Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g16-a03/l1.exe "/home/rzepa/ax3-run/10046461/Gau-391893.inp" -scrdir="/home/rzepa/ax3-run/10046461/" Entering Link 1 = /apps/gaussian/g16-a03/l1.exe PID= 391898. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 26-Apr-2018 ****************************************** %nprocshared=64 Will use up to 64 processors via shared memory. %mem=880000MB %NoSave %Chk=chk.chk %rwf=/scratch2/pbs.487497.ax4-login/rwf ---------------------------------------------------------------------- # IRC=(maxpoints=120,recalc=5,calcfc,maxcycle=40,tight,cartesian,lqa,s tepsize=10) pop(always) b3lyp scrf=(cpcm,solvent=ethanol) def2tzvpp em piricaldispersion=gd3bj integral=(acc2e=14,grid=ultrafine) temp=353.17 ---------------------------------------------------------------------- 1/6=40,7=10,10=4,18=10,26=6,38=1,39=10,42=120,44=1,45=2,71=5,112=353170,172=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=44,7=202,11=2,25=1,27=14,30=1,70=2101,71=2,72=4,74=-5,75=-5,124=41,140=1/1,2,3; 4//1; 5/5=2,38=5,53=4,87=14/2; 8/6=4,10=90,11=11,87=14/1; 11/6=1,8=1,9=11,15=111,16=1,87=14/1,2,10; 10/6=1,13=1,87=14/2; 6/7=2,8=2,9=2,10=2,28=1,87=14/1; 7/10=1,18=20,25=1,87=14/1,2,3,16; 1/6=40,7=10,10=4,18=10,26=6,39=10,42=120,44=1,45=2,71=5/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=44,7=202,11=2,25=1,27=14,30=1,70=2105,71=2,72=4,74=-5,75=-5,124=41,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=4,87=14/2; 8/6=4,10=90,11=11,87=14/1; 11/6=1,8=1,9=11,15=111,16=1,87=14/1,2,10; 10/6=1,13=1,87=14/2; 6/7=2,8=2,9=2,10=2,28=1,87=14/1; 7/10=1,18=20,25=1,87=14/1,2,3,16; 1/6=40,7=10,18=10,26=6,39=10,42=120,44=1,45=2,71=5/23(-9); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1,87=14/1; 99/5=20,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 4.24932 -0.04229 0.20774 C 2.94031 0.08417 -0.248 C 2.15841 -1.06697 -0.33392 C 2.64883 -2.31691 0.02254 C 3.96393 -2.42077 0.45686 C 4.76248 -1.28604 0.55564 C 2.37085 1.40301 -0.69368 O 3.09149 2.47343 -0.09172 C 2.20021 3.57636 0.05421 C 0.88225 2.94388 0.47909 C 0.85251 1.66346 -0.39059 C 0.1362 0.57863 0.31512 O 0.85737 -0.88613 -0.74767 H 4.86204 0.84313 0.28739 H 2.00439 -3.1811 -0.04355 H 4.35932 -3.39019 0.72712 H 0.01598 3.57529 0.29958 H 0.91588 2.69122 1.53885 H 2.62248 4.25081 0.79496 H 0.35612 1.88296 -1.33108 H 5.78276 -1.36875 0.90325 H 2.09029 4.1095 -0.89647 H 0.62564 0.21287 1.20996 C -1.28247 0.43407 0.30435 C -1.89943 -0.28773 1.3488 C -2.09871 0.97419 -0.70456 C -3.2613 -0.44023 1.39623 H -1.2833 -0.72117 2.12418 C -3.4672 0.81414 -0.67746 H -1.65873 1.519 -1.52637 C -4.06076 0.10581 0.37915 H -3.73905 -0.98434 2.19781 H -4.06816 1.23516 -1.46705 H 0.27015 -1.73662 -0.64409 Cl -0.80748 -3.21969 -0.54276 H 2.48041 1.46906 -1.78268 O -5.37806 -0.09954 0.4973 C -6.26043 0.41829 -0.50484 H -7.25787 0.12562 -0.19501 H -6.19321 1.5049 -0.55434 H -6.03445 -0.015 -1.47891 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 120 Step size = 0.100 bohr Integration scheme = LQA Initial Hessian = CalcFC Hessian evaluation = Analytic every 5 predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.249324 -0.042295 0.207738 2 6 0 2.940309 0.084170 -0.248003 3 6 0 2.158412 -1.066970 -0.333917 4 6 0 2.648827 -2.316915 0.022544 5 6 0 3.963935 -2.420773 0.456862 6 6 0 4.762483 -1.286043 0.555641 7 6 0 2.370849 1.403006 -0.693681 8 8 0 3.091490 2.473430 -0.091720 9 6 0 2.200210 3.576363 0.054210 10 6 0 0.882252 2.943876 0.479086 11 6 0 0.852508 1.663462 -0.390587 12 6 0 0.136203 0.578633 0.315122 13 8 0 0.857371 -0.886127 -0.747666 14 1 0 4.862042 0.843126 0.287388 15 1 0 2.004389 -3.181095 -0.043552 16 1 0 4.359316 -3.390190 0.727115 17 1 0 0.015979 3.575287 0.299576 18 1 0 0.915875 2.691217 1.538848 19 1 0 2.622477 4.250808 0.794961 20 1 0 0.356124 1.882964 -1.331082 21 1 0 5.782760 -1.368750 0.903247 22 1 0 2.090285 4.109503 -0.896473 23 1 0 0.625640 0.212865 1.209955 24 6 0 -1.282468 0.434066 0.304348 25 6 0 -1.899428 -0.287728 1.348797 26 6 0 -2.098706 0.974186 -0.704559 27 6 0 -3.261296 -0.440231 1.396230 28 1 0 -1.283301 -0.721166 2.124183 29 6 0 -3.467204 0.814143 -0.677456 30 1 0 -1.658726 1.519003 -1.526371 31 6 0 -4.060757 0.105813 0.379152 32 1 0 -3.739051 -0.984341 2.197811 33 1 0 -4.068163 1.235165 -1.467049 34 1 0 0.270155 -1.736617 -0.644094 35 17 0 -0.807484 -3.219691 -0.542764 36 1 0 2.480411 1.469058 -1.782676 37 8 0 -5.378061 -0.099544 0.497303 38 6 0 -6.260428 0.418287 -0.504839 39 1 0 -7.257871 0.125623 -0.195013 40 1 0 -6.193208 1.504899 -0.554336 41 1 0 -6.034447 -0.015000 -1.478909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391839 0.000000 3 C 2.390662 1.394226 0.000000 4 C 2.787434 2.433797 1.389220 0.000000 5 C 2.408458 2.796316 2.391239 1.388858 0.000000 6 C 1.389704 2.417364 2.760524 2.411313 1.391061 7 C 2.535768 1.504075 2.505062 3.798428 4.299181 8 O 2.785521 2.399134 3.669295 4.812111 5.001533 9 C 4.161385 3.582526 4.659713 5.910413 6.264064 10 C 4.508661 3.597524 4.286776 5.568226 6.186819 11 C 3.847852 2.621719 3.027186 4.386438 5.203857 12 C 4.161112 2.902519 2.686744 3.844877 4.864983 13 O 3.623562 2.351546 1.377172 2.418614 3.668347 14 H 1.079693 2.134412 3.368100 3.867082 3.389448 15 H 3.867164 3.402897 2.139524 1.080036 2.160631 16 H 3.389728 3.877579 3.371516 2.138718 1.081264 17 H 5.569250 4.586878 5.151881 6.459619 7.180796 18 H 4.511743 3.753380 4.378940 5.512139 6.049281 19 H 4.628412 4.306932 5.456050 6.613041 6.813503 20 H 4.607776 3.329674 3.597873 4.972703 5.893657 21 H 2.143512 3.393506 3.841555 3.390603 2.148054 22 H 4.808134 4.164896 5.207397 6.515781 6.927235 23 H 3.768373 2.738594 2.524066 3.450075 4.318265 24 C 5.553105 4.273098 3.807906 4.806494 5.974789 25 C 6.258547 5.109906 4.461481 5.153947 6.302734 26 C 6.493305 5.137338 4.735689 5.822293 7.044875 27 C 7.614478 6.437267 5.723587 6.351260 7.550425 28 H 5.894368 4.910674 4.243492 4.735497 5.762127 29 C 7.814209 6.463243 5.941731 6.906472 8.183714 30 H 6.352153 4.984385 4.762326 5.972304 7.146283 31 C 8.313169 7.029134 6.368827 7.142499 8.413403 32 H 8.286252 7.192883 6.418453 6.878410 8.026844 33 H 8.580059 7.206215 6.734542 7.743004 9.032270 34 H 4.407963 3.256053 2.027351 2.537564 3.914612 35 Cl 6.019171 5.004831 3.670745 3.616720 4.940037 36 H 3.061860 2.117697 2.938371 4.197710 4.727278 37 O 9.631909 8.353712 7.643642 8.341047 9.626143 38 C 10.543946 9.210384 8.550560 9.334575 10.654704 39 H 11.515466 10.198402 9.492522 10.205684 11.525537 40 H 10.583999 9.248429 8.741433 9.649903 10.936222 41 H 10.421203 9.059316 8.339100 9.107822 10.464349 6 7 8 9 10 6 C 0.000000 7 C 3.809423 0.000000 8 O 4.164725 1.423899 0.000000 9 C 5.519028 2.304764 1.425530 0.000000 10 C 5.740581 2.442455 2.329779 1.522357 0.000000 11 C 4.988270 1.570052 2.399669 2.381876 1.548121 12 C 4.993730 2.586681 3.534049 3.648915 2.485528 13 O 4.136236 2.744751 4.087563 4.728639 4.021749 14 H 2.148309 2.735325 2.436487 3.822343 4.504290 15 H 3.399609 4.644453 5.758278 6.761002 6.248810 16 H 2.149275 5.380278 6.054743 7.324439 7.229930 17 H 6.799074 3.354218 3.290284 2.197970 1.086891 18 H 5.619758 2.959835 2.727541 2.153404 1.089983 19 H 5.940844 3.223252 2.040894 1.087152 2.199143 20 H 5.746158 2.166969 3.060538 2.861343 2.163112 21 H 1.081034 4.676959 4.795336 6.165199 6.541685 22 H 6.193641 2.728547 2.080089 1.095500 2.170298 23 H 4.448407 2.843592 3.589558 3.889490 2.838740 24 C 6.289941 3.909172 4.842249 4.697408 3.318990 25 C 6.782831 5.026486 5.882886 5.780500 4.351714 26 C 7.332984 4.490091 5.437042 5.082098 3.763881 27 C 8.111906 6.283812 7.145719 6.911012 5.427921 28 H 6.271437 5.079889 5.852731 5.906639 4.563825 29 C 8.582486 5.867698 6.790639 6.347029 4.979068 30 H 7.309924 4.116346 5.053088 4.649983 3.536763 31 C 8.934091 6.648250 7.548640 7.165892 5.700695 32 H 8.663938 7.168753 7.990896 7.789086 6.304074 33 H 9.403620 6.487460 7.394961 6.862065 5.586926 34 H 4.671552 3.777910 5.097994 5.695656 4.852136 35 Cl 5.997502 5.611943 6.914988 7.455799 6.472167 36 H 4.273892 1.096484 2.059493 2.809519 3.137638 37 O 10.209888 7.982587 8.871326 8.434382 6.960909 38 C 11.204193 8.689320 9.583979 9.048114 7.639672 39 H 12.126220 9.725874 10.612829 10.070999 8.640519 40 H 11.359954 8.565796 9.346532 8.666645 7.293884 41 H 11.060228 8.560159 9.560298 9.113611 7.773636 11 12 13 14 15 11 C 0.000000 12 C 1.479179 0.000000 13 O 2.574477 1.948107 0.000000 14 H 4.148369 4.733317 4.483196 0.000000 15 H 4.991693 4.213588 2.660509 4.946723 0.000000 16 H 6.251909 5.809990 4.550707 4.285681 2.486631 17 H 2.197994 2.999105 4.659277 5.563199 7.051256 18 H 2.187011 2.562891 4.246052 4.533632 6.178422 19 H 3.351518 4.460569 5.646538 4.109207 7.504554 20 H 1.085868 2.111784 2.873932 4.899388 5.478979 21 H 5.930911 6.001817 5.217078 2.473743 4.296174 22 H 2.787675 4.213484 5.147673 4.444477 7.340823 23 H 2.171966 1.083542 2.256937 4.381262 3.871846 24 C 2.559779 1.426058 2.725537 6.158134 4.898352 25 C 3.795491 2.441897 3.514709 6.937067 5.054700 26 C 3.046857 2.488177 3.492994 7.032293 5.876962 27 C 4.953949 3.708082 4.664604 8.298503 6.108416 28 H 4.070896 2.641433 3.585694 6.601974 4.643192 29 C 4.411751 3.745025 4.647343 8.384993 6.804564 30 H 2.759921 2.738094 3.566760 6.801981 6.140691 31 C 5.211424 4.223994 5.142144 8.953681 6.911472 32 H 5.898565 4.583120 5.460089 8.998230 6.544962 33 H 5.055216 4.613443 5.410940 9.109353 7.642354 34 H 3.458893 2.509666 1.038694 5.348660 2.335537 35 Cl 5.159836 4.006716 2.873891 7.024184 2.856104 36 H 2.150762 3.269392 3.041776 3.217005 4.987492 37 O 6.535788 5.558796 6.406970 10.285543 8.018045 38 C 7.222006 6.450964 7.240409 11.158739 9.026380 39 H 8.257206 7.425482 8.196720 12.150713 9.835994 40 H 7.049401 6.455645 7.447485 11.106979 9.456216 41 H 7.171598 6.453515 6.985036 11.072021 8.758270 16 17 18 19 20 16 H 0.000000 17 H 8.219808 0.000000 18 H 7.035603 1.768386 0.000000 19 H 7.836202 2.737803 2.428617 0.000000 20 H 6.933100 2.374595 3.033660 3.906802 0.000000 21 H 2.478595 7.619954 6.369764 6.448144 6.709266 22 H 8.001871 2.453298 3.053124 1.778805 2.855464 23 H 5.211092 3.536433 2.516870 4.523777 3.052661 24 C 6.828865 3.399008 3.383997 5.482410 2.731103 25 C 7.013105 4.437627 4.103190 6.430604 4.120822 26 C 7.924867 3.499414 4.131437 5.939223 2.691579 27 C 8.199006 5.297883 5.222553 7.548917 5.091286 28 H 6.396453 4.845289 4.101628 6.460840 4.626885 29 C 8.994646 4.550942 5.258022 7.145830 4.023363 30 H 8.086731 3.219786 4.171118 5.583909 2.056751 31 C 9.123637 5.353817 5.726786 7.875246 5.058854 32 H 8.575232 6.204333 5.967604 8.357260 6.119230 33 H 9.860562 5.027658 5.999679 7.679548 4.473527 34 H 4.619065 5.401060 4.978746 6.591932 3.685202 35 Cl 5.323297 6.896329 6.499377 8.328415 5.292685 36 H 5.782874 3.852973 3.869621 3.795067 2.210848 37 O 10.280938 6.529865 6.963246 9.111683 6.336735 38 C 11.349061 7.071564 7.800141 9.761337 6.826912 39 H 12.172523 8.065587 8.740634 10.752604 7.896318 40 H 11.702981 6.600732 7.505187 9.331501 6.606059 41 H 11.148487 7.256777 8.045958 9.915136 6.668097 21 22 23 24 25 21 H 0.000000 22 H 6.847235 0.000000 23 H 5.402912 4.665406 0.000000 24 C 7.316165 5.130913 2.123660 0.000000 25 C 7.770659 6.347810 2.577953 1.411560 0.000000 26 C 8.378060 5.235904 3.415705 1.405656 2.418349 27 C 9.104951 7.388910 3.945821 2.423295 1.371200 28 H 7.199949 6.621239 2.313500 2.155542 1.081067 29 C 9.634598 6.464755 4.547003 2.425174 2.788860 30 H 8.343733 4.600276 3.796289 2.161063 3.404234 31 C 9.967138 7.449300 4.760674 2.798613 2.401339 32 H 9.617097 8.336846 4.632460 3.410554 2.142499 33 H 10.461327 6.820107 5.499386 3.397014 3.866730 34 H 5.737457 6.128107 2.713734 2.832322 3.282985 35 Cl 6.996303 7.889186 4.111972 3.780628 3.656057 36 H 5.115940 2.812384 3.738186 4.425623 5.663516 37 O 11.240089 8.685326 6.053916 4.134713 3.586271 38 C 12.256206 9.138538 7.099342 5.043325 4.790902 39 H 13.171841 10.185842 8.008202 6.004161 5.591701 40 H 12.401863 8.690068 7.160919 5.098959 5.027123 41 H 12.130692 9.130281 7.186006 5.095387 5.016840 26 27 28 29 30 26 C 0.000000 27 C 2.786666 0.000000 28 H 3.397188 2.126336 0.000000 29 C 1.378092 2.432288 3.869856 0.000000 30 H 1.079714 3.866319 4.299517 2.118509 0.000000 31 C 2.403778 1.404190 3.382793 1.403729 3.376075 32 H 3.866563 1.080202 2.470908 3.402294 4.946111 33 H 2.127972 3.414140 4.947690 1.077900 2.426823 34 H 3.600502 4.279566 3.332826 4.524969 3.885622 35 Cl 4.391131 4.184051 3.685327 4.833639 4.913992 36 H 4.730280 6.835059 5.850313 6.084781 4.147366 37 O 3.653976 2.324830 4.449743 2.422035 4.533035 38 C 4.203433 3.653206 5.742988 2.826411 4.840534 39 H 5.253255 4.338763 6.464612 3.882779 5.921525 40 H 4.131485 4.022977 6.019719 2.814853 4.637518 41 H 4.131364 4.017165 6.004526 2.814345 4.637063 31 32 33 34 35 31 C 0.000000 32 H 2.144633 0.000000 33 H 2.164244 4.297176 0.000000 34 H 4.816470 4.971526 5.322569 0.000000 35 Cl 4.742646 4.593650 5.597505 1.836050 0.000000 36 H 7.022736 7.781076 6.560347 4.056840 5.859352 37 O 1.338440 2.522092 2.712187 5.990421 5.630917 38 C 2.391157 3.953356 2.529657 6.878337 6.555221 39 H 3.248322 4.397696 3.608795 7.767934 7.274582 40 H 2.715913 4.448990 2.328436 7.231220 7.164349 41 H 2.713381 4.441479 2.330091 6.588542 6.202221 36 37 38 39 40 36 H 0.000000 37 O 8.331530 0.000000 38 C 8.896025 1.432134 0.000000 39 H 9.957893 2.015859 1.084683 0.000000 40 H 8.760238 2.084381 1.089814 1.779052 0.000000 41 H 8.648555 2.084083 1.089778 1.779025 1.786094 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4151568 0.1594552 0.1227484 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1919.5672265486 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1919.4752397496 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54041 LenP2D= 109712. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.86D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26516187. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 2963. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2257 938. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 2963. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2954 2831. Error on total polarization charges = 0.01949 SCF Done: E(RB3LYP) = -1383.68410180 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.47994087D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54041 LenP2D= 109712. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 39 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 42 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 120 vectors produced by pass 0 Test12= 7.35D-14 1.00D-09 XBig12= 1.53D-01 1.64D-01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 7.35D-14 1.00D-09 XBig12= 3.51D-02 5.06D-02. 120 vectors produced by pass 2 Test12= 7.35D-14 1.00D-09 XBig12= 4.86D-04 1.88D-03. 120 vectors produced by pass 3 Test12= 7.35D-14 1.00D-09 XBig12= 2.51D-06 1.31D-04. 120 vectors produced by pass 4 Test12= 7.35D-14 1.00D-09 XBig12= 6.61D-09 5.00D-06. 118 vectors produced by pass 5 Test12= 7.35D-14 1.00D-09 XBig12= 1.85D-11 3.30D-07. 44 vectors produced by pass 6 Test12= 7.35D-14 1.00D-09 XBig12= 3.81D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 762 with 126 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.42701 -19.19183 -19.18617 -19.14499 -10.27226 Alpha occ. eigenvalues -- -10.26942 -10.24863 -10.24771 -10.23249 -10.22715 Alpha occ. eigenvalues -- -10.20977 -10.20878 -10.20590 -10.20469 -10.19600 Alpha occ. eigenvalues -- -10.19520 -10.19192 -10.19106 -10.18480 -10.18440 Alpha occ. eigenvalues -- -10.18356 -10.17981 -9.36016 -7.11677 -7.11557 Alpha occ. eigenvalues -- -7.11552 -1.09772 -1.08447 -1.05934 -0.89347 Alpha occ. eigenvalues -- -0.87092 -0.84669 -0.79573 -0.79139 -0.78156 Alpha occ. eigenvalues -- -0.75457 -0.74590 -0.72788 -0.72156 -0.68598 Alpha occ. eigenvalues -- -0.64842 -0.64585 -0.62857 -0.61389 -0.60790 Alpha occ. eigenvalues -- -0.57850 -0.56238 -0.55644 -0.53581 -0.52263 Alpha occ. eigenvalues -- -0.50801 -0.50137 -0.49609 -0.48962 -0.48052 Alpha occ. eigenvalues -- -0.47328 -0.46911 -0.45741 -0.45156 -0.44447 Alpha occ. eigenvalues -- -0.44086 -0.43455 -0.42409 -0.41500 -0.41028 Alpha occ. eigenvalues -- -0.40601 -0.39317 -0.38473 -0.37551 -0.37304 Alpha occ. eigenvalues -- -0.36471 -0.36180 -0.35356 -0.35080 -0.34636 Alpha occ. eigenvalues -- -0.33845 -0.28791 -0.28088 -0.27363 -0.26608 Alpha occ. eigenvalues -- -0.26141 -0.25895 -0.25717 -0.24367 Alpha virt. eigenvalues -- -0.09961 -0.03467 -0.02726 -0.01303 0.00987 Alpha virt. eigenvalues -- 0.03094 0.04407 0.04534 0.05461 0.05761 Alpha virt. eigenvalues -- 0.06328 0.07327 0.07604 0.08587 0.09057 Alpha virt. eigenvalues -- 0.09425 0.09910 0.10017 0.10646 0.11382 Alpha virt. eigenvalues -- 0.11597 0.11860 0.12261 0.12397 0.12954 Alpha virt. eigenvalues -- 0.13446 0.13926 0.14161 0.14782 0.15145 Alpha virt. eigenvalues -- 0.16066 0.16974 0.17276 0.17761 0.18145 Alpha virt. eigenvalues -- 0.18954 0.19131 0.19483 0.19879 0.20492 Alpha virt. eigenvalues -- 0.20749 0.21219 0.21946 0.22152 0.22353 Alpha virt. eigenvalues -- 0.22843 0.23021 0.23992 0.24259 0.24437 Alpha virt. eigenvalues -- 0.24744 0.25353 0.25859 0.26783 0.27145 Alpha virt. eigenvalues -- 0.27782 0.28358 0.28779 0.29326 0.29633 Alpha virt. eigenvalues -- 0.30003 0.30905 0.31298 0.31574 0.32220 Alpha virt. eigenvalues -- 0.32602 0.32838 0.33000 0.33503 0.34122 Alpha virt. eigenvalues -- 0.34416 0.34870 0.35727 0.35886 0.36163 Alpha virt. eigenvalues -- 0.36628 0.36880 0.37089 0.37611 0.38295 Alpha virt. eigenvalues -- 0.38465 0.39017 0.39214 0.39696 0.39807 Alpha virt. eigenvalues -- 0.40274 0.40939 0.41072 0.41527 0.41630 Alpha virt. eigenvalues -- 0.42030 0.42277 0.42891 0.43365 0.43581 Alpha virt. eigenvalues -- 0.43738 0.43869 0.44463 0.44687 0.44960 Alpha virt. eigenvalues -- 0.45484 0.45799 0.46274 0.46418 0.46680 Alpha virt. eigenvalues -- 0.46850 0.47293 0.47952 0.48759 0.49275 Alpha virt. eigenvalues -- 0.49589 0.49884 0.50243 0.50307 0.51043 Alpha virt. eigenvalues -- 0.51629 0.52395 0.52701 0.53230 0.53926 Alpha virt. eigenvalues -- 0.54978 0.55437 0.57028 0.57872 0.58815 Alpha virt. eigenvalues -- 0.59224 0.59334 0.59909 0.61138 0.61226 Alpha virt. eigenvalues -- 0.61682 0.61848 0.62608 0.62775 0.63616 Alpha virt. eigenvalues -- 0.63948 0.64437 0.64532 0.66069 0.66163 Alpha virt. eigenvalues -- 0.66358 0.66769 0.67495 0.68037 0.68710 Alpha virt. eigenvalues -- 0.69310 0.69648 0.70534 0.71055 0.71832 Alpha virt. eigenvalues -- 0.72390 0.72422 0.72684 0.73738 0.74017 Alpha virt. eigenvalues -- 0.75106 0.75397 0.75888 0.76727 0.77345 Alpha virt. eigenvalues -- 0.77794 0.78458 0.79327 0.80091 0.80286 Alpha virt. eigenvalues -- 0.81034 0.81552 0.82323 0.82778 0.83139 Alpha virt. eigenvalues -- 0.83847 0.85024 0.85272 0.85995 0.86156 Alpha virt. eigenvalues -- 0.86827 0.87061 0.87761 0.88186 0.88862 Alpha virt. eigenvalues -- 0.89697 0.89982 0.91484 0.91868 0.92615 Alpha virt. eigenvalues -- 0.93135 0.93708 0.94634 0.94906 0.95494 Alpha virt. eigenvalues -- 0.96223 0.96486 0.97176 0.97424 0.98448 Alpha virt. eigenvalues -- 0.98729 0.98798 0.99451 1.00492 1.00847 Alpha virt. eigenvalues -- 1.01160 1.02316 1.02907 1.03333 1.03709 Alpha virt. eigenvalues -- 1.04545 1.05460 1.05675 1.05889 1.06374 Alpha virt. eigenvalues -- 1.07108 1.08069 1.08415 1.09025 1.09480 Alpha virt. eigenvalues -- 1.10343 1.11418 1.12009 1.13425 1.13820 Alpha virt. eigenvalues -- 1.14232 1.14969 1.15232 1.15991 1.16726 Alpha virt. eigenvalues -- 1.17207 1.17914 1.18482 1.19161 1.19446 Alpha virt. eigenvalues -- 1.20533 1.21239 1.21673 1.22074 1.22903 Alpha virt. eigenvalues -- 1.23526 1.24130 1.24576 1.25390 1.25874 Alpha virt. eigenvalues -- 1.26187 1.27278 1.28051 1.28635 1.29234 Alpha virt. eigenvalues -- 1.29853 1.30145 1.30591 1.31219 1.31922 Alpha virt. eigenvalues -- 1.32458 1.33054 1.33340 1.33932 1.34857 Alpha virt. eigenvalues -- 1.35599 1.36382 1.36650 1.37157 1.38169 Alpha virt. eigenvalues -- 1.38663 1.38751 1.39004 1.39975 1.40345 Alpha virt. eigenvalues -- 1.40897 1.40927 1.41534 1.42129 1.42227 Alpha virt. eigenvalues -- 1.43578 1.43729 1.44886 1.45739 1.46205 Alpha virt. eigenvalues -- 1.46488 1.47368 1.47571 1.48281 1.49166 Alpha virt. eigenvalues -- 1.49558 1.50708 1.51349 1.51838 1.52349 Alpha virt. eigenvalues -- 1.52938 1.53059 1.53715 1.54386 1.55119 Alpha virt. eigenvalues -- 1.56172 1.56424 1.57087 1.57559 1.58320 Alpha virt. eigenvalues -- 1.58746 1.59418 1.60456 1.60832 1.62077 Alpha virt. eigenvalues -- 1.62903 1.63008 1.63963 1.65138 1.66178 Alpha virt. eigenvalues -- 1.66766 1.67372 1.67831 1.68503 1.68967 Alpha virt. eigenvalues -- 1.70106 1.70613 1.71521 1.72858 1.73265 Alpha virt. eigenvalues -- 1.74499 1.75987 1.76276 1.76850 1.78748 Alpha virt. eigenvalues -- 1.79661 1.80295 1.81045 1.81457 1.82361 Alpha virt. eigenvalues -- 1.83284 1.84796 1.85490 1.86122 1.86855 Alpha virt. eigenvalues -- 1.88649 1.89447 1.89943 1.90672 1.92070 Alpha virt. eigenvalues -- 1.92321 1.92624 1.93427 1.93438 1.95920 Alpha virt. eigenvalues -- 1.96611 1.97610 1.98310 1.99126 1.99981 Alpha virt. eigenvalues -- 2.00323 2.01390 2.02347 2.03052 2.03738 Alpha virt. eigenvalues -- 2.04878 2.06462 2.06631 2.08195 2.09317 Alpha virt. eigenvalues -- 2.10495 2.11024 2.13056 2.13664 2.14401 Alpha virt. eigenvalues -- 2.15142 2.15843 2.16304 2.16538 2.16864 Alpha virt. eigenvalues -- 2.18090 2.18591 2.18987 2.19140 2.20306 Alpha virt. eigenvalues -- 2.21278 2.21696 2.22694 2.24052 2.25427 Alpha virt. eigenvalues -- 2.25522 2.26297 2.27871 2.28281 2.28941 Alpha virt. eigenvalues -- 2.30173 2.30946 2.31346 2.32360 2.33786 Alpha virt. eigenvalues -- 2.34726 2.35094 2.36489 2.36874 2.37921 Alpha virt. eigenvalues -- 2.39320 2.40010 2.40886 2.41497 2.43405 Alpha virt. eigenvalues -- 2.44038 2.45191 2.45893 2.48116 2.49217 Alpha virt. eigenvalues -- 2.50448 2.51953 2.53997 2.54643 2.55146 Alpha virt. eigenvalues -- 2.55968 2.57219 2.58320 2.58946 2.60389 Alpha virt. eigenvalues -- 2.62082 2.62801 2.64042 2.64901 2.65405 Alpha virt. eigenvalues -- 2.66095 2.67411 2.68441 2.68552 2.69487 Alpha virt. eigenvalues -- 2.70300 2.70688 2.71585 2.71731 2.72382 Alpha virt. eigenvalues -- 2.72906 2.73275 2.74405 2.74979 2.75630 Alpha virt. eigenvalues -- 2.76770 2.77456 2.77562 2.78121 2.78446 Alpha virt. eigenvalues -- 2.79082 2.79429 2.80313 2.81097 2.81205 Alpha virt. eigenvalues -- 2.82244 2.82923 2.83872 2.84501 2.84886 Alpha virt. eigenvalues -- 2.85247 2.86340 2.86804 2.87349 2.87516 Alpha virt. eigenvalues -- 2.88209 2.89350 2.89986 2.90656 2.90836 Alpha virt. eigenvalues -- 2.92967 2.93121 2.93816 2.94619 2.94746 Alpha virt. eigenvalues -- 2.95388 2.96413 2.96902 2.97653 2.98665 Alpha virt. eigenvalues -- 2.98900 2.99771 3.00094 3.00751 3.00872 Alpha virt. eigenvalues -- 3.01860 3.02266 3.02638 3.03165 3.03778 Alpha virt. eigenvalues -- 3.03949 3.04784 3.04919 3.05826 3.05861 Alpha virt. eigenvalues -- 3.06516 3.07180 3.07258 3.07757 3.08133 Alpha virt. eigenvalues -- 3.09898 3.10541 3.11016 3.11897 3.12282 Alpha virt. eigenvalues -- 3.12472 3.13462 3.13756 3.14161 3.14781 Alpha virt. eigenvalues -- 3.15373 3.17091 3.17306 3.17530 3.18102 Alpha virt. eigenvalues -- 3.18213 3.19352 3.19753 3.19987 3.20642 Alpha virt. eigenvalues -- 3.21068 3.21625 3.22197 3.23060 3.23185 Alpha virt. eigenvalues -- 3.24213 3.25272 3.26158 3.26329 3.26745 Alpha virt. eigenvalues -- 3.27772 3.27886 3.28807 3.29319 3.29657 Alpha virt. eigenvalues -- 3.29946 3.29978 3.30808 3.31322 3.32406 Alpha virt. eigenvalues -- 3.33360 3.33667 3.34439 3.35089 3.35484 Alpha virt. eigenvalues -- 3.36028 3.36385 3.37627 3.38609 3.38652 Alpha virt. eigenvalues -- 3.38890 3.39679 3.40017 3.40688 3.41547 Alpha virt. eigenvalues -- 3.41977 3.42993 3.44140 3.44817 3.45246 Alpha virt. eigenvalues -- 3.46203 3.46712 3.47055 3.47511 3.47976 Alpha virt. eigenvalues -- 3.48990 3.49385 3.49873 3.51488 3.51554 Alpha virt. eigenvalues -- 3.51809 3.51985 3.53138 3.53835 3.54502 Alpha virt. eigenvalues -- 3.55644 3.56131 3.56469 3.57280 3.58388 Alpha virt. eigenvalues -- 3.58717 3.59695 3.60234 3.60891 3.61261 Alpha virt. eigenvalues -- 3.61806 3.62722 3.63605 3.64592 3.65163 Alpha virt. eigenvalues -- 3.66082 3.66630 3.67515 3.68163 3.69217 Alpha virt. eigenvalues -- 3.69590 3.70578 3.70986 3.72096 3.72626 Alpha virt. eigenvalues -- 3.73731 3.74753 3.74861 3.75225 3.76277 Alpha virt. eigenvalues -- 3.76555 3.77240 3.77929 3.78200 3.79328 Alpha virt. eigenvalues -- 3.79862 3.79962 3.80478 3.81304 3.81856 Alpha virt. eigenvalues -- 3.82683 3.83232 3.83821 3.84681 3.85202 Alpha virt. eigenvalues -- 3.86183 3.86367 3.87142 3.87400 3.87789 Alpha virt. eigenvalues -- 3.88214 3.89186 3.90473 3.91137 3.91249 Alpha virt. eigenvalues -- 3.91998 3.93703 3.94091 3.95046 3.95442 Alpha virt. eigenvalues -- 3.96194 3.97067 3.97573 3.98447 3.98881 Alpha virt. eigenvalues -- 4.00387 4.00472 4.01260 4.01458 4.02428 Alpha virt. eigenvalues -- 4.02845 4.04550 4.04951 4.06259 4.06717 Alpha virt. eigenvalues -- 4.07307 4.07761 4.08372 4.09328 4.09900 Alpha virt. eigenvalues -- 4.10462 4.11186 4.11832 4.12438 4.12828 Alpha virt. eigenvalues -- 4.13098 4.14969 4.15570 4.16519 4.17773 Alpha virt. eigenvalues -- 4.18461 4.18780 4.19221 4.20054 4.20987 Alpha virt. eigenvalues -- 4.21072 4.21530 4.22286 4.22520 4.23392 Alpha virt. eigenvalues -- 4.23581 4.24355 4.24555 4.25526 4.25907 Alpha virt. eigenvalues -- 4.26710 4.27159 4.27787 4.29715 4.29951 Alpha virt. eigenvalues -- 4.30144 4.30940 4.31348 4.32309 4.32996 Alpha virt. eigenvalues -- 4.33682 4.34639 4.36252 4.37072 4.37740 Alpha virt. eigenvalues -- 4.38249 4.38933 4.39809 4.40520 4.40660 Alpha virt. eigenvalues -- 4.42911 4.43792 4.45421 4.46551 4.48138 Alpha virt. eigenvalues -- 4.48908 4.50642 4.50714 4.51158 4.53034 Alpha virt. eigenvalues -- 4.53505 4.54280 4.55918 4.56360 4.56757 Alpha virt. eigenvalues -- 4.57375 4.57820 4.59302 4.59706 4.62794 Alpha virt. eigenvalues -- 4.63623 4.64355 4.66360 4.66694 4.67228 Alpha virt. eigenvalues -- 4.68149 4.68433 4.69931 4.70682 4.72004 Alpha virt. eigenvalues -- 4.72181 4.72398 4.73490 4.73537 4.74858 Alpha virt. eigenvalues -- 4.75571 4.76113 4.76807 4.77582 4.78721 Alpha virt. eigenvalues -- 4.79990 4.80576 4.81232 4.83082 4.83682 Alpha virt. eigenvalues -- 4.85436 4.86285 4.88051 4.90809 4.91236 Alpha virt. eigenvalues -- 4.91929 4.94027 4.95321 4.95799 4.96792 Alpha virt. eigenvalues -- 4.96991 4.98583 4.99945 5.00491 5.01053 Alpha virt. eigenvalues -- 5.02511 5.03620 5.04177 5.05651 5.07906 Alpha virt. eigenvalues -- 5.08477 5.11082 5.11930 5.12611 5.13863 Alpha virt. eigenvalues -- 5.14623 5.14970 5.17677 5.18966 5.20128 Alpha virt. eigenvalues -- 5.20666 5.22127 5.22567 5.23272 5.24177 Alpha virt. eigenvalues -- 5.25346 5.25698 5.27513 5.29064 5.29998 Alpha virt. eigenvalues -- 5.31468 5.32261 5.33259 5.34473 5.35630 Alpha virt. eigenvalues -- 5.37187 5.37721 5.38746 5.39644 5.41625 Alpha virt. eigenvalues -- 5.42099 5.44130 5.45143 5.45935 5.48968 Alpha virt. eigenvalues -- 5.49202 5.53524 5.54047 5.54088 5.55079 Alpha virt. eigenvalues -- 5.56088 5.56465 5.59771 5.60138 5.61193 Alpha virt. eigenvalues -- 5.61990 5.63683 5.66076 5.67499 5.69726 Alpha virt. eigenvalues -- 5.70502 5.71704 5.73847 5.74618 5.76469 Alpha virt. eigenvalues -- 5.78939 5.80884 5.85837 5.86317 5.89387 Alpha virt. eigenvalues -- 5.90550 5.93320 5.96118 5.97969 6.02094 Alpha virt. eigenvalues -- 6.05563 6.07244 6.09473 6.16307 6.26452 Alpha virt. eigenvalues -- 6.27895 6.29819 6.31215 6.37538 6.41377 Alpha virt. eigenvalues -- 6.49464 6.53047 6.68652 6.79224 6.80957 Alpha virt. eigenvalues -- 6.81351 6.83599 6.89895 6.92000 6.92311 Alpha virt. eigenvalues -- 6.93891 6.97240 7.04777 7.23334 7.29446 Alpha virt. eigenvalues -- 7.36240 7.39757 7.47069 7.49190 7.57328 Alpha virt. eigenvalues -- 8.12438 8.13484 8.16545 8.21157 8.25672 Alpha virt. eigenvalues -- 10.77506 10.82065 11.04321 22.59242 22.75593 Alpha virt. eigenvalues -- 22.97491 23.07411 23.12780 23.13991 23.19192 Alpha virt. eigenvalues -- 23.20469 23.21218 23.25036 23.26138 23.27959 Alpha virt. eigenvalues -- 23.30522 23.39716 23.48578 23.56870 24.01859 Alpha virt. eigenvalues -- 24.05242 25.00536 44.31090 44.33241 44.44208 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.401920 0.090763 0.119236 -0.202348 0.105075 0.335111 2 C 0.090763 5.932237 -0.008158 0.182818 -0.210986 0.102861 3 C 0.119236 -0.008158 5.456177 0.190943 0.163807 -0.183976 4 C -0.202348 0.182818 0.190943 5.324953 0.254188 0.097019 5 C 0.105075 -0.210986 0.163807 0.254188 5.140384 0.347795 6 C 0.335111 0.102861 -0.183976 0.097019 0.347795 5.076621 7 C -0.108947 0.200508 -0.059274 -0.002070 -0.004452 0.007997 8 O 0.033044 -0.120058 -0.000522 -0.000362 0.000481 -0.000641 9 C -0.002127 -0.000137 0.000860 -0.000071 0.000018 -0.000064 10 C 0.000654 0.005448 0.004223 0.000294 -0.000012 -0.000025 11 C 0.055352 0.115654 -0.100624 0.000101 0.000387 -0.001489 12 C -0.017329 -0.056449 -0.013433 -0.004096 0.000524 0.000874 13 O 0.005474 -0.105992 0.310824 -0.069986 0.010533 -0.001685 14 H 0.446506 -0.059002 0.010371 -0.004816 0.012115 -0.038136 15 H -0.008337 0.028275 -0.081478 0.431649 -0.057233 0.017600 16 H 0.006662 -0.001329 0.006655 -0.029618 0.419531 -0.031851 17 H -0.000213 -0.000758 -0.000034 0.000008 -0.000002 0.000005 18 H 0.000511 -0.002432 0.000562 -0.000062 0.000010 -0.000012 19 H -0.000652 0.002052 0.000004 0.000004 -0.000003 -0.000009 20 H -0.001244 -0.000940 0.002026 0.000205 -0.000028 0.000066 21 H -0.043050 0.013062 -0.003367 0.010533 -0.038116 0.430195 22 H 0.000027 -0.003443 0.000275 -0.000001 -0.000002 0.000015 23 H -0.005196 -0.004343 0.006448 0.008232 -0.001584 0.000945 24 C 0.000826 -0.005179 0.009787 -0.002343 0.000643 -0.000315 25 C -0.000145 0.001262 -0.001013 0.000613 -0.000091 0.000041 26 C -0.000208 -0.004806 0.008291 0.000295 -0.000006 -0.000002 27 C 0.000012 -0.000429 -0.000342 -0.000025 0.000026 -0.000005 28 H -0.000056 0.000229 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0.003245 0.001731 28 H -0.000141 0.000024 0.000000 -0.000003 -0.000002 29 C -0.092117 -0.008990 -0.001195 0.006394 0.005423 30 H -0.000063 -0.000104 0.000002 -0.000030 0.000001 31 C 0.397199 -0.061367 0.003728 -0.009620 -0.007810 32 H 0.011342 -0.000443 -0.000238 0.000195 0.000139 33 H -0.009265 0.003541 -0.000616 0.002306 0.001460 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000027 -0.000025 0.000000 0.000001 0.000003 36 H -0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.867546 0.240085 -0.028141 -0.040599 -0.040108 38 C 0.240085 4.755858 0.404755 0.409036 0.410095 39 H -0.028141 0.404755 0.527136 -0.020097 -0.019802 40 H -0.040599 0.409036 -0.020097 0.560749 -0.037139 41 H -0.040108 0.410095 -0.019802 -0.037139 0.558861 Mulliken charges: 1 1 C -0.204105 2 C -0.024710 3 C 0.165005 4 C -0.167259 5 C -0.139316 6 C -0.159725 7 C 0.147298 8 O -0.348863 9 C 0.016719 10 C -0.199446 11 C 0.081310 12 C 0.116874 13 O -0.286565 14 H 0.144736 15 H 0.117852 16 H 0.153498 17 H 0.102513 18 H 0.097217 19 H 0.102623 20 H 0.086430 21 H 0.149659 22 H 0.085164 23 H 0.202185 24 C -0.032326 25 C -0.094232 26 C -0.164451 27 C -0.194575 28 H 0.143174 29 C -0.182505 30 H 0.152119 31 C 0.285728 32 H 0.143626 33 H 0.146134 34 H 0.248461 35 Cl -0.768846 36 H 0.101979 37 O -0.267645 38 C -0.148270 39 H 0.135054 40 H 0.128257 41 H 0.129221 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059369 2 C -0.024710 3 C 0.165005 4 C -0.049407 5 C 0.014182 6 C -0.010066 7 C 0.249277 8 O -0.348863 9 C 0.204507 10 C 0.000284 11 C 0.167740 12 C 0.319060 13 O -0.038103 24 C -0.032326 25 C 0.048942 26 C -0.012331 27 C -0.050949 29 C -0.036371 31 C 0.285728 35 Cl -0.768846 37 O -0.267645 38 C 0.244263 APT charges: 1 1 C -0.778979 2 C -0.247101 3 C -0.247580 4 C -0.419437 5 C -0.666374 6 C -0.756317 7 C -0.388574 8 O -0.244777 9 C -1.084270 10 C -0.588574 11 C -0.075135 12 C -0.131829 13 O -0.367818 14 H 0.774912 15 H 0.314607 16 H 0.995738 17 H 0.409700 18 H 0.244000 19 H 0.764857 20 H 0.302425 21 H 1.180877 22 H 0.501278 23 H 0.365348 24 C -0.341306 25 C -0.579693 26 C -0.593974 27 C -0.565301 28 H 0.304623 29 C -0.503403 30 H 0.347806 31 C 0.031250 32 H 0.759411 33 H 0.790884 34 H 0.201902 35 Cl -0.641699 36 H 0.445047 37 O 0.212476 38 C -1.367750 39 H 1.181807 40 H 0.314407 41 H 0.146535 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.004068 2 C -0.247101 3 C -0.247580 4 C -0.104830 5 C 0.329364 6 C 0.424561 7 C 0.056472 8 O -0.244777 9 C 0.181866 10 C 0.065126 11 C 0.227290 12 C 0.233519 13 O -0.165917 24 C -0.341306 25 C -0.275070 26 C -0.246168 27 C 0.194110 29 C 0.287482 31 C 0.031250 35 Cl -0.641699 37 O 0.212476 38 C 0.274999 Electronic spatial extent (au): = 8550.3015 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6025 Y= 13.3787 Z= 1.1867 Tot= 13.6811 Quadrupole moment (field-independent basis, Debye-Ang): XX= -104.9417 YY= -156.3443 ZZ= -133.3635 XY= -17.6968 XZ= 7.8984 YZ= -11.5729 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 26.6081 YY= -24.7945 ZZ= -1.8136 XY= -17.6968 XZ= 7.8984 YZ= -11.5729 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -216.8048 YYY= 161.1212 ZZZ= -0.0372 XYY= 44.2129 XXY= 20.0462 XXZ= -32.4246 XZZ= -19.1061 YZZ= 17.5787 YYZ= 21.1233 XYZ= 10.9320 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6380.4507 YYYY= -3159.4325 ZZZZ= -515.1449 XXXY= -279.6240 XXXZ= 366.9235 YYYX= -78.3428 YYYZ= -74.5631 ZZZX= -22.1481 ZZZY= -27.1681 XXYY= -1801.1692 XXZZ= -1408.8115 YYZZ= -590.8482 XXYZ= -76.8510 YYXZ= 16.1526 ZZXY= 31.8168 N-N= 1.919475239750D+03 E-N=-7.084367835593D+03 KE= 1.378334629416D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 522.586 2.620 357.838 15.200 -30.482 288.243 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54041 LenP2D= 109712. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000134 -0.000002567 -0.000001201 2 6 0.000001611 0.000002331 -0.000002193 3 6 -0.000001377 -0.000003010 -0.000000405 4 6 -0.000000765 0.000000764 -0.000001143 5 6 -0.000000979 -0.000001547 -0.000001404 6 6 -0.000000255 0.000000748 -0.000001911 7 6 0.000004411 0.000003544 -0.000006949 8 8 -0.000029349 -0.000003160 -0.000009847 9 6 -0.000001007 0.000005084 -0.000002104 10 6 0.000003474 0.000004580 0.000007835 11 6 0.000003502 0.000003597 -0.000002417 12 6 -0.000004114 0.000005009 0.000001452 13 8 0.000000482 -0.000006080 -0.000001964 14 1 0.000000717 -0.000000195 -0.000000796 15 1 -0.000000856 -0.000000228 -0.000000458 16 1 -0.000000898 0.000000822 -0.000001075 17 1 0.000021993 -0.000012458 0.000003725 18 1 -0.000000006 0.000004767 -0.000027123 19 1 -0.000003617 -0.000003395 -0.000008352 20 1 0.000004415 -0.000000544 0.000007692 21 1 -0.000000354 -0.000000175 -0.000001101 22 1 0.000002193 -0.000009413 0.000017911 23 1 0.000001006 -0.000000499 0.000000654 24 6 0.000000971 0.000000375 0.000000128 25 6 0.000000312 0.000000370 0.000000442 26 6 0.000000207 0.000000259 0.000001151 27 6 -0.000000300 0.000001192 0.000000807 28 1 -0.000000129 0.000000605 -0.000000400 29 6 -0.000000514 0.000000449 0.000001631 30 1 -0.000000202 -0.000000350 0.000000727 31 6 0.000000802 0.000001119 0.000001526 32 1 0.000000355 0.000000935 0.000000020 33 1 0.000000336 -0.000000087 0.000001318 34 1 0.000001105 0.000001926 0.000000224 35 17 -0.000001681 0.000000334 0.000001042 36 1 -0.000001356 -0.000000059 0.000015488 37 8 -0.000000357 0.000001985 0.000001231 38 6 0.000000337 0.000001873 0.000001595 39 1 0.000000120 0.000000913 0.000000948 40 1 0.000000021 -0.000001021 0.000001006 41 1 -0.000000389 0.000001211 0.000002292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029349 RMS 0.000005433 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.1000 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.277673 -0.418822 0.180018 2 6 0 2.969316 -0.295217 -0.278880 3 6 0 2.191075 -1.449473 -0.371912 4 6 0 2.684597 -2.697261 -0.010257 5 6 0 3.997890 -2.797967 0.429014 6 6 0 4.793878 -1.661382 0.528199 7 6 0 2.398266 1.024035 -0.722777 8 8 0 3.121593 2.094139 -0.122796 9 6 0 2.234132 3.199944 0.021995 10 6 0 0.914876 2.572563 0.449322 11 6 0 0.879982 1.290041 -0.418882 12 6 0 0.156330 0.220105 0.295868 13 8 0 0.897771 -1.275723 -0.799070 14 1 0 4.888514 0.467808 0.261100 15 1 0 2.041645 -3.562567 -0.078202 16 1 0 4.394474 -3.766474 0.700793 17 1 0 0.049140 3.204535 0.269487 18 1 0 0.948740 2.320721 1.509243 19 1 0 2.658397 3.874279 0.761730 20 1 0 0.383826 1.510331 -1.359223 21 1 0 5.814119 -1.741816 0.876389 22 1 0 2.124152 3.732127 -0.929182 23 1 0 0.653504 -0.164073 1.178765 24 6 0 -1.254460 0.065859 0.279115 25 6 0 -1.871360 -0.663084 1.320852 26 6 0 -2.071606 0.604139 -0.732589 27 6 0 -3.231927 -0.818021 1.366477 28 1 0 -1.254267 -1.096642 2.095291 29 6 0 -3.438053 0.439576 -0.708030 30 1 0 -1.630778 1.149290 -1.553630 31 6 0 -4.031327 -0.270754 0.348909 32 1 0 -3.710211 -1.364150 2.166243 33 1 0 -4.039512 0.858273 -1.498369 34 1 0 0.313802 -2.119646 -0.686933 35 17 0 -0.785806 -3.605435 -0.567629 36 1 0 2.504907 1.090747 -1.812106 37 8 0 -5.346634 -0.476915 0.465639 38 6 0 -6.230766 0.041696 -0.535712 39 1 0 -7.227492 -0.251544 -0.224537 40 1 0 -6.163233 1.128182 -0.583981 41 1 0 -6.005167 -0.391423 -1.509751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392000 0.000000 3 C 2.391811 1.395213 0.000000 4 C 2.786643 2.433729 1.389724 0.000000 5 C 2.408445 2.796933 2.392593 1.388467 0.000000 6 C 1.389840 2.418018 2.762189 2.410818 1.391136 7 C 2.535556 1.504517 2.506846 3.799699 4.300363 8 O 2.782659 2.399286 3.672207 4.812603 5.000509 9 C 4.158906 3.584295 4.666271 5.914472 6.265097 10 C 4.508804 3.602106 4.298823 5.578008 6.192575 11 C 3.850090 2.626397 3.037450 4.395701 5.210766 12 C 4.172184 2.916982 2.715439 3.872579 4.887133 13 O 3.621689 2.350167 1.373058 2.415728 3.665537 14 H 1.079728 2.134738 3.369398 3.866335 3.389202 15 H 3.866475 3.402413 2.138635 1.080165 2.160735 16 H 3.389930 3.878203 3.372560 2.138338 1.081272 17 H 5.569310 4.590904 5.163242 6.469551 7.186662 18 H 4.511511 3.758091 4.392779 5.522882 6.055178 19 H 4.625058 4.308624 5.463137 6.616781 6.813502 20 H 4.610091 3.333452 3.605741 4.981675 5.900905 21 H 2.143808 3.394142 3.843198 3.390121 2.148089 22 H 4.806075 4.166137 5.211910 6.518861 6.928039 23 H 3.767890 2.739510 2.533965 3.457767 4.322551 24 C 5.554209 4.275748 3.819919 4.820243 5.984242 25 C 6.258735 5.111420 4.470708 5.163959 6.308819 26 C 6.495586 5.140582 4.745298 5.834592 7.054249 27 C 7.613221 6.437075 5.729718 6.358631 7.554421 28 H 5.893222 4.910970 4.252289 4.744467 5.766814 29 C 7.813956 6.463627 5.947148 6.914729 8.189494 30 H 6.354078 4.987229 4.770386 5.983344 7.154972 31 C 8.312036 7.028778 6.373951 7.149865 8.417931 32 H 8.285230 7.192867 6.424538 6.885340 8.030481 33 H 8.580415 7.207036 6.739051 7.750480 9.037850 34 H 4.399623 3.247584 2.018049 2.532231 3.908703 35 Cl 6.029287 5.014166 3.680801 3.630309 4.952682 36 H 3.064320 2.118337 2.936897 4.198565 4.730086 37 O 9.628719 8.351188 7.646202 8.346082 9.628539 38 C 10.542848 9.209831 8.554404 9.341396 10.659259 39 H 11.513491 10.197047 9.495587 10.211609 11.529120 40 H 10.582506 9.247843 8.745498 9.656462 10.940258 41 H 10.420791 9.059009 8.342214 9.114679 10.469548 6 7 8 9 10 6 C 0.000000 7 C 3.809903 0.000000 8 O 4.162244 1.424184 0.000000 9 C 5.517339 2.305689 1.425256 0.000000 10 C 5.742749 2.443809 2.329336 1.522054 0.000000 11 C 4.992639 1.571082 2.399804 2.382398 1.549148 12 C 5.010072 2.590409 3.532714 3.643035 2.476490 13 O 4.134008 2.747033 4.093739 4.742530 4.045748 14 H 2.147964 2.734728 2.431941 3.816737 4.500580 15 H 3.399560 4.645382 5.759045 6.765991 6.260008 16 H 2.149587 5.381485 6.053537 7.325218 7.235623 17 H 6.801222 3.355229 3.290415 2.198968 1.086843 18 H 5.621804 2.960479 2.726936 2.153410 1.089956 19 H 5.937875 3.224178 2.041038 1.087170 2.198165 20 H 5.750711 2.167836 3.060221 2.861151 2.163605 21 H 1.081017 4.677105 4.791933 6.161760 6.542082 22 H 6.192038 2.729744 2.080421 1.095469 2.169611 23 H 4.450603 2.841067 3.589575 3.892700 2.844219 24 C 6.295061 3.906955 4.839968 4.696687 3.319421 25 C 6.786036 5.025186 5.883534 5.784900 4.357991 26 C 7.338735 4.489562 5.437026 5.083991 3.767052 27 C 8.113415 6.281499 7.146035 6.915885 5.434447 28 H 6.273338 5.077379 5.852277 5.910002 4.569186 29 C 8.585277 5.865529 6.790363 6.350295 4.983683 30 H 7.315059 4.115726 5.052232 4.650301 3.538062 31 C 8.935896 6.645650 7.548476 7.169978 5.706090 32 H 8.665510 7.166824 7.992059 7.795124 6.311653 33 H 9.406615 6.486448 7.396012 6.866843 5.592697 34 H 4.664507 3.772136 5.094892 5.699849 4.865100 35 Cl 6.009414 5.620888 6.924650 7.468658 6.488002 36 H 4.276755 1.096567 2.059336 2.808194 3.136564 37 O 10.209645 7.978011 8.869467 8.437068 6.964632 38 C 11.206032 8.686782 9.583822 9.052075 7.644330 39 H 12.127143 9.722684 10.612075 10.074516 8.644526 40 H 11.361201 8.563258 9.346323 8.670360 7.297505 41 H 11.062794 8.558069 9.560304 9.117577 7.778829 11 12 13 14 15 11 C 0.000000 12 C 1.476246 0.000000 13 O 2.593839 1.996528 0.000000 14 H 4.148104 4.738790 4.482174 0.000000 15 H 5.001332 4.242988 2.656643 4.946080 0.000000 16 H 6.258887 5.832550 4.547567 4.285621 2.486808 17 H 2.197599 2.986471 4.683450 5.559612 7.062905 18 H 2.187395 2.552015 4.273794 4.529124 6.190921 19 H 3.351849 4.453129 5.662016 4.102207 7.509497 20 H 1.085790 2.110868 2.887906 4.899440 5.488503 21 H 5.934272 6.016370 5.214871 2.473411 4.296270 22 H 2.787858 4.208013 5.157470 4.440073 7.344626 23 H 2.172146 1.083643 2.281943 4.379120 3.880291 24 C 2.557668 1.419296 2.755798 6.156136 4.915024 25 C 3.796216 2.437651 3.540831 6.935263 5.067145 26 C 3.046431 2.483728 3.515039 7.032017 5.891391 27 C 4.953708 3.701917 4.685455 8.295587 6.118021 28 H 4.070914 2.638471 3.611186 6.598903 4.654878 29 C 4.410479 3.738391 4.663680 8.382823 6.814758 30 H 2.758873 2.734553 3.583798 6.801384 6.153468 31 C 5.210235 4.216661 5.159829 8.950796 6.920942 32 H 5.898939 4.578024 5.480366 8.995761 6.553962 33 H 5.055011 4.607780 5.423995 9.108119 7.651220 34 H 3.466753 2.542662 1.032377 5.340568 2.331955 35 Cl 5.173264 4.033361 2.883671 7.033918 2.869818 36 H 2.149691 3.273742 3.034683 3.219909 4.987420 37 O 6.532630 5.549529 6.421073 10.280690 8.025190 38 C 7.220440 6.443474 7.254033 11.155934 9.035088 39 H 8.255023 7.417149 8.209686 12.147054 9.843840 40 H 7.047009 6.444813 7.462091 11.103664 9.464616 41 H 7.170955 6.449672 6.995543 11.070071 8.766794 16 17 18 19 20 16 H 0.000000 17 H 8.225748 0.000000 18 H 7.041351 1.768446 0.000000 19 H 7.835738 2.738445 2.428013 0.000000 20 H 6.940723 2.373824 3.033803 3.906452 0.000000 21 H 2.479005 7.620348 6.369978 6.443000 6.712860 22 H 8.002512 2.453739 3.052799 1.778991 2.854829 23 H 5.215420 3.541125 2.524001 4.527892 3.052497 24 C 6.839229 3.398640 3.384037 5.481554 2.730317 25 C 7.019699 4.444341 4.109932 6.435758 4.122184 26 C 7.935177 3.501968 4.134604 5.941358 2.691282 27 C 8.203566 5.305633 5.229728 7.555086 5.091594 28 H 6.401633 4.851036 4.107926 6.465089 4.627453 29 C 9.001340 4.556430 5.262980 7.150111 4.022105 30 H 8.096346 3.220236 4.172213 5.584217 2.055912 31 C 9.128965 5.360425 5.732642 7.880618 5.058019 32 H 8.579314 6.213154 5.976265 8.364985 6.119861 33 H 9.866951 5.034614 6.005593 7.685462 4.473305 34 H 4.614077 5.415874 4.994316 6.597188 3.692372 35 Cl 5.335741 6.911844 6.514704 8.341214 5.307138 36 H 5.785993 3.851223 3.868573 3.794238 2.209103 37 O 10.284244 6.534977 6.967611 9.115980 6.333833 38 C 11.354595 7.077367 7.805197 9.766743 6.825532 39 H 12.177072 8.070807 8.744902 10.757600 7.894548 40 H 11.707838 6.605546 7.508921 9.336656 6.603864 41 H 11.154820 7.263005 8.051514 9.920342 6.667726 21 22 23 24 25 21 H 0.000000 22 H 6.843975 0.000000 23 H 5.404873 4.667615 0.000000 24 C 7.320467 5.129963 2.121925 0.000000 25 C 7.773531 6.351744 2.577622 1.413202 0.000000 26 C 8.383136 5.237112 3.416086 1.407486 2.421275 27 C 9.106290 7.393340 3.944547 2.423629 1.370120 28 H 7.201670 6.624059 2.312854 2.156364 1.080986 29 C 9.636988 6.467452 4.545902 2.425324 2.790475 30 H 8.348052 4.600053 3.795899 2.162034 3.406645 31 C 9.968704 7.452953 4.758958 2.798066 2.400845 32 H 9.618691 8.342272 4.632203 3.411289 2.141858 33 H 10.463937 6.824498 5.498785 3.397629 3.868258 34 H 5.730638 6.130196 2.724058 2.858169 3.305708 35 Cl 7.008372 7.901797 4.118795 3.796711 3.660904 36 H 5.118818 2.810946 3.734645 4.422266 5.660659 37 O 11.239710 8.687589 6.050460 4.132225 3.583794 38 C 12.257822 9.142142 7.097531 5.042633 4.790404 39 H 13.172569 10.189181 8.005436 6.002626 5.589790 40 H 12.402682 8.693702 7.158568 5.096029 5.025654 41 H 12.133126 9.133814 7.184546 5.096898 5.017418 26 27 28 29 30 26 C 0.000000 27 C 2.788362 0.000000 28 H 3.399647 2.126014 0.000000 29 C 1.376540 2.434670 3.871369 0.000000 30 H 1.079642 3.867947 4.301231 2.117777 0.000000 31 C 2.403245 1.404986 3.382898 1.404872 3.376214 32 H 3.868129 1.080111 2.471489 3.404254 4.947614 33 H 2.126889 3.416065 4.949108 1.077820 2.426880 34 H 3.620948 4.299176 3.353528 4.541639 3.901089 35 Cl 4.404657 4.182576 3.688447 4.839033 4.928851 36 H 4.727220 6.830669 5.846692 6.079620 4.144168 37 O 3.651060 2.323757 4.448291 2.420772 4.530958 38 C 4.201633 3.653830 5.743129 2.826172 4.839712 39 H 5.251046 4.337830 6.463374 3.882172 5.920476 40 H 4.127726 4.023002 6.018827 2.813569 4.635064 41 H 4.131348 4.018151 6.005390 2.814852 4.637996 31 32 33 34 35 31 C 0.000000 32 H 2.145072 0.000000 33 H 2.164996 4.298486 0.000000 34 H 4.834410 4.990398 5.336457 0.000000 35 Cl 4.742736 4.587980 5.601568 1.852279 0.000000 36 H 7.017552 7.776984 6.556058 4.046428 5.867848 37 O 1.336473 2.521332 2.710834 6.005624 5.626404 38 C 2.391173 3.953500 2.528854 6.893884 6.553638 39 H 3.247257 4.396019 3.607986 7.782978 7.270599 40 H 2.715203 4.448906 2.327906 7.246446 7.164085 41 H 2.713894 4.441391 2.329307 6.602512 6.201548 36 37 38 39 40 36 H 0.000000 37 O 8.324204 0.000000 38 C 8.890539 1.432952 0.000000 39 H 9.951971 2.016126 1.084566 0.000000 40 H 8.754790 2.084436 1.089653 1.779183 0.000000 41 H 8.643472 2.084020 1.089604 1.779162 1.786402 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4137028 0.1593247 0.1225790 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1917.8705605173 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1917.7785155311 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54021 LenP2D= 109654. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.91D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.056003 -0.712771 -0.057052 Rot= 1.000000 0.000213 -0.000058 0.000114 Ang= 0.03 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26480523. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 2966. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2966 2917. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 2969. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2966 2882. Error on total polarization charges = 0.01949 SCF Done: E(RB3LYP) = -1383.68412927 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.47969352D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.42548 -19.18840 -19.18628 -19.14505 -10.27204 Alpha occ. eigenvalues -- -10.27066 -10.24781 -10.24725 -10.23344 -10.22733 Alpha occ. eigenvalues -- -10.21063 -10.21014 -10.20769 -10.20605 -10.19752 Alpha occ. eigenvalues -- -10.19418 -10.19326 -10.19164 -10.18397 -10.18366 Alpha occ. eigenvalues -- -10.18221 -10.17883 -9.35859 -7.11515 -7.11404 Alpha occ. eigenvalues -- -7.11398 -1.10008 -1.08131 -1.05931 -0.89493 Alpha occ. eigenvalues -- -0.86969 -0.84743 -0.79562 -0.79189 -0.78330 Alpha occ. eigenvalues -- -0.75324 -0.74631 -0.72787 -0.72013 -0.68629 Alpha occ. eigenvalues -- -0.64922 -0.64511 -0.62820 -0.61406 -0.60824 Alpha occ. eigenvalues -- -0.57845 -0.56290 -0.55593 -0.53673 -0.52286 Alpha occ. eigenvalues -- -0.50722 -0.50067 -0.49612 -0.49107 -0.47949 Alpha occ. eigenvalues -- -0.47278 -0.47004 -0.45730 -0.45207 -0.44368 Alpha occ. eigenvalues -- -0.44008 -0.43395 -0.42354 -0.41581 -0.41124 Alpha occ. eigenvalues -- -0.40694 -0.39284 -0.38574 -0.37597 -0.37238 Alpha occ. eigenvalues -- -0.36381 -0.36224 -0.35342 -0.35145 -0.34679 Alpha occ. eigenvalues -- -0.33844 -0.28936 -0.28112 -0.27288 -0.26526 Alpha occ. eigenvalues -- -0.26117 -0.25772 -0.25605 -0.24252 Alpha virt. eigenvalues -- -0.10472 -0.03558 -0.02644 -0.01182 0.00790 Alpha virt. eigenvalues -- 0.03079 0.04380 0.04532 0.05439 0.05794 Alpha virt. eigenvalues -- 0.06301 0.07300 0.07592 0.08586 0.09066 Alpha virt. eigenvalues -- 0.09413 0.09874 0.10000 0.10626 0.11348 Alpha virt. eigenvalues -- 0.11592 0.11874 0.12281 0.12392 0.12906 Alpha virt. eigenvalues -- 0.13441 0.13883 0.14170 0.14768 0.15158 Alpha virt. eigenvalues -- 0.16032 0.16951 0.17328 0.17722 0.18143 Alpha virt. eigenvalues -- 0.18990 0.19136 0.19488 0.19894 0.20527 Alpha virt. eigenvalues -- 0.20763 0.21241 0.21960 0.22129 0.22342 Alpha virt. eigenvalues -- 0.22837 0.23034 0.23981 0.24327 0.24452 Alpha virt. eigenvalues -- 0.24781 0.25380 0.25819 0.26831 0.27168 Alpha virt. eigenvalues -- 0.27829 0.28364 0.28770 0.29301 0.29720 Alpha virt. eigenvalues -- 0.30056 0.30937 0.31302 0.31606 0.32247 Alpha virt. eigenvalues -- 0.32635 0.32812 0.33003 0.33466 0.34116 Alpha virt. eigenvalues -- 0.34480 0.34872 0.35716 0.35901 0.36173 Alpha virt. eigenvalues -- 0.36625 0.36909 0.37086 0.37605 0.38265 Alpha virt. eigenvalues -- 0.38420 0.39005 0.39191 0.39723 0.39794 Alpha virt. eigenvalues -- 0.40344 0.40949 0.41096 0.41522 0.41665 Alpha virt. eigenvalues -- 0.42042 0.42285 0.42867 0.43366 0.43593 Alpha virt. eigenvalues -- 0.43753 0.43871 0.44443 0.44663 0.44927 Alpha virt. eigenvalues -- 0.45520 0.45787 0.46260 0.46401 0.46696 Alpha virt. eigenvalues -- 0.46847 0.47313 0.47906 0.48782 0.49288 Alpha virt. eigenvalues -- 0.49653 0.49882 0.50240 0.50321 0.51044 Alpha virt. eigenvalues -- 0.51634 0.52384 0.52687 0.53199 0.53823 Alpha virt. eigenvalues -- 0.54947 0.55336 0.57020 0.57794 0.58771 Alpha virt. eigenvalues -- 0.59117 0.59244 0.59878 0.61092 0.61166 Alpha virt. eigenvalues -- 0.61634 0.61832 0.62538 0.62685 0.63607 Alpha virt. eigenvalues -- 0.63926 0.64409 0.64538 0.66041 0.66104 Alpha virt. eigenvalues -- 0.66341 0.66827 0.67491 0.68049 0.68645 Alpha virt. eigenvalues -- 0.69181 0.69630 0.70530 0.71063 0.71865 Alpha virt. eigenvalues -- 0.72337 0.72431 0.72721 0.73658 0.74101 Alpha virt. eigenvalues -- 0.75112 0.75352 0.75890 0.76702 0.77225 Alpha virt. eigenvalues -- 0.77709 0.78369 0.79245 0.80055 0.80254 Alpha virt. eigenvalues -- 0.80998 0.81451 0.82319 0.82740 0.83067 Alpha virt. eigenvalues -- 0.83849 0.84946 0.85243 0.85910 0.86089 Alpha virt. eigenvalues -- 0.86747 0.87065 0.87710 0.88233 0.88828 Alpha virt. eigenvalues -- 0.89531 0.89940 0.91478 0.91755 0.92584 Alpha virt. eigenvalues -- 0.93148 0.93605 0.94573 0.94821 0.95470 Alpha virt. eigenvalues -- 0.96158 0.96426 0.97079 0.97445 0.98382 Alpha virt. eigenvalues -- 0.98697 0.98761 0.99353 1.00382 1.00749 Alpha virt. eigenvalues -- 1.01123 1.02237 1.02800 1.03256 1.03716 Alpha virt. eigenvalues -- 1.04423 1.05389 1.05674 1.05808 1.06282 Alpha virt. eigenvalues -- 1.07080 1.07963 1.08432 1.08991 1.09483 Alpha virt. eigenvalues -- 1.10258 1.11214 1.11969 1.13413 1.13846 Alpha virt. eigenvalues -- 1.14156 1.14964 1.15224 1.16007 1.16713 Alpha virt. eigenvalues -- 1.17213 1.17839 1.18346 1.19103 1.19353 Alpha virt. eigenvalues -- 1.20680 1.21217 1.21771 1.21996 1.22828 Alpha virt. eigenvalues -- 1.23454 1.24033 1.24459 1.25415 1.25807 Alpha virt. eigenvalues -- 1.26063 1.27196 1.28102 1.28617 1.29253 Alpha virt. eigenvalues -- 1.29744 1.30084 1.30520 1.31162 1.31885 Alpha virt. eigenvalues -- 1.32352 1.32948 1.33318 1.33970 1.34832 Alpha virt. eigenvalues -- 1.35554 1.36276 1.36540 1.37098 1.38034 Alpha virt. eigenvalues -- 1.38633 1.38653 1.39077 1.39955 1.40331 Alpha virt. eigenvalues -- 1.40829 1.40961 1.41457 1.42067 1.42204 Alpha virt. eigenvalues -- 1.43653 1.43750 1.44746 1.45743 1.46154 Alpha virt. eigenvalues -- 1.46532 1.47259 1.47547 1.48248 1.49208 Alpha virt. eigenvalues -- 1.49459 1.50569 1.51393 1.51788 1.52400 Alpha virt. eigenvalues -- 1.52857 1.52929 1.53627 1.54477 1.55114 Alpha virt. eigenvalues -- 1.56123 1.56442 1.57012 1.57542 1.58282 Alpha virt. eigenvalues -- 1.58654 1.59343 1.60384 1.60932 1.62002 Alpha virt. eigenvalues -- 1.62867 1.63018 1.63923 1.65128 1.66072 Alpha virt. eigenvalues -- 1.66734 1.67398 1.67755 1.68502 1.68978 Alpha virt. eigenvalues -- 1.69975 1.70505 1.71474 1.72666 1.73060 Alpha virt. eigenvalues -- 1.74557 1.75928 1.76169 1.76707 1.78742 Alpha virt. eigenvalues -- 1.79668 1.80159 1.81134 1.81528 1.82392 Alpha virt. eigenvalues -- 1.83363 1.84693 1.85494 1.86039 1.86700 Alpha virt. eigenvalues -- 1.88638 1.89526 1.89910 1.90791 1.92042 Alpha virt. eigenvalues -- 1.92329 1.92497 1.93275 1.93425 1.95910 Alpha virt. eigenvalues -- 1.96645 1.97565 1.98252 1.99144 1.99968 Alpha virt. eigenvalues -- 2.00305 2.01256 2.02380 2.03036 2.03726 Alpha virt. eigenvalues -- 2.04908 2.06466 2.06575 2.08115 2.09188 Alpha virt. eigenvalues -- 2.10353 2.10960 2.12874 2.13742 2.14339 Alpha virt. eigenvalues -- 2.15179 2.15935 2.16323 2.16729 2.16912 Alpha virt. eigenvalues -- 2.18129 2.18552 2.18916 2.19096 2.20494 Alpha virt. eigenvalues -- 2.21174 2.21473 2.22518 2.24223 2.25378 Alpha virt. eigenvalues -- 2.25692 2.26245 2.27979 2.28413 2.28611 Alpha virt. eigenvalues -- 2.29861 2.30594 2.31213 2.32142 2.33467 Alpha virt. eigenvalues -- 2.34598 2.35081 2.36361 2.36915 2.37695 Alpha virt. eigenvalues -- 2.39247 2.40063 2.40840 2.41529 2.43276 Alpha virt. eigenvalues -- 2.44007 2.45267 2.45662 2.47913 2.49152 Alpha virt. eigenvalues -- 2.50173 2.51939 2.53903 2.54548 2.55026 Alpha virt. eigenvalues -- 2.55693 2.57249 2.58019 2.58844 2.60227 Alpha virt. eigenvalues -- 2.62062 2.62734 2.63947 2.64793 2.65239 Alpha virt. eigenvalues -- 2.66073 2.67218 2.68326 2.68444 2.69492 Alpha virt. eigenvalues -- 2.70117 2.70732 2.71319 2.71766 2.72401 Alpha virt. eigenvalues -- 2.72856 2.73149 2.74225 2.74884 2.75493 Alpha virt. eigenvalues -- 2.76684 2.77391 2.77531 2.78073 2.78353 Alpha virt. eigenvalues -- 2.78960 2.79459 2.80417 2.80966 2.81296 Alpha virt. eigenvalues -- 2.82219 2.82676 2.83778 2.84539 2.84865 Alpha virt. eigenvalues -- 2.85090 2.86265 2.86878 2.87168 2.87354 Alpha virt. eigenvalues -- 2.88109 2.89024 2.89925 2.90575 2.90757 Alpha virt. eigenvalues -- 2.92801 2.93141 2.93801 2.94628 2.94735 Alpha virt. eigenvalues -- 2.95342 2.96306 2.96764 2.97513 2.98477 Alpha virt. eigenvalues -- 2.98667 2.99656 3.00069 3.00557 3.00798 Alpha virt. eigenvalues -- 3.01614 3.02205 3.02647 3.03106 3.03709 Alpha virt. eigenvalues -- 3.03847 3.04645 3.04787 3.05693 3.05805 Alpha virt. eigenvalues -- 3.06344 3.06989 3.07230 3.07594 3.08210 Alpha virt. eigenvalues -- 3.09757 3.10508 3.10743 3.11859 3.12051 Alpha virt. eigenvalues -- 3.12483 3.13430 3.13715 3.14138 3.14652 Alpha virt. eigenvalues -- 3.15179 3.16903 3.17162 3.17394 3.18009 Alpha virt. eigenvalues -- 3.18225 3.19227 3.19597 3.20005 3.20540 Alpha virt. eigenvalues -- 3.21077 3.21571 3.22217 3.22835 3.23080 Alpha virt. eigenvalues -- 3.23995 3.25110 3.26048 3.26427 3.26579 Alpha virt. eigenvalues -- 3.27606 3.27818 3.28555 3.29328 3.29476 Alpha virt. eigenvalues -- 3.29843 3.30002 3.30688 3.31132 3.32112 Alpha virt. eigenvalues -- 3.33230 3.33629 3.34431 3.35072 3.35485 Alpha virt. eigenvalues -- 3.36049 3.36309 3.37545 3.38534 3.38630 Alpha virt. eigenvalues -- 3.38735 3.39634 3.40010 3.40485 3.41400 Alpha virt. eigenvalues -- 3.42018 3.42880 3.44230 3.44660 3.45208 Alpha virt. eigenvalues -- 3.46109 3.46695 3.46950 3.47428 3.47967 Alpha virt. eigenvalues -- 3.48702 3.49292 3.49811 3.51159 3.51544 Alpha virt. eigenvalues -- 3.51810 3.51859 3.53044 3.53776 3.54492 Alpha virt. eigenvalues -- 3.55614 3.55989 3.56370 3.57167 3.58285 Alpha virt. eigenvalues -- 3.58664 3.59603 3.60165 3.60824 3.61287 Alpha virt. eigenvalues -- 3.61796 3.62594 3.63581 3.64479 3.64927 Alpha virt. eigenvalues -- 3.66056 3.66698 3.67568 3.68173 3.69095 Alpha virt. eigenvalues -- 3.69540 3.70304 3.70444 3.72023 3.72457 Alpha virt. eigenvalues -- 3.73816 3.74691 3.74781 3.75142 3.76215 Alpha virt. eigenvalues -- 3.76388 3.77121 3.77876 3.78372 3.79352 Alpha virt. eigenvalues -- 3.79747 3.79853 3.80468 3.81294 3.81674 Alpha virt. eigenvalues -- 3.82576 3.83287 3.83772 3.84638 3.85235 Alpha virt. eigenvalues -- 3.86132 3.86307 3.87095 3.87511 3.87792 Alpha virt. eigenvalues -- 3.88079 3.89086 3.90438 3.90912 3.91246 Alpha virt. eigenvalues -- 3.91876 3.93553 3.94223 3.95060 3.95405 Alpha virt. eigenvalues -- 3.96080 3.96941 3.97424 3.98221 3.98665 Alpha virt. eigenvalues -- 3.99999 4.00267 4.01115 4.01437 4.02152 Alpha virt. eigenvalues -- 4.02810 4.04494 4.04844 4.06247 4.06598 Alpha virt. eigenvalues -- 4.07195 4.07725 4.08354 4.09021 4.09657 Alpha virt. eigenvalues -- 4.10398 4.11115 4.11644 4.12253 4.12743 Alpha virt. eigenvalues -- 4.12976 4.15023 4.15606 4.16418 4.17868 Alpha virt. eigenvalues -- 4.18351 4.18746 4.19281 4.19801 4.20897 Alpha virt. eigenvalues -- 4.21017 4.21535 4.22092 4.22412 4.23261 Alpha virt. eigenvalues -- 4.23463 4.24306 4.24575 4.25487 4.25824 Alpha virt. eigenvalues -- 4.26699 4.27191 4.27760 4.29688 4.29816 Alpha virt. eigenvalues -- 4.29926 4.30792 4.31178 4.32174 4.32979 Alpha virt. eigenvalues -- 4.33597 4.34588 4.36061 4.36843 4.37492 Alpha virt. eigenvalues -- 4.38168 4.38873 4.39766 4.40435 4.40648 Alpha virt. eigenvalues -- 4.42899 4.43717 4.45371 4.46549 4.48059 Alpha virt. eigenvalues -- 4.48825 4.50576 4.50638 4.51076 4.52933 Alpha virt. eigenvalues -- 4.53459 4.54262 4.55754 4.56352 4.56596 Alpha virt. eigenvalues -- 4.57048 4.57787 4.59151 4.59840 4.62710 Alpha virt. eigenvalues -- 4.63519 4.64201 4.66006 4.66788 4.67207 Alpha virt. eigenvalues -- 4.68135 4.68313 4.69756 4.70540 4.71863 Alpha virt. eigenvalues -- 4.72182 4.72325 4.73359 4.73540 4.74730 Alpha virt. eigenvalues -- 4.75614 4.76085 4.76950 4.77755 4.78715 Alpha virt. eigenvalues -- 4.80038 4.80492 4.81297 4.83129 4.83602 Alpha virt. eigenvalues -- 4.85303 4.86288 4.88106 4.90793 4.91144 Alpha virt. eigenvalues -- 4.91982 4.93837 4.95366 4.95874 4.96717 Alpha virt. eigenvalues -- 4.96878 4.98455 4.99905 5.00348 5.01041 Alpha virt. eigenvalues -- 5.02437 5.03480 5.04014 5.05718 5.07795 Alpha virt. eigenvalues -- 5.08461 5.11116 5.11926 5.12747 5.13768 Alpha virt. eigenvalues -- 5.14730 5.14894 5.17635 5.18912 5.20021 Alpha virt. eigenvalues -- 5.20435 5.22281 5.22515 5.23309 5.24335 Alpha virt. eigenvalues -- 5.25404 5.25623 5.27348 5.29095 5.30001 Alpha virt. eigenvalues -- 5.31422 5.32076 5.33228 5.34543 5.35572 Alpha virt. eigenvalues -- 5.37007 5.37783 5.38620 5.39448 5.41529 Alpha virt. eigenvalues -- 5.42096 5.44034 5.45136 5.45941 5.48835 Alpha virt. eigenvalues -- 5.49154 5.53425 5.53723 5.54265 5.54781 Alpha virt. eigenvalues -- 5.55971 5.56319 5.59787 5.60147 5.61061 Alpha virt. eigenvalues -- 5.61935 5.63312 5.66004 5.67423 5.69558 Alpha virt. eigenvalues -- 5.70550 5.71676 5.73870 5.74432 5.76503 Alpha virt. eigenvalues -- 5.78771 5.80953 5.85880 5.86208 5.89684 Alpha virt. eigenvalues -- 5.90679 5.93538 5.96564 5.97982 6.02406 Alpha virt. eigenvalues -- 6.05556 6.07415 6.09486 6.16367 6.26459 Alpha virt. eigenvalues -- 6.27891 6.30873 6.32341 6.37714 6.41746 Alpha virt. eigenvalues -- 6.49453 6.53876 6.68457 6.79203 6.80431 Alpha virt. eigenvalues -- 6.81620 6.83284 6.90013 6.90884 6.91857 Alpha virt. eigenvalues -- 6.93947 6.96692 7.04726 7.22152 7.29325 Alpha virt. eigenvalues -- 7.36261 7.39808 7.47089 7.49022 7.57727 Alpha virt. eigenvalues -- 8.12557 8.13525 8.16601 8.21062 8.25896 Alpha virt. eigenvalues -- 10.77589 10.82153 11.03573 22.59448 22.76373 Alpha virt. eigenvalues -- 22.97486 23.07868 23.12516 23.13849 23.18883 Alpha virt. eigenvalues -- 23.20784 23.21164 23.25471 23.26402 23.28001 Alpha virt. eigenvalues -- 23.30808 23.39705 23.48462 23.56736 24.01950 Alpha virt. eigenvalues -- 24.05379 24.99243 44.30019 44.32810 44.44298 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.402969 0.087675 0.126358 -0.207762 0.108876 0.331767 2 C 0.087675 5.947718 -0.019940 0.190786 -0.215747 0.105992 3 C 0.126358 -0.019940 5.463460 0.179618 0.172710 -0.189463 4 C -0.207762 0.190786 0.179618 5.341765 0.243011 0.102840 5 C 0.108876 -0.215747 0.172710 0.243011 5.151638 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H -0.000000 0.000001 0.000000 0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 0.000000 -0.000000 24 C -0.002273 0.000998 -0.000082 0.000414 0.000150 25 C 0.001725 -0.000511 0.000129 -0.000491 -0.000113 26 C 0.015640 -0.005891 0.000554 -0.002632 -0.002010 27 C -0.053135 0.001267 -0.001175 0.003220 0.001654 28 H -0.000140 0.000024 0.000000 -0.000003 -0.000001 29 C -0.091044 -0.008873 -0.001163 0.006221 0.005183 30 H -0.000064 -0.000103 0.000002 -0.000030 0.000002 31 C 0.398094 -0.060846 0.003676 -0.009482 -0.007811 32 H 0.011240 -0.000440 -0.000235 0.000192 0.000136 33 H -0.009106 0.003507 -0.000604 0.002193 0.001436 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000027 -0.000025 0.000000 0.000001 0.000003 36 H -0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.861670 0.239028 -0.028018 -0.040185 -0.039645 38 C 0.239028 4.756869 0.404679 0.409090 0.410128 39 H -0.028018 0.404679 0.526009 -0.019932 -0.019675 40 H -0.040185 0.409090 -0.019932 0.558440 -0.036537 41 H -0.039645 0.410128 -0.019675 -0.036537 0.556605 Mulliken charges: 1 1 C -0.204309 2 C -0.023827 3 C 0.168179 4 C -0.170585 5 C -0.139783 6 C -0.161676 7 C 0.145605 8 O -0.348159 9 C 0.017016 10 C -0.198542 11 C 0.084347 12 C 0.114673 13 O -0.301627 14 H 0.144140 15 H 0.116543 16 H 0.152956 17 H 0.103125 18 H 0.098245 19 H 0.102674 20 H 0.086437 21 H 0.149041 22 H 0.085245 23 H 0.202288 24 C -0.026968 25 C -0.092561 26 C -0.162942 27 C -0.193271 28 H 0.144126 29 C -0.179246 30 H 0.153098 31 C 0.288806 32 H 0.144680 33 H 0.147020 34 H 0.247279 35 Cl -0.777451 36 H 0.102318 37 O -0.263809 38 C -0.148937 39 H 0.135835 40 H 0.129524 41 H 0.130495 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.060170 2 C -0.023827 3 C 0.168179 4 C -0.054042 5 C 0.013173 6 C -0.012635 7 C 0.247924 8 O -0.348159 9 C 0.204934 10 C 0.002828 11 C 0.170784 12 C 0.316961 13 O -0.054348 24 C -0.026968 25 C 0.051565 26 C -0.009844 27 C -0.048591 29 C -0.032226 31 C 0.288806 35 Cl -0.777451 37 O -0.263809 38 C 0.246916 Electronic spatial extent (au): = 8655.7807 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1392 Y= 13.7418 Z= 1.2623 Tot= 14.1522 Quadrupole moment (field-independent basis, Debye-Ang): XX= -103.9878 YY= -167.3035 ZZ= -133.3430 XY= -16.1543 XZ= 7.9600 YZ= -12.5359 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 30.8903 YY= -32.4254 ZZ= 1.5351 XY= -16.1543 XZ= 7.9600 YZ= -12.5359 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -239.3901 YYY= 348.8349 ZZZ= 12.1760 XYY= 52.2447 XXY= 60.2287 XXZ= -28.8548 XZZ= -24.4702 YZZ= 68.8380 YYZ= 35.2443 XYZ= 8.4402 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6372.5956 YYYY= -3567.1423 ZZZZ= -516.6379 XXXY= -185.7108 XXXZ= 370.7347 YYYX= -126.8042 YYYZ= -115.3127 ZZZX= -19.9927 ZZZY= -34.0374 XXYY= -1832.5950 XXZZ= -1407.1891 YYZZ= -627.1822 XXYZ= -66.3956 YYXZ= 7.6947 ZZXY= 41.0465 N-N= 1.917778515531D+03 E-N=-7.081021561295D+03 KE= 1.378344726419D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 536.000 3.250 358.762 14.779 -30.042 288.012 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54021 LenP2D= 109654. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031331 -0.000016967 0.000032282 2 6 -0.000047869 -0.000060182 -0.000002054 3 6 0.000132770 -0.000052446 -0.000071148 4 6 0.000049953 -0.000044729 -0.000045140 5 6 0.000043697 -0.000005007 0.000032156 6 6 0.000010056 0.000013517 0.000039710 7 6 -0.000065116 -0.000035925 0.000009405 8 8 -0.000037385 -0.000043031 -0.000018474 9 6 0.000042010 0.000000840 -0.000022129 10 6 0.000036109 0.000053695 -0.000004092 11 6 -0.000056780 0.000078135 0.000057339 12 6 0.000207255 -0.000058995 0.000135959 13 8 0.000063204 0.000050561 -0.000231968 14 1 -0.000059462 0.000011144 0.000056318 15 1 0.000097036 -0.000075860 -0.000057942 16 1 0.000061884 0.000001431 0.000055954 17 1 0.000061123 0.000068341 0.000008532 18 1 0.000034874 0.000084141 -0.000016674 19 1 0.000074827 -0.000009446 -0.000049720 20 1 -0.000034332 0.000050046 0.000038211 21 1 0.000009628 0.000044617 0.000048879 22 1 0.000049769 -0.000026141 -0.000014803 23 1 -0.000137023 0.000105429 -0.000095940 24 6 -0.000167284 0.000105944 0.000080024 25 6 -0.000007456 0.000031552 0.000014326 26 6 -0.000032427 0.000085737 0.000047678 27 6 -0.000013400 -0.000025336 0.000010017 28 1 -0.000020508 0.000012634 0.000021080 29 6 -0.000019723 0.000024755 -0.000004324 30 1 -0.000036974 0.000093419 0.000044799 31 6 -0.000014665 -0.000001834 0.000002838 32 1 -0.000022486 -0.000050691 -0.000019122 33 1 -0.000024909 -0.000011549 -0.000012792 34 1 0.000079398 -0.000222628 -0.000176704 35 17 -0.000109288 -0.000108110 0.000078104 36 1 -0.000082777 -0.000027947 0.000032679 37 8 0.000007601 -0.000013680 -0.000017748 38 6 -0.000013994 -0.000003074 -0.000004082 39 1 -0.000001457 -0.000012509 0.000012584 40 1 -0.000007397 -0.000007885 0.000011083 41 1 -0.000017148 -0.000001967 -0.000005105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231968 RMS 0.000064557 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 40 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.10000 NET REACTION COORDINATE UP TO THIS POINT = 0.10000 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.274913 -0.418766 0.183476 2 6 0 2.967512 -0.298434 -0.279407 3 6 0 2.193194 -1.455620 -0.379643 4 6 0 2.690075 -2.701493 -0.013878 5 6 0 4.001457 -2.798614 0.431269 6 6 0 4.794326 -1.659930 0.532159 7 6 0 2.394950 1.020997 -0.722021 8 8 0 3.121617 2.090558 -0.124746 9 6 0 2.238343 3.199350 0.019350 10 6 0 0.917807 2.577323 0.449935 11 6 0 0.877165 1.292627 -0.416536 12 6 0 0.147687 0.234495 0.305160 13 8 0 0.906147 -1.287546 -0.818310 14 1 0 4.883190 0.469424 0.266802 15 1 0 2.049645 -3.568619 -0.084395 16 1 0 4.399547 -3.766035 0.704893 17 1 0 0.053131 3.210613 0.269878 18 1 0 0.952274 2.327102 1.510142 19 1 0 2.665435 3.873568 0.757599 20 1 0 0.380768 1.514199 -1.356375 21 1 0 5.814226 -1.737618 0.882000 22 1 0 2.128159 3.730435 -0.932359 23 1 0 0.650652 -0.164834 1.177975 24 6 0 -1.256997 0.073351 0.283992 25 6 0 -1.873780 -0.662234 1.323025 26 6 0 -2.075055 0.611089 -0.729449 27 6 0 -3.233227 -0.819731 1.366875 28 1 0 -1.255933 -1.096105 2.096594 29 6 0 -3.439719 0.442012 -0.707482 30 1 0 -1.633789 1.157735 -1.549186 31 6 0 -4.032622 -0.271141 0.349068 32 1 0 -3.711943 -1.368459 2.164531 33 1 0 -4.041662 0.858609 -1.498497 34 1 0 0.325267 -2.127148 -0.700348 35 17 0 -0.793690 -3.614126 -0.561660 36 1 0 2.498141 1.087640 -1.811705 37 8 0 -5.346146 -0.478781 0.464145 38 6 0 -6.231967 0.041022 -0.536086 39 1 0 -7.228005 -0.252795 -0.223601 40 1 0 -6.164111 1.127417 -0.582829 41 1 0 -6.006981 -0.391539 -1.510355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392134 0.000000 3 C 2.392849 1.395957 0.000000 4 C 2.785948 2.433551 1.390279 0.000000 5 C 2.408290 2.797321 2.393957 1.388276 0.000000 6 C 1.389913 2.418586 2.763877 2.410577 1.391194 7 C 2.535173 1.504870 2.508299 3.800724 4.301206 8 O 2.778812 2.398948 3.674550 4.812720 4.998727 9 C 4.155156 3.585448 4.672257 5.918202 6.265287 10 C 4.507517 3.605996 4.310388 5.587661 6.197576 11 C 3.851438 2.630557 3.047319 4.404744 5.217109 12 C 4.180378 2.928677 2.740355 3.896865 4.905834 13 O 3.620351 2.349039 1.370097 2.414282 3.664112 14 H 1.079734 2.134894 3.370426 3.865650 3.388891 15 H 3.865896 3.402150 2.138351 1.080293 2.160645 16 H 3.389930 3.878637 3.373756 2.138264 1.081318 17 H 5.568061 4.594425 5.174503 6.479737 7.192088 18 H 4.509962 3.762592 4.406830 5.534379 6.060894 19 H 4.619975 4.309552 5.469605 6.620213 6.812449 20 H 4.612143 3.337176 3.613685 4.990717 5.908081 21 H 2.144013 3.394687 3.844885 3.389981 2.148256 22 H 4.803073 4.166851 5.215831 6.521431 6.928002 23 H 3.766800 2.740374 2.543961 3.466180 4.326923 24 C 5.554666 4.278098 3.831707 4.834032 5.993431 25 C 6.258137 5.112557 4.479823 5.174423 6.314883 26 C 6.497394 5.143662 4.755166 5.847368 7.063805 27 C 7.611398 6.436704 5.735915 6.366555 7.558571 28 H 5.891441 4.911125 4.261159 4.754193 5.771655 29 C 7.813469 6.464064 5.952999 6.923662 8.195701 30 H 6.356118 4.990465 4.779462 5.995550 7.164559 31 C 8.310497 7.028343 6.379247 7.157723 8.422666 32 H 8.283500 7.192559 6.430479 6.892626 8.034058 33 H 8.580568 7.207875 6.743954 7.758525 9.043840 34 H 4.393110 3.240809 2.010709 2.528523 3.904587 35 Cl 6.037905 5.021964 3.689682 3.642744 4.964313 36 H 3.067071 2.118832 2.934615 4.198398 4.732215 37 O 9.625340 8.348791 7.649042 8.351635 9.631220 38 C 10.541524 9.209318 8.558490 9.348633 10.664065 39 H 11.511316 10.195772 9.498954 10.218044 11.533034 40 H 10.580696 9.247251 8.749737 9.663378 10.944445 41 H 10.420516 9.058997 8.345876 9.122177 10.475340 6 7 8 9 10 6 C 0.000000 7 C 3.810163 0.000000 8 O 4.158803 1.424339 0.000000 9 C 5.514402 2.306378 1.424906 0.000000 10 C 5.743560 2.444910 2.328943 1.521886 0.000000 11 C 4.996175 1.571870 2.399875 2.382938 1.550119 12 C 5.023110 2.593044 3.531862 3.639079 2.470402 13 O 4.132841 2.748668 4.098893 4.754856 4.067653 14 H 2.147664 2.733742 2.425804 3.809061 4.494557 15 H 3.399487 4.646545 5.759951 6.771394 6.272095 16 H 2.149737 5.382394 6.051536 7.325119 7.240560 17 H 6.802199 3.355949 3.290267 2.199555 1.086803 18 H 5.622654 2.961380 2.726693 2.153427 1.089879 19 H 5.933179 3.224841 2.041020 1.087193 2.197524 20 H 5.755098 2.168544 3.059633 2.860583 2.163654 21 H 1.081028 4.676996 4.787339 6.156684 6.540667 22 H 6.189451 2.730654 2.080480 1.095419 2.169184 23 H 4.452239 2.838795 3.590201 3.896269 2.849709 24 C 6.299552 3.904717 4.838228 4.696733 3.320721 25 C 6.788557 5.023697 5.884547 5.789728 4.364628 26 C 7.344221 4.488767 5.436901 5.085784 3.770179 27 C 8.114450 6.279183 7.146940 6.921482 5.441676 28 H 6.274631 5.075003 5.852531 5.914038 4.575009 29 C 8.588037 5.863344 6.790318 6.353864 4.988707 30 H 7.320649 4.115050 5.051046 4.649935 3.538694 31 C 8.937408 6.643081 7.548857 7.174818 5.712326 32 H 8.666384 7.164903 7.993943 7.802089 6.320097 33 H 9.409638 6.485311 7.397125 6.871782 5.598813 34 H 4.659384 3.767609 5.093126 5.705209 4.879170 35 Cl 6.020070 5.628277 6.932816 7.480257 6.502814 36 H 4.279638 1.096586 2.059223 2.807059 3.135543 37 O 10.209257 7.973763 8.868557 8.441029 6.969726 38 C 11.207745 8.684390 9.584328 9.057025 7.650120 39 H 12.127970 9.719683 10.612057 10.079091 8.649709 40 H 11.362211 8.560854 9.346775 8.675065 7.302218 41 H 11.065664 8.556236 9.560963 9.122491 7.785215 11 12 13 14 15 11 C 0.000000 12 C 1.473983 0.000000 13 O 2.611428 2.038150 0.000000 14 H 4.146426 4.741483 4.481215 0.000000 15 H 5.011661 4.269998 2.655092 4.945515 0.000000 16 H 6.265368 5.851696 4.546086 4.285435 2.486762 17 H 2.197468 2.977828 4.705871 5.553701 7.075985 18 H 2.188119 2.545259 4.299941 4.522052 6.205344 19 H 3.352277 4.448214 5.675886 4.092373 7.514939 20 H 1.085726 2.110134 2.900916 4.898782 5.498920 21 H 5.936595 6.027574 5.213719 2.473122 4.296343 22 H 2.788183 4.204202 5.165893 4.434228 7.348565 23 H 2.172088 1.083625 2.304542 4.375718 3.890567 24 C 2.555782 1.414055 2.783218 6.152972 4.932903 25 C 3.796742 2.434440 3.564312 6.932020 5.081453 26 C 3.045983 2.480488 3.535573 7.030631 5.907555 27 C 4.953578 3.697189 4.704073 8.291460 6.129544 28 H 4.070869 2.636263 3.634268 6.594533 4.668713 29 C 4.409499 3.733361 4.678697 8.379786 6.826897 30 H 2.757894 2.732147 3.600674 6.800191 6.168608 31 C 5.209369 4.211006 5.175644 8.946894 6.932187 32 H 5.899424 4.574218 5.498240 8.991969 6.564623 33 H 5.055084 4.603622 5.435941 9.106083 7.661857 34 H 3.475630 2.572924 1.027749 5.334063 2.330390 35 Cl 5.185464 4.055792 2.892799 7.041925 2.883471 36 H 2.148507 3.276219 3.027009 3.223483 4.986531 37 O 6.530168 5.542223 6.433503 10.275085 8.034035 38 C 7.219458 6.437788 7.266184 11.152349 9.045365 39 H 8.253444 7.410659 8.221242 12.142617 9.853368 40 H 7.045176 6.436196 7.475028 11.099445 9.474543 41 H 7.171075 6.447321 7.005219 11.067763 8.777039 16 17 18 19 20 16 H 0.000000 17 H 8.231293 0.000000 18 H 7.046874 1.768419 0.000000 19 H 7.834122 2.738889 2.427509 0.000000 20 H 6.948401 2.372733 3.033866 3.905792 0.000000 21 H 2.479347 7.619049 6.368287 6.435509 6.716183 22 H 8.002304 2.453839 3.052517 1.779076 2.853921 23 H 5.219834 3.546169 2.532006 4.532633 3.052035 24 C 6.849418 3.399860 3.385810 5.481918 2.729308 25 C 7.026399 4.452084 4.117976 6.441869 4.122988 26 C 7.945881 3.505048 4.138259 5.943680 2.690671 27 C 8.208420 5.314812 5.238464 7.562571 5.091589 28 H 6.407013 4.857815 4.115635 6.470525 4.627685 29 C 9.008693 4.562936 5.268873 7.155064 4.020792 30 H 8.107128 3.220093 4.173083 5.583935 2.054916 31 C 9.134679 5.368637 5.740047 7.887298 5.057072 32 H 8.583425 6.223616 5.986679 8.374321 6.120194 33 H 9.874020 5.042460 6.012302 7.691885 4.473017 34 H 4.610901 5.432043 5.011960 6.603832 3.700387 35 Cl 5.347610 6.927165 6.529849 8.352937 5.320774 36 H 5.788503 3.849426 3.867898 3.793509 2.207385 37 O 10.287980 6.542291 6.974036 9.122197 6.331177 38 C 11.360581 7.085080 7.811948 9.773730 6.824323 39 H 12.182156 8.077974 8.750925 10.764282 7.892963 40 H 11.713025 6.612179 7.514167 9.343391 6.601773 41 H 11.162005 7.271155 8.058886 9.927011 6.667749 21 22 23 24 25 21 H 0.000000 22 H 6.839488 0.000000 23 H 5.405900 4.670081 0.000000 24 C 7.323894 5.129625 2.120155 0.000000 25 C 7.775371 6.355928 2.577053 1.414601 0.000000 26 C 8.387727 5.238178 3.416109 1.409058 2.423740 27 C 9.106813 7.398307 3.943233 2.423988 1.369242 28 H 7.202356 6.627377 2.312184 2.157117 1.080919 29 C 9.639126 6.470360 4.544705 2.425533 2.791860 30 H 8.352644 4.599077 3.795427 2.162962 3.408736 31 C 9.969704 7.457204 4.757251 2.797678 2.400447 32 H 9.619203 8.348428 4.631872 3.412038 2.141432 33 H 10.466408 6.828952 5.498067 3.398273 3.869582 34 H 5.725752 6.133150 2.735808 2.883519 3.328035 35 Cl 7.019259 7.913102 4.124326 3.811465 3.665009 36 H 5.121967 2.809716 3.730964 4.418347 5.657056 37 O 11.238914 8.690970 6.047288 4.130187 3.581712 38 C 12.259091 9.146612 7.095832 5.042213 4.790059 39 H 13.172959 10.193442 8.002836 6.001413 5.588150 40 H 12.403012 8.698253 7.156209 5.093349 5.024149 41 H 12.135742 9.138121 7.183494 5.098839 5.018433 26 27 28 29 30 26 C 0.000000 27 C 2.789836 0.000000 28 H 3.401763 2.125691 0.000000 29 C 1.375274 2.436717 3.872669 0.000000 30 H 1.079587 3.869366 4.302823 2.117100 0.000000 31 C 2.402831 1.405672 3.382959 1.405851 3.376308 32 H 3.869513 1.080059 2.471998 3.405931 4.948948 33 H 2.126086 3.417711 4.950340 1.077772 2.426912 34 H 3.641474 4.318059 3.374333 4.558043 3.917765 35 Cl 4.418426 4.180817 3.690584 4.845100 4.944859 36 H 4.723612 6.825688 5.842655 6.074071 4.140854 37 O 3.648632 2.322842 4.447001 2.419718 4.529160 38 C 4.200272 3.654395 5.743255 2.826096 4.839077 39 H 5.249292 4.336967 6.462207 3.881753 5.919631 40 H 4.124132 4.022786 6.017770 2.812050 4.632341 41 H 4.132205 4.019392 6.006575 2.816069 4.639673 31 32 33 34 35 31 C 0.000000 32 H 2.145425 0.000000 33 H 2.165620 4.299572 0.000000 34 H 4.851518 5.008214 5.349940 0.000000 35 Cl 4.742958 4.581630 5.606455 1.866119 0.000000 36 H 7.011854 7.772260 6.551304 4.036255 5.874126 37 O 1.334805 2.520607 2.709659 6.019808 5.622056 38 C 2.391248 3.953542 2.528264 6.908348 6.552528 39 H 3.246346 4.394379 3.607403 7.796949 7.267272 40 H 2.714340 4.448653 2.327121 7.260718 7.164083 41 H 2.714783 4.441437 2.329267 6.615574 6.201894 36 37 38 39 40 36 H 0.000000 37 O 8.316611 0.000000 38 C 8.884673 1.433645 0.000000 39 H 9.945691 2.016298 1.084466 0.000000 40 H 8.749076 2.084489 1.089515 1.779298 0.000000 41 H 8.638049 2.083978 1.089462 1.779294 1.786679 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4124061 0.1591924 0.1224174 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1916.3170654469 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1916.2250368315 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54007 LenP2D= 109607. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.95D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001368 -0.001742 0.000033 Rot= 1.000000 0.000236 -0.000069 0.000109 Ang= 0.03 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26641200. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 2975. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2364 1100. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 2975. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1239 632. Error on total polarization charges = 0.01950 SCF Done: E(RB3LYP) = -1383.68419017 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.47861216D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.42428 -19.19027 -19.18183 -19.14506 -10.27422 Alpha occ. eigenvalues -- -10.26925 -10.24785 -10.24615 -10.23424 -10.22745 Alpha occ. eigenvalues -- -10.21215 -10.21041 -10.20917 -10.20720 -10.19880 Alpha occ. eigenvalues -- -10.19438 -10.19330 -10.19211 -10.18330 -10.18300 Alpha occ. eigenvalues -- -10.18116 -10.17800 -9.35736 -7.11388 -7.11283 Alpha occ. eigenvalues -- -7.11277 -1.10206 -1.07871 -1.05932 -0.89610 Alpha occ. eigenvalues -- -0.86866 -0.84798 -0.79574 -0.79206 -0.78473 Alpha occ. eigenvalues -- -0.75214 -0.74669 -0.72800 -0.71879 -0.68657 Alpha occ. eigenvalues -- -0.64996 -0.64442 -0.62796 -0.61412 -0.60844 Alpha occ. eigenvalues -- -0.57840 -0.56354 -0.55522 -0.53748 -0.52312 Alpha occ. eigenvalues -- -0.50706 -0.49983 -0.49606 -0.49230 -0.47869 Alpha occ. eigenvalues -- -0.47238 -0.47065 -0.45769 -0.45211 -0.44319 Alpha occ. eigenvalues -- -0.43957 -0.43320 -0.42300 -0.41643 -0.41194 Alpha occ. eigenvalues -- -0.40757 -0.39263 -0.38650 -0.37634 -0.37188 Alpha occ. eigenvalues -- -0.36339 -0.36250 -0.35331 -0.35182 -0.34689 Alpha occ. eigenvalues -- -0.33840 -0.29059 -0.28134 -0.27261 -0.26457 Alpha occ. eigenvalues -- -0.26086 -0.25671 -0.25512 -0.24144 Alpha virt. eigenvalues -- -0.10861 -0.03633 -0.02574 -0.01084 0.00639 Alpha virt. eigenvalues -- 0.03066 0.04357 0.04534 0.05418 0.05822 Alpha virt. eigenvalues -- 0.06280 0.07279 0.07581 0.08588 0.09070 Alpha virt. eigenvalues -- 0.09402 0.09844 0.09986 0.10608 0.11317 Alpha virt. eigenvalues -- 0.11585 0.11887 0.12296 0.12386 0.12861 Alpha virt. eigenvalues -- 0.13431 0.13850 0.14179 0.14752 0.15168 Alpha virt. eigenvalues -- 0.16002 0.16928 0.17356 0.17691 0.18147 Alpha virt. eigenvalues -- 0.19011 0.19137 0.19495 0.19901 0.20548 Alpha virt. eigenvalues -- 0.20783 0.21261 0.21971 0.22112 0.22336 Alpha virt. eigenvalues -- 0.22827 0.23047 0.23960 0.24357 0.24470 Alpha virt. eigenvalues -- 0.24821 0.25400 0.25790 0.26874 0.27179 Alpha virt. eigenvalues -- 0.27863 0.28359 0.28768 0.29280 0.29790 Alpha virt. eigenvalues -- 0.30092 0.30959 0.31295 0.31639 0.32267 Alpha virt. eigenvalues -- 0.32642 0.32816 0.33008 0.33441 0.34105 Alpha virt. eigenvalues -- 0.34538 0.34874 0.35703 0.35914 0.36189 Alpha virt. eigenvalues -- 0.36615 0.36931 0.37084 0.37601 0.38244 Alpha virt. eigenvalues -- 0.38376 0.38993 0.39174 0.39742 0.39785 Alpha virt. eigenvalues -- 0.40404 0.40955 0.41110 0.41514 0.41695 Alpha virt. eigenvalues -- 0.42048 0.42290 0.42841 0.43359 0.43597 Alpha virt. eigenvalues -- 0.43773 0.43872 0.44419 0.44638 0.44900 Alpha virt. eigenvalues -- 0.45545 0.45777 0.46242 0.46388 0.46698 Alpha virt. eigenvalues -- 0.46848 0.47332 0.47871 0.48801 0.49298 Alpha virt. eigenvalues -- 0.49702 0.49866 0.50257 0.50329 0.51050 Alpha virt. eigenvalues -- 0.51641 0.52365 0.52673 0.53163 0.53728 Alpha virt. eigenvalues -- 0.54919 0.55245 0.57016 0.57725 0.58701 Alpha virt. eigenvalues -- 0.59033 0.59185 0.59850 0.61027 0.61119 Alpha virt. eigenvalues -- 0.61594 0.61813 0.62478 0.62608 0.63586 Alpha virt. eigenvalues -- 0.63912 0.64379 0.64545 0.66006 0.66060 Alpha virt. eigenvalues -- 0.66334 0.66878 0.67488 0.68068 0.68574 Alpha virt. eigenvalues -- 0.69070 0.69618 0.70523 0.71082 0.71884 Alpha virt. eigenvalues -- 0.72246 0.72445 0.72766 0.73581 0.74153 Alpha virt. eigenvalues -- 0.75102 0.75305 0.75878 0.76674 0.77115 Alpha virt. eigenvalues -- 0.77635 0.78297 0.79178 0.80034 0.80215 Alpha virt. eigenvalues -- 0.80946 0.81386 0.82314 0.82687 0.83013 Alpha virt. eigenvalues -- 0.83848 0.84866 0.85211 0.85825 0.86062 Alpha virt. eigenvalues -- 0.86672 0.87069 0.87664 0.88270 0.88794 Alpha virt. eigenvalues -- 0.89390 0.89913 0.91475 0.91666 0.92565 Alpha virt. eigenvalues -- 0.93166 0.93520 0.94507 0.94745 0.95426 Alpha virt. eigenvalues -- 0.96106 0.96374 0.96998 0.97483 0.98315 Alpha virt. eigenvalues -- 0.98649 0.98744 0.99293 1.00283 1.00664 Alpha virt. eigenvalues -- 1.01093 1.02150 1.02710 1.03199 1.03723 Alpha virt. eigenvalues -- 1.04320 1.05300 1.05671 1.05747 1.06186 Alpha virt. eigenvalues -- 1.07062 1.07858 1.08458 1.08934 1.09488 Alpha virt. eigenvalues -- 1.10187 1.11042 1.11946 1.13386 1.13881 Alpha virt. eigenvalues -- 1.14096 1.14961 1.15213 1.16013 1.16693 Alpha virt. eigenvalues -- 1.17196 1.17780 1.18220 1.19047 1.19275 Alpha virt. eigenvalues -- 1.20754 1.21213 1.21861 1.21931 1.22778 Alpha virt. eigenvalues -- 1.23387 1.23938 1.24347 1.25401 1.25745 Alpha virt. eigenvalues -- 1.25958 1.27122 1.28155 1.28604 1.29279 Alpha virt. eigenvalues -- 1.29630 1.30063 1.30454 1.31131 1.31854 Alpha virt. eigenvalues -- 1.32263 1.32865 1.33298 1.34011 1.34806 Alpha virt. eigenvalues -- 1.35521 1.36171 1.36446 1.37048 1.37921 Alpha virt. eigenvalues -- 1.38553 1.38607 1.39143 1.39935 1.40324 Alpha virt. eigenvalues -- 1.40765 1.41001 1.41405 1.42012 1.42191 Alpha virt. eigenvalues -- 1.43670 1.43813 1.44653 1.45728 1.46100 Alpha virt. eigenvalues -- 1.46567 1.47188 1.47559 1.48217 1.49238 Alpha virt. eigenvalues -- 1.49383 1.50437 1.51426 1.51710 1.52430 Alpha virt. eigenvalues -- 1.52809 1.52842 1.53559 1.54478 1.55196 Alpha virt. eigenvalues -- 1.56078 1.56448 1.56974 1.57512 1.58250 Alpha virt. eigenvalues -- 1.58601 1.59261 1.60308 1.61003 1.61953 Alpha virt. eigenvalues -- 1.62787 1.63091 1.63891 1.65129 1.65984 Alpha virt. eigenvalues -- 1.66686 1.67402 1.67682 1.68501 1.68996 Alpha virt. eigenvalues -- 1.69842 1.70444 1.71426 1.72522 1.72924 Alpha virt. eigenvalues -- 1.74578 1.75813 1.76137 1.76599 1.78731 Alpha virt. eigenvalues -- 1.79656 1.80045 1.81197 1.81581 1.82461 Alpha virt. eigenvalues -- 1.83423 1.84598 1.85497 1.85987 1.86577 Alpha virt. eigenvalues -- 1.88609 1.89592 1.89867 1.90868 1.91960 Alpha virt. eigenvalues -- 1.92329 1.92446 1.93149 1.93388 1.95895 Alpha virt. eigenvalues -- 1.96698 1.97510 1.98204 1.99179 1.99918 Alpha virt. eigenvalues -- 2.00352 2.01134 2.02381 2.02935 2.03741 Alpha virt. eigenvalues -- 2.04923 2.06436 2.06571 2.08040 2.09071 Alpha virt. eigenvalues -- 2.10219 2.10893 2.12713 2.13819 2.14313 Alpha virt. eigenvalues -- 2.15152 2.16005 2.16357 2.16830 2.16988 Alpha virt. eigenvalues -- 2.18135 2.18389 2.18920 2.19060 2.20600 Alpha virt. eigenvalues -- 2.21096 2.21297 2.22386 2.24352 2.25326 Alpha virt. eigenvalues -- 2.25800 2.26243 2.27992 2.28318 2.28477 Alpha virt. eigenvalues -- 2.29597 2.30160 2.31209 2.32042 2.33230 Alpha virt. eigenvalues -- 2.34481 2.35087 2.36243 2.36962 2.37496 Alpha virt. eigenvalues -- 2.39197 2.40076 2.40766 2.41571 2.43144 Alpha virt. eigenvalues -- 2.44004 2.45313 2.45502 2.47764 2.49124 Alpha virt. eigenvalues -- 2.49990 2.51891 2.53752 2.54524 2.54888 Alpha virt. eigenvalues -- 2.55484 2.57264 2.57769 2.58786 2.60112 Alpha virt. eigenvalues -- 2.62020 2.62677 2.63854 2.64694 2.65018 Alpha virt. eigenvalues -- 2.66131 2.67098 2.68257 2.68361 2.69447 Alpha virt. eigenvalues -- 2.69968 2.70787 2.71115 2.71809 2.72413 Alpha virt. eigenvalues -- 2.72805 2.73063 2.74125 2.74816 2.75377 Alpha virt. eigenvalues -- 2.76623 2.77300 2.77509 2.78045 2.78265 Alpha virt. eigenvalues -- 2.78871 2.79488 2.80489 2.80842 2.81341 Alpha virt. eigenvalues -- 2.82184 2.82432 2.83702 2.84420 2.84901 Alpha virt. eigenvalues -- 2.85032 2.86201 2.86849 2.87057 2.87233 Alpha virt. eigenvalues -- 2.88022 2.88703 2.89816 2.90433 2.90824 Alpha virt. eigenvalues -- 2.92589 2.93165 2.93824 2.94604 2.94770 Alpha virt. eigenvalues -- 2.95281 2.96256 2.96625 2.97386 2.98260 Alpha virt. eigenvalues -- 2.98561 2.99556 3.00014 3.00222 3.00821 Alpha virt. eigenvalues -- 3.01406 3.02145 3.02673 3.03065 3.03629 Alpha virt. eigenvalues -- 3.03753 3.04452 3.04763 3.05582 3.05758 Alpha virt. eigenvalues -- 3.06222 3.06823 3.07235 3.07473 3.08261 Alpha virt. eigenvalues -- 3.09612 3.10417 3.10542 3.11801 3.11907 Alpha virt. eigenvalues -- 3.12528 3.13402 3.13672 3.14119 3.14557 Alpha virt. eigenvalues -- 3.15020 3.16625 3.17087 3.17249 3.17936 Alpha virt. eigenvalues -- 3.18242 3.19101 3.19465 3.20016 3.20468 Alpha virt. eigenvalues -- 3.21077 3.21494 3.22277 3.22678 3.22996 Alpha virt. eigenvalues -- 3.23821 3.24956 3.25960 3.26415 3.26486 Alpha virt. eigenvalues -- 3.27421 3.27737 3.28368 3.29286 3.29394 Alpha virt. eigenvalues -- 3.29766 3.30048 3.30631 3.30959 3.31909 Alpha virt. eigenvalues -- 3.33079 3.33652 3.34414 3.35051 3.35508 Alpha virt. eigenvalues -- 3.36062 3.36240 3.37497 3.38382 3.38552 Alpha virt. eigenvalues -- 3.38730 3.39582 3.39984 3.40352 3.41281 Alpha virt. eigenvalues -- 3.42048 3.42796 3.44283 3.44536 3.45190 Alpha virt. eigenvalues -- 3.46030 3.46644 3.46849 3.47367 3.47944 Alpha virt. eigenvalues -- 3.48482 3.49202 3.49742 3.50882 3.51547 Alpha virt. eigenvalues -- 3.51705 3.51861 3.52941 3.53728 3.54482 Alpha virt. eigenvalues -- 3.55534 3.55763 3.56412 3.57078 3.58209 Alpha virt. eigenvalues -- 3.58615 3.59499 3.60086 3.60751 3.61257 Alpha virt. eigenvalues -- 3.61788 3.62516 3.63519 3.64389 3.64760 Alpha virt. eigenvalues -- 3.66022 3.66749 3.67608 3.68191 3.68993 Alpha virt. eigenvalues -- 3.69465 3.70009 3.70066 3.71946 3.72307 Alpha virt. eigenvalues -- 3.73826 3.74592 3.74748 3.75063 3.76118 Alpha virt. eigenvalues -- 3.76281 3.77108 3.77796 3.78539 3.79323 Alpha virt. eigenvalues -- 3.79544 3.79882 3.80467 3.81252 3.81577 Alpha virt. eigenvalues -- 3.82458 3.83337 3.83694 3.84580 3.85235 Alpha virt. eigenvalues -- 3.86060 3.86262 3.87029 3.87614 3.87714 Alpha virt. eigenvalues -- 3.88035 3.89022 3.90410 3.90606 3.91300 Alpha virt. eigenvalues -- 3.91744 3.93423 3.94266 3.95072 3.95405 Alpha virt. eigenvalues -- 3.95944 3.96769 3.97292 3.97973 3.98527 Alpha virt. eigenvalues -- 3.99640 4.00088 4.01052 4.01407 4.01904 Alpha virt. eigenvalues -- 4.02843 4.04452 4.04715 4.06208 4.06456 Alpha virt. eigenvalues -- 4.07091 4.07702 4.08291 4.08760 4.09542 Alpha virt. eigenvalues -- 4.10349 4.11034 4.11508 4.12118 4.12634 Alpha virt. eigenvalues -- 4.12924 4.15057 4.15603 4.16327 4.17911 Alpha virt. eigenvalues -- 4.18248 4.18724 4.19276 4.19627 4.20732 Alpha virt. eigenvalues -- 4.20984 4.21556 4.21927 4.22335 4.23151 Alpha virt. eigenvalues -- 4.23360 4.24227 4.24590 4.25426 4.25783 Alpha virt. eigenvalues -- 4.26642 4.27219 4.27710 4.29428 4.29728 Alpha virt. eigenvalues -- 4.29906 4.30674 4.31054 4.32090 4.32927 Alpha virt. eigenvalues -- 4.33512 4.34529 4.35786 4.36691 4.37279 Alpha virt. eigenvalues -- 4.38108 4.38879 4.39732 4.40411 4.40678 Alpha virt. eigenvalues -- 4.42836 4.43737 4.45308 4.46553 4.47964 Alpha virt. eigenvalues -- 4.48766 4.50531 4.50597 4.50998 4.52842 Alpha virt. eigenvalues -- 4.53389 4.54211 4.55603 4.56349 4.56444 Alpha virt. eigenvalues -- 4.56792 4.57764 4.59046 4.59944 4.62651 Alpha virt. eigenvalues -- 4.63424 4.64075 4.65728 4.66814 4.67195 Alpha virt. eigenvalues -- 4.68091 4.68252 4.69628 4.70432 4.71725 Alpha virt. eigenvalues -- 4.72158 4.72303 4.73234 4.73543 4.74624 Alpha virt. eigenvalues -- 4.75630 4.76051 4.77070 4.77828 4.78684 Alpha virt. eigenvalues -- 4.80083 4.80425 4.81319 4.83052 4.83622 Alpha virt. eigenvalues -- 4.85222 4.86296 4.88172 4.90742 4.91086 Alpha virt. eigenvalues -- 4.92037 4.93690 4.95364 4.95912 4.96689 Alpha virt. eigenvalues -- 4.96782 4.98335 4.99834 5.00237 5.01030 Alpha virt. eigenvalues -- 5.02383 5.03311 5.03899 5.05749 5.07692 Alpha virt. eigenvalues -- 5.08485 5.11137 5.11896 5.12862 5.13680 Alpha virt. eigenvalues -- 5.14806 5.14836 5.17554 5.18855 5.19927 Alpha virt. eigenvalues -- 5.20208 5.22312 5.22472 5.23315 5.24453 Alpha virt. eigenvalues -- 5.25505 5.25559 5.27236 5.29115 5.29988 Alpha virt. eigenvalues -- 5.31358 5.31944 5.33185 5.34611 5.35491 Alpha virt. eigenvalues -- 5.36842 5.37830 5.38537 5.39308 5.41438 Alpha virt. eigenvalues -- 5.42076 5.43935 5.45129 5.45942 5.48672 Alpha virt. eigenvalues -- 5.49167 5.53316 5.53442 5.54403 5.54604 Alpha virt. eigenvalues -- 5.55925 5.56192 5.59737 5.60097 5.60669 Alpha virt. eigenvalues -- 5.62169 5.63036 5.65919 5.67366 5.69405 Alpha virt. eigenvalues -- 5.70589 5.71694 5.73752 5.74398 5.76524 Alpha virt. eigenvalues -- 5.78665 5.80960 5.85837 5.86148 5.89902 Alpha virt. eigenvalues -- 5.90772 5.93687 5.96802 5.98038 6.02666 Alpha virt. eigenvalues -- 6.05559 6.07570 6.09496 6.16450 6.26434 Alpha virt. eigenvalues -- 6.27917 6.31286 6.33504 6.37897 6.42020 Alpha virt. eigenvalues -- 6.49442 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-0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 4 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 0.000000 -0.000000 0.000000 10 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 11 C -0.000004 0.000003 -0.000000 0.000001 0.000000 12 C 0.000058 0.000035 -0.000001 -0.000003 0.000001 13 O -0.000000 0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 0.000000 0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 0.000000 -0.000000 24 C -0.002223 0.000981 -0.000081 0.000420 0.000138 25 C 0.001701 -0.000488 0.000126 -0.000498 -0.000091 26 C 0.015401 -0.005843 0.000550 -0.002651 -0.001929 27 C -0.052878 0.001287 -0.001158 0.003212 0.001579 28 H -0.000140 0.000023 0.000000 -0.000003 -0.000001 29 C -0.090142 -0.008778 -0.001136 0.006077 0.004980 30 H -0.000065 -0.000103 0.000002 -0.000030 0.000003 31 C 0.398839 -0.060393 0.003630 -0.009359 -0.007805 32 H 0.011155 -0.000438 -0.000232 0.000190 0.000134 33 H -0.008972 0.003478 -0.000593 0.002101 0.001410 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000027 -0.000025 0.000000 0.000001 0.000002 36 H -0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.856718 0.238148 -0.027918 -0.039850 -0.039247 38 C 0.238148 4.757708 0.404616 0.409106 0.410168 39 H -0.027918 0.404616 0.525068 -0.019790 -0.019573 40 H -0.039850 0.409106 -0.019790 0.556543 -0.036037 41 H -0.039247 0.410168 -0.019573 -0.036037 0.554685 Mulliken charges: 1 1 C -0.204170 2 C -0.022841 3 C 0.170384 4 C -0.173594 5 C -0.139987 6 C -0.163494 7 C 0.144375 8 O -0.347527 9 C 0.017219 10 C -0.197587 11 C 0.086353 12 C 0.113106 13 O -0.313616 14 H 0.143632 15 H 0.115509 16 H 0.152492 17 H 0.103543 18 H 0.099058 19 H 0.102681 20 H 0.086446 21 H 0.148520 22 H 0.085284 23 H 0.201367 24 C -0.022475 25 C -0.090914 26 C -0.161636 27 C -0.192294 28 H 0.144846 29 C -0.176504 30 H 0.153888 31 C 0.291394 32 H 0.145541 33 H 0.147757 34 H 0.246229 35 Cl -0.784162 36 H 0.102574 37 O -0.260556 38 C -0.149487 39 H 0.136490 40 H 0.130571 41 H 0.131584 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.060538 2 C -0.022841 3 C 0.170384 4 C -0.058084 5 C 0.012505 6 C -0.014974 7 C 0.246950 8 O -0.347527 9 C 0.205185 10 C 0.005014 11 C 0.172798 12 C 0.314473 13 O -0.067388 24 C -0.022475 25 C 0.053932 26 C -0.007747 27 C -0.046753 29 C -0.028747 31 C 0.291394 35 Cl -0.784162 37 O -0.260556 38 C 0.249158 Electronic spatial extent (au): = 8667.0732 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5894 Y= 14.0403 Z= 1.3215 Tot= 14.5520 Quadrupole moment (field-independent basis, Debye-Ang): XX= -103.0497 YY= -168.0285 ZZ= -133.2689 XY= -16.0231 XZ= 7.9362 YZ= -12.5983 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 31.7326 YY= -33.2461 ZZ= 1.5135 XY= -16.0231 XZ= 7.9362 YZ= -12.5983 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -250.3830 YYY= 353.5236 ZZZ= 12.1956 XYY= 52.4503 XXY= 61.7211 XXZ= -28.8456 XZZ= -25.1257 YZZ= 69.0991 YYZ= 35.2956 XYZ= 8.7417 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6344.2323 YYYY= -3592.6920 ZZZZ= -517.3853 XXXY= -179.7913 XXXZ= 371.2424 YYYX= -128.2945 YYYZ= -116.1248 ZZZX= -19.8119 ZZZY= -34.3999 XXYY= -1836.8280 XXZZ= -1406.4021 YYZZ= -629.0964 XXYZ= -66.6905 YYXZ= 7.2203 ZZXY= 41.3863 N-N= 1.916225036832D+03 E-N=-7.077950972777D+03 KE= 1.378350292560D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 546.565 4.150 359.468 14.623 -29.726 287.801 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54007 LenP2D= 109607. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053981 -0.000014775 0.000053377 2 6 -0.000072904 -0.000090860 0.000002813 3 6 0.000211116 -0.000050570 -0.000073101 4 6 0.000061916 -0.000052402 -0.000073286 5 6 0.000048384 0.000005754 0.000033813 6 6 -0.000001761 0.000018942 0.000067953 7 6 -0.000084026 -0.000045941 0.000005436 8 8 -0.000008547 -0.000053178 -0.000035140 9 6 0.000057058 -0.000011574 -0.000035750 10 6 0.000063920 0.000069469 -0.000024556 11 6 -0.000067900 0.000123271 0.000085355 12 6 0.000314747 -0.000060780 0.000231784 13 8 0.000105683 -0.000030805 -0.000344510 14 1 -0.000096324 0.000018472 0.000094835 15 1 0.000140607 -0.000094959 -0.000097136 16 1 0.000078299 0.000008760 0.000065722 17 1 0.000067254 0.000104621 0.000009445 18 1 0.000064146 0.000100892 0.000011496 19 1 0.000118130 -0.000015803 -0.000074539 20 1 -0.000049056 0.000065606 0.000041020 21 1 -0.000005594 0.000067568 0.000095378 22 1 0.000063461 -0.000026659 -0.000054403 23 1 -0.000183220 0.000150027 -0.000115047 24 6 -0.000273896 0.000123884 0.000104617 25 6 -0.000015847 0.000041915 0.000007927 26 6 -0.000047655 0.000114868 0.000070445 27 6 -0.000021045 -0.000038494 0.000003821 28 1 -0.000026030 0.000007541 0.000021745 29 6 -0.000032691 0.000037646 0.000007770 30 1 -0.000052012 0.000142243 0.000073557 31 6 -0.000009872 -0.000002250 -0.000002321 32 1 -0.000025416 -0.000073702 -0.000034550 33 1 -0.000034350 0.000006068 -0.000001901 34 1 0.000068350 -0.000288597 -0.000230079 35 17 -0.000116817 -0.000124570 0.000099969 36 1 -0.000108106 -0.000051677 0.000014861 37 8 -0.000005412 -0.000029149 -0.000027539 38 6 -0.000021125 -0.000011736 -0.000002278 39 1 -0.000006596 -0.000023002 0.000015239 40 1 -0.000014964 -0.000013361 0.000018977 41 1 -0.000027926 -0.000002706 -0.000011217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344510 RMS 0.000090902 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 40 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09938 NET REACTION COORDINATE UP TO THIS POINT = 0.19938 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.271652 -0.418393 0.187858 2 6 0 2.965509 -0.301507 -0.279756 3 6 0 2.195314 -1.461459 -0.387174 4 6 0 2.695560 -2.705609 -0.018264 5 6 0 4.004889 -2.798994 0.433375 6 6 0 4.794227 -1.658080 0.537206 7 6 0 2.391654 1.017878 -0.721814 8 8 0 3.122110 2.086972 -0.128069 9 6 0 2.243006 3.198643 0.015860 10 6 0 0.921414 2.581883 0.450509 11 6 0 0.874652 1.295093 -0.414083 12 6 0 0.140532 0.246522 0.313267 13 8 0 0.913481 -1.298414 -0.836152 14 1 0 4.876945 0.471542 0.274060 15 1 0 2.058230 -3.574879 -0.092046 16 1 0 4.404617 -3.765305 0.708738 17 1 0 0.057913 3.216835 0.270599 18 1 0 0.957065 2.333592 1.511094 19 1 0 2.673523 3.872744 0.752282 20 1 0 0.377656 1.518090 -1.353233 21 1 0 5.813456 -1.732798 0.889705 22 1 0 2.132185 3.728570 -0.936403 23 1 0 0.647728 -0.165097 1.177611 24 6 0 -1.259509 0.080254 0.288607 25 6 0 -1.876136 -0.661660 1.324829 26 6 0 -2.078460 0.618457 -0.725747 27 6 0 -3.234600 -0.821809 1.366897 28 1 0 -1.257680 -1.096127 2.097502 29 6 0 -3.441573 0.445073 -0.706317 30 1 0 -1.637028 1.167504 -1.543737 31 6 0 -4.034050 -0.271663 0.349164 32 1 0 -3.713615 -1.373566 2.162236 33 1 0 -4.043969 0.860206 -1.497715 34 1 0 0.335123 -2.135190 -0.713907 35 17 0 -0.800191 -3.621890 -0.555804 36 1 0 2.491106 1.083601 -1.811922 37 8 0 -5.345997 -0.481277 0.462441 38 6 0 -6.233434 0.040007 -0.536429 39 1 0 -7.228808 -0.254509 -0.222774 40 1 0 -6.165372 1.126352 -0.581344 41 1 0 -6.009124 -0.391594 -1.511154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392241 0.000000 3 C 2.393706 1.396505 0.000000 4 C 2.785303 2.433302 1.390774 0.000000 5 C 2.408049 2.797554 2.395175 1.388180 0.000000 6 C 1.389947 2.419076 2.765409 2.410450 1.391230 7 C 2.534713 1.505158 2.509510 3.801539 4.301802 8 O 2.774546 2.398408 3.676608 4.812778 4.996716 9 C 4.150655 3.586147 4.677741 5.921669 6.264998 10 C 4.504968 3.609093 4.321244 5.596867 6.201770 11 C 3.852009 2.634171 3.056705 4.413388 5.222846 12 C 4.186167 2.938113 2.762235 3.918311 4.921671 13 O 3.619440 2.348237 1.367940 2.413492 3.663365 14 H 1.079720 2.134925 3.371182 3.864995 3.388549 15 H 3.865357 3.401963 2.138326 1.080399 2.160451 16 H 3.389811 3.878924 3.374871 2.138309 1.081371 17 H 5.565728 4.597362 5.185323 6.489682 7.196896 18 H 4.506757 3.766263 4.420304 5.545705 6.065818 19 H 4.613724 4.309842 5.475470 6.623365 6.810751 20 H 4.613907 3.340699 3.621445 4.999446 5.914897 21 H 2.144157 3.395149 3.846427 3.389992 2.148470 22 H 4.799853 4.167390 5.219391 6.523729 6.927655 23 H 3.765182 2.741284 2.554238 3.475333 4.331494 24 C 5.554506 4.280135 3.843092 4.847450 6.002076 25 C 6.256770 5.113308 4.488578 5.184788 6.320549 26 C 6.498742 5.146538 4.765062 5.860137 7.073165 27 C 7.608988 6.436111 5.741941 6.374493 7.562468 28 H 5.888937 4.911018 4.269689 4.763927 5.776132 29 C 7.812744 6.464521 5.959129 6.932865 8.201992 30 H 6.358143 4.993895 4.789147 6.008277 7.174490 31 C 8.308564 7.027820 6.384574 7.165665 8.427280 32 H 8.281003 7.191893 6.436044 6.899742 8.037171 33 H 8.580531 7.208729 6.749228 7.766921 9.050026 34 H 4.388261 3.235708 2.005238 2.526056 3.901804 35 Cl 6.044752 5.028085 3.697155 3.653600 4.974378 36 H 3.070089 2.119224 2.931676 4.197275 4.733649 37 O 9.621773 8.346514 7.652057 8.357354 9.633885 38 C 10.539998 9.208858 8.562737 9.355952 10.668820 39 H 11.508956 10.194584 9.502517 10.224617 11.536936 40 H 10.578723 9.246768 8.754173 9.670424 10.948617 41 H 10.420255 9.059166 8.349895 9.129891 10.481280 6 7 8 9 10 6 C 0.000000 7 C 3.810281 0.000000 8 O 4.154994 1.424452 0.000000 9 C 5.510743 2.306945 1.424554 0.000000 10 C 5.743125 2.445825 2.328681 1.521814 0.000000 11 C 4.998925 1.572526 2.399988 2.383431 1.550979 12 C 5.033342 2.594982 3.531550 3.636464 2.466278 13 O 4.132271 2.750140 4.103688 4.766244 4.088064 14 H 2.147412 2.732566 2.418835 3.800181 4.486747 15 H 3.399376 4.647708 5.761049 6.776901 6.284301 16 H 2.149795 5.383060 6.049315 7.324562 7.244735 17 H 6.802099 3.356582 3.290112 2.199967 1.086814 18 H 5.621896 2.962267 2.726738 2.153528 1.089844 19 H 5.927365 3.225318 2.040891 1.087233 2.197106 20 H 5.759160 2.169122 3.058870 2.859756 2.163519 21 H 1.081048 4.676745 4.782243 6.150677 6.537694 22 H 6.186598 2.731525 2.080433 1.095404 2.168959 23 H 4.453378 2.836992 3.591543 3.899913 2.854730 24 C 6.303279 3.902701 4.837264 4.697484 3.322768 25 C 6.790209 5.022312 5.886285 5.795056 4.371647 26 C 7.349251 4.487924 5.436882 5.087475 3.773310 27 C 8.114789 6.277093 7.148685 6.927734 5.449527 28 H 6.275021 5.072987 5.853874 5.918875 4.581353 29 C 8.590577 5.861304 6.790592 6.357525 4.993983 30 H 7.326342 4.114392 5.049647 4.648928 3.538801 31 C 8.938456 6.640752 7.549937 7.180219 5.719233 32 H 8.666317 7.163173 7.996747 7.809824 6.329225 33 H 9.412565 6.484144 7.398214 6.876427 5.604889 34 H 4.655806 3.764467 5.092853 5.711598 4.893913 35 Cl 6.028992 5.634082 6.939633 7.490495 6.516394 36 H 4.282473 1.096606 2.059194 2.806376 3.134865 37 O 10.208555 7.970017 8.868678 8.445958 6.975926 38 C 11.209171 8.682323 9.585564 9.062673 7.656829 39 H 12.128519 9.717062 10.612870 10.084466 8.655897 40 H 11.362968 8.558866 9.348026 8.680545 7.307930 41 H 11.068522 8.554691 9.562199 9.127936 7.792436 11 12 13 14 15 11 C 0.000000 12 C 1.472234 0.000000 13 O 2.627913 2.074956 0.000000 14 H 4.143684 4.741917 4.480441 0.000000 15 H 5.022070 4.294758 2.654513 4.944968 0.000000 16 H 6.271284 5.868013 4.545357 4.285197 2.486574 17 H 2.197486 2.971768 4.726983 5.546144 7.089440 18 H 2.188967 2.541137 4.324688 4.512531 6.220341 19 H 3.352705 4.445028 5.688739 4.080679 7.520543 20 H 1.085696 2.109582 2.913276 4.897647 5.509379 21 H 5.937993 6.035897 5.213159 2.472891 4.296372 22 H 2.788551 4.201550 5.173573 4.427997 7.352468 23 H 2.171898 1.083406 2.326000 4.371269 3.902328 24 C 2.554262 1.410095 2.808504 6.148933 4.950988 25 C 3.797307 2.432077 3.585702 6.927652 5.096431 26 C 3.045627 2.478267 3.555037 7.028431 5.924343 27 C 4.953698 3.693641 4.720928 8.286387 6.141820 28 H 4.070975 2.634615 3.655296 6.589093 4.683331 29 C 4.408825 3.729672 4.692878 8.376132 6.839970 30 H 2.756979 2.730639 3.617530 6.798572 6.184864 31 C 5.208900 4.206773 5.190112 8.942250 6.944191 32 H 5.900115 4.571413 5.514164 8.987066 6.575847 33 H 5.055316 4.600686 5.447349 9.103458 7.673507 34 H 3.485373 2.601058 1.024518 5.329097 2.329917 35 Cl 5.196336 4.074906 2.900657 7.048031 2.896179 36 H 2.147464 3.277549 3.019109 3.227717 4.984655 37 O 6.528420 5.536600 6.444775 10.268977 8.043656 38 C 7.219079 6.433667 7.277335 11.148257 9.056300 39 H 8.252511 7.405778 8.231819 12.137679 9.863622 40 H 7.044033 6.429530 7.486961 11.094740 9.485179 41 H 7.171810 6.446237 7.014301 11.065193 8.788025 16 17 18 19 20 16 H 0.000000 17 H 8.236266 0.000000 18 H 7.051662 1.768451 0.000000 19 H 7.831882 2.739280 2.427141 0.000000 20 H 6.955746 2.371666 3.033995 3.904945 0.000000 21 H 2.479649 7.616327 6.364447 6.426521 6.719149 22 H 8.001788 2.453841 3.052395 1.779183 2.852778 23 H 5.224516 3.550776 2.539753 4.537501 3.051431 24 C 6.859093 3.402068 3.388983 5.483313 2.728245 25 C 7.032783 4.460344 4.127137 6.448878 4.123458 26 C 7.956469 3.508328 4.142409 5.946116 2.689904 27 C 8.213098 5.324768 5.248562 7.571163 5.091427 28 H 6.412081 4.865182 4.124553 6.477164 4.627745 29 C 9.016228 4.569839 5.275550 7.160366 4.019500 30 H 8.118357 3.219378 4.173855 5.583089 2.053814 31 C 9.140347 5.377728 5.748797 7.894945 5.056137 32 H 8.587128 6.234941 5.998521 8.384943 6.120351 33 H 9.881416 5.050353 6.019479 7.698219 4.472634 34 H 4.608902 5.448878 5.030651 6.611588 3.709043 35 Cl 5.358140 6.941718 6.544294 8.363452 5.333162 36 H 5.790262 3.848118 3.867582 3.793118 2.205867 37 O 10.291743 6.550960 6.982245 9.129853 6.328850 38 C 11.366573 7.093981 7.820240 9.781847 6.823372 39 H 12.187288 8.086405 8.758600 10.772238 7.891662 40 H 11.718247 6.620061 7.520960 9.351326 6.600037 41 H 11.169416 7.280408 8.067739 9.934591 6.668043 21 22 23 24 25 21 H 0.000000 22 H 6.834689 0.000000 23 H 5.406045 4.672613 0.000000 24 C 7.326343 5.129762 2.118508 0.000000 25 C 7.776020 6.360341 2.576458 1.415776 0.000000 26 C 8.391687 5.238961 3.415966 1.410410 2.425799 27 C 9.106312 7.403616 3.942026 2.424337 1.368519 28 H 7.201741 6.631249 2.311621 2.157771 1.080866 29 C 9.640849 6.473104 4.543553 2.425772 2.793029 30 H 8.357218 4.597269 3.794953 2.163821 3.410526 31 C 9.969979 7.461703 4.755705 2.797426 2.400129 32 H 9.618392 8.355043 4.631543 3.412728 2.141119 33 H 10.468632 6.832823 5.497329 3.398895 3.870702 34 H 5.722379 6.136988 2.748969 2.907934 3.349239 35 Cl 7.028406 7.922939 4.129239 3.824902 3.668432 36 H 5.125319 2.809132 3.727546 4.414299 5.653136 37 O 11.237537 8.694987 6.044516 4.128549 3.579971 38 C 12.259863 9.151451 7.094391 5.042047 4.789851 39 H 13.172836 10.198156 8.000556 6.000509 5.586766 40 H 12.402865 8.703279 7.154027 5.091035 5.022752 41 H 12.138219 9.142593 7.182927 5.101042 5.019694 26 27 28 29 30 26 C 0.000000 27 C 2.791091 0.000000 28 H 3.403559 2.125382 0.000000 29 C 1.374234 2.438452 3.873770 0.000000 30 H 1.079547 3.870581 4.304248 2.116498 0.000000 31 C 2.402516 1.406258 3.382996 1.406691 3.376388 32 H 3.870702 1.080025 2.472404 3.407353 4.950100 33 H 2.125465 3.419101 4.951387 1.077741 2.426915 34 H 3.661706 4.335625 3.394215 4.573976 3.935198 35 Cl 4.432086 4.178945 3.691721 4.851777 4.961311 36 H 4.719858 6.820498 5.838510 6.068506 4.137687 37 O 3.646643 2.322068 4.445875 2.418874 4.527658 38 C 4.199316 3.654912 5.743390 2.826204 4.838685 39 H 5.247965 4.336195 6.461144 3.881543 5.919043 40 H 4.120882 4.022488 6.016733 2.810488 4.629665 41 H 4.133666 4.020727 6.007911 2.817817 4.641883 31 32 33 34 35 31 C 0.000000 32 H 2.145717 0.000000 33 H 2.166146 4.300478 0.000000 34 H 4.867498 5.024396 5.363133 0.000000 35 Cl 4.743504 4.575012 5.612350 1.877289 0.000000 36 H 7.006047 7.767249 6.546437 4.026724 5.878105 37 O 1.333407 2.519951 2.708702 6.032773 5.618240 38 C 2.391381 3.953539 2.527954 6.921627 6.552099 39 H 3.245595 4.392852 3.607113 7.809688 7.264797 40 H 2.713453 4.448364 2.326139 7.274041 7.164609 41 H 2.715895 4.441557 2.330025 6.627609 6.203265 36 37 38 39 40 36 H 0.000000 37 O 8.309137 0.000000 38 C 8.878827 1.434233 0.000000 39 H 9.939449 2.016413 1.084384 0.000000 40 H 8.743613 2.084547 1.089401 1.779395 0.000000 41 H 8.632530 2.083952 1.089350 1.779422 1.786930 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4112343 0.1590631 0.1222655 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1914.8901081956 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1914.7981349485 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53989 LenP2D= 109554. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.99D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001159 -0.001663 -0.000068 Rot= 1.000000 0.000246 -0.000066 0.000091 Ang= 0.03 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26641200. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 2956. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2949 1978. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 2979. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2973 1943. Error on total polarization charges = 0.01950 SCF Done: E(RB3LYP) = -1383.68426982 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.49419487D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.42336 -19.19186 -19.17814 -19.14506 -10.27606 Alpha occ. eigenvalues -- -10.26804 -10.24787 -10.24523 -10.23492 -10.22755 Alpha occ. eigenvalues -- -10.21343 -10.21064 -10.21040 -10.20822 -10.19988 Alpha occ. eigenvalues -- -10.19532 -10.19253 -10.19251 -10.18275 -10.18241 Alpha occ. eigenvalues -- -10.18027 -10.17728 -9.35641 -7.11290 -7.11190 Alpha occ. eigenvalues -- -7.11184 -1.10374 -1.07641 -1.05932 -0.89705 Alpha occ. eigenvalues -- -0.86779 -0.84840 -0.79599 -0.79202 -0.78592 Alpha occ. eigenvalues -- -0.75123 -0.74703 -0.72814 -0.71766 -0.68682 Alpha occ. eigenvalues -- -0.65060 -0.64380 -0.62779 -0.61408 -0.60856 Alpha occ. eigenvalues -- -0.57836 -0.56416 -0.55446 -0.53809 -0.52336 Alpha occ. eigenvalues -- -0.50709 -0.49908 -0.49594 -0.49333 -0.47809 Alpha occ. eigenvalues -- -0.47222 -0.47081 -0.45827 -0.45195 -0.44292 Alpha occ. eigenvalues -- -0.43909 -0.43250 -0.42251 -0.41689 -0.41247 Alpha occ. eigenvalues -- -0.40796 -0.39252 -0.38707 -0.37665 -0.37149 Alpha occ. eigenvalues -- -0.36358 -0.36235 -0.35336 -0.35185 -0.34679 Alpha occ. eigenvalues -- -0.33836 -0.29163 -0.28154 -0.27261 -0.26397 Alpha occ. eigenvalues -- -0.26050 -0.25590 -0.25439 -0.24045 Alpha virt. eigenvalues -- -0.11169 -0.03696 -0.02512 -0.01002 0.00515 Alpha virt. eigenvalues -- 0.03054 0.04336 0.04539 0.05399 0.05845 Alpha virt. eigenvalues -- 0.06263 0.07261 0.07570 0.08591 0.09073 Alpha virt. eigenvalues -- 0.09392 0.09818 0.09974 0.10594 0.11291 Alpha virt. eigenvalues -- 0.11578 0.11898 0.12305 0.12384 0.12820 Alpha virt. eigenvalues -- 0.13421 0.13823 0.14190 0.14735 0.15177 Alpha virt. eigenvalues -- 0.15975 0.16905 0.17369 0.17669 0.18154 Alpha virt. eigenvalues -- 0.19017 0.19142 0.19504 0.19904 0.20561 Alpha virt. eigenvalues -- 0.20806 0.21278 0.21977 0.22100 0.22334 Alpha virt. eigenvalues -- 0.22815 0.23056 0.23936 0.24373 0.24483 Alpha virt. eigenvalues -- 0.24858 0.25413 0.25767 0.26911 0.27182 Alpha virt. eigenvalues -- 0.27887 0.28346 0.28771 0.29261 0.29847 Alpha virt. eigenvalues -- 0.30116 0.30975 0.31282 0.31669 0.32279 Alpha virt. eigenvalues -- 0.32632 0.32841 0.33013 0.33423 0.34092 Alpha virt. eigenvalues -- 0.34591 0.34875 0.35690 0.35927 0.36208 Alpha virt. eigenvalues -- 0.36604 0.36947 0.37082 0.37601 0.38228 Alpha virt. eigenvalues -- 0.38335 0.38983 0.39159 0.39747 0.39784 Alpha virt. eigenvalues -- 0.40454 0.40958 0.41117 0.41506 0.41719 Alpha virt. eigenvalues -- 0.42050 0.42292 0.42813 0.43347 0.43594 Alpha virt. eigenvalues -- 0.43796 0.43871 0.44391 0.44615 0.44877 Alpha virt. eigenvalues -- 0.45558 0.45770 0.46223 0.46380 0.46693 Alpha virt. eigenvalues -- 0.46850 0.47351 0.47847 0.48816 0.49305 Alpha virt. eigenvalues -- 0.49737 0.49845 0.50275 0.50344 0.51060 Alpha virt. eigenvalues -- 0.51647 0.52337 0.52664 0.53121 0.53641 Alpha virt. eigenvalues -- 0.54893 0.55161 0.57013 0.57665 0.58614 Alpha virt. eigenvalues -- 0.58977 0.59141 0.59825 0.60954 0.61082 Alpha virt. eigenvalues -- 0.61559 0.61793 0.62421 0.62545 0.63561 Alpha virt. eigenvalues -- 0.63904 0.64344 0.64561 0.65969 0.66026 Alpha virt. eigenvalues -- 0.66336 0.66921 0.67489 0.68088 0.68503 Alpha virt. eigenvalues -- 0.68976 0.69609 0.70518 0.71104 0.71894 Alpha virt. eigenvalues -- 0.72150 0.72457 0.72804 0.73513 0.74186 Alpha virt. eigenvalues -- 0.75076 0.75260 0.75852 0.76644 0.77029 Alpha virt. eigenvalues -- 0.77576 0.78241 0.79120 0.80017 0.80169 Alpha virt. eigenvalues -- 0.80879 0.81353 0.82308 0.82623 0.82976 Alpha virt. eigenvalues -- 0.83844 0.84789 0.85175 0.85744 0.86057 Alpha virt. eigenvalues -- 0.86603 0.87069 0.87629 0.88293 0.88761 Alpha virt. eigenvalues -- 0.89274 0.89899 0.91458 0.91607 0.92554 Alpha virt. eigenvalues -- 0.93187 0.93450 0.94444 0.94681 0.95371 Alpha virt. eigenvalues -- 0.96066 0.96324 0.96940 0.97514 0.98250 Alpha virt. eigenvalues -- 0.98600 0.98722 0.99267 1.00192 1.00593 Alpha virt. eigenvalues -- 1.01069 1.02059 1.02634 1.03150 1.03728 Alpha virt. eigenvalues -- 1.04232 1.05209 1.05631 1.05732 1.06086 Alpha virt. eigenvalues -- 1.07050 1.07761 1.08473 1.08884 1.09489 Alpha virt. eigenvalues -- 1.10124 1.10903 1.11935 1.13357 1.13909 Alpha virt. eigenvalues -- 1.14050 1.14963 1.15198 1.16010 1.16669 Alpha virt. eigenvalues -- 1.17155 1.17740 1.18112 1.18973 1.19225 Alpha virt. eigenvalues -- 1.20784 1.21215 1.21872 1.21946 1.22746 Alpha virt. eigenvalues -- 1.23326 1.23849 1.24243 1.25358 1.25683 Alpha virt. eigenvalues -- 1.25871 1.27068 1.28200 1.28596 1.29307 Alpha virt. eigenvalues -- 1.29529 1.30058 1.30392 1.31118 1.31821 Alpha virt. eigenvalues -- 1.32192 1.32801 1.33277 1.34050 1.34780 Alpha virt. eigenvalues -- 1.35500 1.36073 1.36361 1.37002 1.37823 Alpha virt. eigenvalues -- 1.38476 1.38564 1.39195 1.39919 1.40314 Alpha virt. eigenvalues -- 1.40706 1.41044 1.41370 1.41965 1.42182 Alpha virt. eigenvalues -- 1.43671 1.43872 1.44589 1.45705 1.46046 Alpha virt. eigenvalues -- 1.46590 1.47146 1.47592 1.48189 1.49232 Alpha virt. eigenvalues -- 1.49347 1.50320 1.51438 1.51623 1.52441 Alpha virt. eigenvalues -- 1.52703 1.52865 1.53506 1.54463 1.55280 Alpha virt. eigenvalues -- 1.56039 1.56427 1.56977 1.57471 1.58235 Alpha virt. eigenvalues -- 1.58572 1.59181 1.60242 1.61042 1.61929 Alpha virt. eigenvalues -- 1.62710 1.63173 1.63869 1.65125 1.65923 Alpha virt. eigenvalues -- 1.66632 1.67389 1.67614 1.68496 1.69011 Alpha virt. eigenvalues -- 1.69740 1.70395 1.71381 1.72403 1.72847 Alpha virt. eigenvalues -- 1.74578 1.75687 1.76131 1.76518 1.78714 Alpha virt. eigenvalues -- 1.79624 1.79959 1.81245 1.81626 1.82540 Alpha virt. eigenvalues -- 1.83466 1.84512 1.85497 1.85961 1.86479 Alpha virt. eigenvalues -- 1.88575 1.89633 1.89822 1.90911 1.91862 Alpha virt. eigenvalues -- 1.92323 1.92436 1.93042 1.93340 1.95885 Alpha virt. eigenvalues -- 1.96753 1.97450 1.98159 1.99220 1.99841 Alpha virt. eigenvalues -- 2.00438 2.01026 2.02371 2.02794 2.03752 Alpha virt. eigenvalues -- 2.04919 2.06376 2.06609 2.07969 2.08960 Alpha virt. eigenvalues -- 2.10082 2.10828 2.12578 2.13892 2.14320 Alpha virt. eigenvalues -- 2.15088 2.16063 2.16393 2.16850 2.17091 Alpha virt. eigenvalues -- 2.18043 2.18268 2.18894 2.19074 2.20630 Alpha virt. eigenvalues -- 2.21036 2.21158 2.22286 2.24452 2.25274 Alpha virt. eigenvalues -- 2.25834 2.26319 2.27778 2.28249 2.28475 Alpha virt. eigenvalues -- 2.29230 2.29920 2.31229 2.31988 2.33054 Alpha virt. eigenvalues -- 2.34385 2.35089 2.36154 2.37002 2.37329 Alpha virt. eigenvalues -- 2.39160 2.40061 2.40683 2.41618 2.43014 Alpha virt. eigenvalues -- 2.44010 2.45247 2.45496 2.47663 2.49116 Alpha virt. eigenvalues -- 2.49861 2.51827 2.53588 2.54506 2.54736 Alpha virt. eigenvalues -- 2.55349 2.57261 2.57599 2.58754 2.60026 Alpha virt. eigenvalues -- 2.61970 2.62618 2.63758 2.64608 2.64814 Alpha virt. eigenvalues -- 2.66194 2.67025 2.68205 2.68309 2.69369 Alpha virt. eigenvalues -- 2.69845 2.70808 2.70995 2.71850 2.72421 Alpha virt. eigenvalues -- 2.72768 2.73004 2.74072 2.74764 2.75276 Alpha virt. eigenvalues -- 2.76578 2.77201 2.77479 2.78032 2.78186 Alpha virt. eigenvalues -- 2.78808 2.79506 2.80529 2.80737 2.81351 Alpha virt. eigenvalues -- 2.82064 2.82283 2.83646 2.84294 2.84806 Alpha virt. eigenvalues -- 2.85101 2.86145 2.86729 2.86978 2.87171 Alpha virt. eigenvalues -- 2.87934 2.88457 2.89676 2.90367 2.90876 Alpha virt. eigenvalues -- 2.92398 2.93142 2.93859 2.94533 2.94838 Alpha virt. eigenvalues -- 2.95216 2.96240 2.96484 2.97274 2.98096 Alpha virt. eigenvalues -- 2.98478 2.99455 2.99827 3.00011 3.00835 Alpha virt. eigenvalues -- 3.01244 3.02093 3.02707 3.03034 3.03522 Alpha virt. eigenvalues -- 3.03679 3.04309 3.04757 3.05488 3.05701 Alpha virt. eigenvalues -- 3.06141 3.06703 3.07227 3.07393 3.08289 Alpha virt. eigenvalues -- 3.09478 3.10163 3.10538 3.11719 3.11844 Alpha virt. eigenvalues -- 3.12577 3.13373 3.13621 3.14103 3.14488 Alpha virt. eigenvalues -- 3.14884 3.16382 3.16998 3.17117 3.17867 Alpha virt. eigenvalues -- 3.18253 3.18988 3.19360 3.20021 3.20411 Alpha virt. eigenvalues -- 3.21065 3.21414 3.22335 3.22582 3.22922 Alpha virt. eigenvalues -- 3.23682 3.24808 3.25892 3.26272 3.26512 Alpha virt. eigenvalues -- 3.27223 3.27659 3.28273 3.29211 3.29365 Alpha virt. eigenvalues -- 3.29719 3.30086 3.30597 3.30813 3.31752 Alpha virt. eigenvalues -- 3.32941 3.33676 3.34396 3.35021 3.35538 Alpha virt. eigenvalues -- 3.36059 3.36179 3.37469 3.38204 3.38493 Alpha virt. eigenvalues -- 3.38761 3.39520 3.39956 3.40266 3.41182 Alpha virt. eigenvalues -- 3.42068 3.42728 3.44306 3.44435 3.45188 Alpha virt. eigenvalues -- 3.45966 3.46559 3.46770 3.47314 3.47903 Alpha virt. eigenvalues -- 3.48314 3.49127 3.49663 3.50658 3.51542 Alpha virt. eigenvalues -- 3.51597 3.51887 3.52839 3.53687 3.54468 Alpha virt. eigenvalues -- 3.55373 3.55616 3.56450 3.57001 3.58154 Alpha virt. eigenvalues -- 3.58565 3.59393 3.59992 3.60681 3.61186 Alpha virt. eigenvalues -- 3.61779 3.62478 3.63434 3.64301 3.64660 Alpha virt. eigenvalues -- 3.65975 3.66785 3.67630 3.68206 3.68891 Alpha virt. eigenvalues -- 3.69315 3.69727 3.69882 3.71836 3.72199 Alpha virt. eigenvalues -- 3.73796 3.74485 3.74713 3.74996 3.75954 Alpha virt. eigenvalues -- 3.76284 3.77124 3.77732 3.78653 3.79265 Alpha virt. eigenvalues -- 3.79357 3.79922 3.80471 3.81194 3.81529 Alpha virt. eigenvalues -- 3.82340 3.83374 3.83591 3.84519 3.85214 Alpha virt. eigenvalues -- 3.85984 3.86215 3.86935 3.87627 3.87695 Alpha virt. eigenvalues -- 3.88031 3.88989 3.90271 3.90427 3.91320 Alpha virt. eigenvalues -- 3.91612 3.93318 3.94227 3.95068 3.95437 Alpha virt. eigenvalues -- 3.95796 3.96572 3.97171 3.97792 3.98434 Alpha virt. eigenvalues -- 3.99395 3.99851 4.01013 4.01369 4.01713 Alpha virt. eigenvalues -- 4.02880 4.04392 4.04594 4.06142 4.06312 Alpha virt. eigenvalues -- 4.07022 4.07688 4.08164 4.08612 4.09465 Alpha virt. eigenvalues -- 4.10302 4.10951 4.11395 4.12007 4.12532 Alpha virt. eigenvalues -- 4.12892 4.15065 4.15562 4.16237 4.17903 Alpha virt. eigenvalues -- 4.18155 4.18695 4.19248 4.19514 4.20561 Alpha virt. eigenvalues -- 4.20953 4.21556 4.21793 4.22277 4.23043 Alpha virt. eigenvalues -- 4.23289 4.24135 4.24599 4.25334 4.25783 Alpha virt. eigenvalues -- 4.26560 4.27224 4.27634 4.29188 4.29626 Alpha virt. eigenvalues -- 4.29928 4.30576 4.30952 4.32029 4.32858 Alpha virt. eigenvalues -- 4.33423 4.34457 4.35521 4.36575 4.37097 Alpha virt. eigenvalues -- 4.38051 4.38905 4.39698 4.40434 4.40711 Alpha virt. eigenvalues -- 4.42763 4.43779 4.45235 4.46558 4.47859 Alpha virt. eigenvalues -- 4.48727 4.50501 4.50562 4.50923 4.52762 Alpha virt. eigenvalues -- 4.53298 4.54131 4.55453 4.56304 4.56337 Alpha virt. eigenvalues -- 4.56605 4.57733 4.58971 4.60018 4.62612 Alpha virt. eigenvalues -- 4.63336 4.63961 4.65518 4.66776 4.67206 Alpha virt. eigenvalues -- 4.68021 4.68234 4.69524 4.70337 4.71605 Alpha virt. eigenvalues -- 4.72113 4.72302 4.73123 4.73542 4.74525 Alpha virt. eigenvalues -- 4.75627 4.76018 4.77163 4.77823 4.78645 Alpha virt. eigenvalues -- 4.80128 4.80368 4.81321 4.82933 4.83653 Alpha virt. eigenvalues -- 4.85169 4.86304 4.88243 4.90666 4.91059 Alpha virt. eigenvalues -- 4.92078 4.93581 4.95334 4.95923 4.96681 Alpha virt. eigenvalues -- 4.96707 4.98221 4.99747 5.00150 5.01014 Alpha virt. eigenvalues -- 5.02342 5.03140 5.03806 5.05750 5.07605 Alpha virt. eigenvalues -- 5.08519 5.11141 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0.002009 -0.026866 0.000024 26 C 0.194442 -0.006991 -0.031412 0.002155 0.010925 0.000382 27 C 0.266130 0.437678 0.004811 0.000136 0.026516 0.000001 28 H 0.013190 -0.006726 0.000017 -0.000112 0.001899 -0.000001 29 C 0.119685 0.019261 0.439598 -0.000384 0.000498 0.000000 30 H 0.001189 0.000058 -0.002480 0.000238 0.000232 0.000073 31 C 4.987930 -0.072726 -0.043094 0.000098 -0.006218 0.000002 32 H -0.072726 0.493567 0.000012 0.000008 0.000409 0.000000 33 H -0.043094 0.000012 0.477839 -0.000004 0.000001 -0.000000 34 H 0.000098 0.000008 -0.000004 0.367363 0.110550 0.000027 35 Cl -0.006218 0.000409 0.000001 0.110550 17.713097 -0.000002 36 H 0.000002 0.000000 -0.000000 0.000027 -0.000002 0.615775 37 O 0.399454 0.011085 -0.008857 -0.000000 -0.000027 -0.000000 38 C -0.060002 -0.000436 0.003457 -0.000000 -0.000025 0.000000 39 H 0.003590 -0.000230 -0.000583 -0.000000 0.000000 0.000000 40 H -0.009254 0.000189 0.002026 0.000000 0.000001 0.000000 41 H -0.007792 0.000131 0.001385 -0.000000 0.000002 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 4 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 11 C -0.000004 0.000003 -0.000000 0.000001 0.000000 12 C 0.000062 0.000037 -0.000001 -0.000003 0.000000 13 O -0.000000 0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 0.000000 0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 0.000000 -0.000000 24 C -0.002183 0.000965 -0.000080 0.000424 0.000128 25 C 0.001690 -0.000467 0.000123 -0.000506 -0.000072 26 C 0.015198 -0.005799 0.000546 -0.002669 -0.001859 27 C -0.052671 0.001301 -0.001144 0.003212 0.001510 28 H -0.000139 0.000023 0.000000 -0.000003 -0.000001 29 C -0.089368 -0.008691 -0.001112 0.005955 0.004811 30 H -0.000066 -0.000102 0.000002 -0.000030 0.000004 31 C 0.399454 -0.060002 0.003590 -0.009254 -0.007792 32 H 0.011085 -0.000436 -0.000230 0.000189 0.000131 33 H -0.008857 0.003457 -0.000583 0.002026 0.001385 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000027 -0.000025 0.000000 0.000001 0.000002 36 H -0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.852528 0.237407 -0.027838 -0.039573 -0.038907 38 C 0.237407 4.758399 0.404563 0.409097 0.410210 39 H -0.027838 0.404563 0.524281 -0.019670 -0.019489 40 H -0.039573 0.409097 -0.019670 0.554989 -0.035618 41 H -0.038907 0.410210 -0.019489 -0.035618 0.553032 Mulliken charges: 1 1 C -0.203797 2 C -0.021928 3 C 0.172039 4 C -0.176362 5 C -0.140006 6 C -0.165215 7 C 0.143545 8 O -0.346976 9 C 0.017381 10 C -0.196610 11 C 0.087648 12 C 0.111840 13 O -0.323591 14 H 0.143205 15 H 0.114669 16 H 0.152082 17 H 0.103846 18 H 0.099688 19 H 0.102654 20 H 0.086436 21 H 0.148071 22 H 0.085293 23 H 0.200013 24 C -0.018604 25 C -0.089395 26 C -0.160528 27 C -0.191514 28 H 0.145393 29 C -0.174149 30 H 0.154533 31 C 0.293559 32 H 0.146256 33 H 0.148382 34 H 0.245400 35 Cl -0.789300 36 H 0.102776 37 O -0.257792 38 C -0.149941 39 H 0.137042 40 H 0.131432 41 H 0.132524 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.060591 2 C -0.021928 3 C 0.172039 4 C -0.061694 5 C 0.012076 6 C -0.017144 7 C 0.246322 8 O -0.346976 9 C 0.205328 10 C 0.006924 11 C 0.174084 12 C 0.311854 13 O -0.078191 24 C -0.018604 25 C 0.055999 26 C -0.005995 27 C -0.045259 29 C -0.025767 31 C 0.293559 35 Cl -0.789300 37 O -0.257792 38 C 0.251057 Electronic spatial extent (au): = 8677.7598 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9750 Y= 14.2878 Z= 1.3709 Tot= 14.8936 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.2622 YY= -168.6122 ZZ= -133.2111 XY= -15.8986 XZ= 7.9363 YZ= -12.6285 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 32.4329 YY= -33.9170 ZZ= 1.4841 XY= -15.8986 XZ= 7.9363 YZ= -12.6285 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -259.8660 YYY= 357.4415 ZZZ= 12.2055 XYY= 52.6108 XXY= 63.0300 XXZ= -28.7470 XZZ= -25.6607 YZZ= 69.3004 YYZ= 35.2566 XYZ= 9.0101 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6321.2961 YYYY= -3614.6508 ZZZZ= -518.1707 XXXY= -174.6489 XXXZ= 372.1574 YYYX= -129.5071 YYYZ= -116.4178 ZZZX= -19.5914 ZZZY= -34.5229 XXYY= -1840.5507 XXZZ= -1405.8066 YYZZ= -630.7505 XXYZ= -66.8260 YYXZ= 6.8798 ZZXY= 41.6344 N-N= 1.914798134948D+03 E-N=-7.075126365355D+03 KE= 1.378352250863D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 554.975 5.203 360.051 14.651 -29.482 287.620 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53989 LenP2D= 109554. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068335 -0.000001713 0.000070796 2 6 -0.000062671 -0.000085811 0.000003324 3 6 0.000159075 -0.000057409 -0.000083857 4 6 0.000077320 -0.000057299 -0.000077168 5 6 0.000040135 0.000010706 0.000027887 6 6 -0.000017651 0.000021104 0.000086749 7 6 -0.000064670 -0.000041157 -0.000006611 8 8 -0.000004800 -0.000056651 -0.000064862 9 6 0.000063497 -0.000013920 -0.000053059 10 6 0.000080965 0.000078674 -0.000017489 11 6 -0.000047666 0.000117035 0.000074434 12 6 0.000135814 0.000070725 0.000208345 13 8 0.000114638 -0.000200710 -0.000354344 14 1 -0.000115147 0.000023241 0.000122376 15 1 0.000157643 -0.000087909 -0.000127850 16 1 0.000076485 0.000014669 0.000058266 17 1 0.000082704 0.000101418 0.000015165 18 1 0.000087405 0.000100034 0.000009520 19 1 0.000132675 -0.000020463 -0.000099935 20 1 -0.000048274 0.000064412 0.000046105 21 1 -0.000027831 0.000077268 0.000132822 22 1 0.000061179 -0.000029697 -0.000069238 23 1 -0.000115216 0.000084386 -0.000039590 24 6 -0.000206093 0.000115442 0.000101096 25 6 -0.000028508 0.000031469 0.000007714 26 6 -0.000053197 0.000118745 0.000074128 27 6 -0.000025419 -0.000042512 -0.000006072 28 1 -0.000026264 -0.000004620 0.000012429 29 6 -0.000038953 0.000044825 0.000028071 30 1 -0.000056854 0.000162684 0.000094170 31 6 -0.000005339 -0.000003863 -0.000006572 32 1 -0.000021299 -0.000084762 -0.000046971 33 1 -0.000038293 0.000033554 0.000016033 34 1 0.000115432 -0.000183509 -0.000227276 35 17 -0.000096720 -0.000117756 0.000095360 36 1 -0.000113868 -0.000070533 0.000004591 37 8 -0.000011796 -0.000039399 -0.000032798 38 6 -0.000022491 -0.000018491 -0.000000173 39 1 -0.000011733 -0.000031822 0.000012796 40 1 -0.000022187 -0.000019750 0.000025404 41 1 -0.000033692 -0.000000636 -0.000013718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354344 RMS 0.000085734 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 40 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09949 NET REACTION COORDINATE UP TO THIS POINT = 0.29887 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.268123 -0.417924 0.192799 2 6 0 2.963419 -0.304429 -0.279917 3 6 0 2.197384 -1.467086 -0.394496 4 6 0 2.700887 -2.709567 -0.022800 5 6 0 4.008036 -2.799314 0.435482 6 6 0 4.793703 -1.656173 0.542858 7 6 0 2.388451 1.014785 -0.721940 8 8 0 3.122772 2.083671 -0.132370 9 6 0 2.247669 3.198043 0.011795 10 6 0 0.925371 2.586316 0.451023 11 6 0 0.872316 1.297577 -0.411685 12 6 0 0.133752 0.258227 0.321286 13 8 0 0.920645 -1.309185 -0.853684 14 1 0 4.870396 0.473730 0.282087 15 1 0 2.066718 -3.580915 -0.100326 16 1 0 4.409366 -3.764603 0.712235 17 1 0 0.062873 3.222797 0.271719 18 1 0 0.962734 2.339768 1.511922 19 1 0 2.681804 3.872046 0.746226 20 1 0 0.374621 1.521904 -1.350116 21 1 0 5.812064 -1.727969 0.898490 22 1 0 2.135715 3.726829 -0.940950 23 1 0 0.644977 -0.165036 1.177595 24 6 0 -1.261929 0.086952 0.293194 25 6 0 -1.878397 -0.661376 1.326440 26 6 0 -2.081790 0.625905 -0.721834 27 6 0 -3.235901 -0.824205 1.366684 28 1 0 -1.259344 -1.096689 2.098087 29 6 0 -3.443421 0.448437 -0.704852 30 1 0 -1.640243 1.177602 -1.537923 31 6 0 -4.035456 -0.272246 0.349248 32 1 0 -3.715131 -1.379159 2.159611 33 1 0 -4.046264 0.862691 -1.496328 34 1 0 0.344529 -2.143002 -0.726957 35 17 0 -0.806009 -3.629328 -0.550314 36 1 0 2.484077 1.079013 -1.812499 37 8 0 -5.345880 -0.483951 0.460699 38 6 0 -6.234935 0.038846 -0.536746 39 1 0 -7.229638 -0.256576 -0.222071 40 1 0 -6.166871 1.125159 -0.579660 41 1 0 -6.011196 -0.391565 -1.512011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392335 0.000000 3 C 2.394498 1.397036 0.000000 4 C 2.784662 2.433048 1.391198 0.000000 5 C 2.407812 2.797762 2.396280 1.388062 0.000000 6 C 1.389978 2.419527 2.766814 2.410288 1.391249 7 C 2.534279 1.505422 2.510659 3.802263 4.302328 8 O 2.770477 2.397954 3.678713 4.813016 4.994966 9 C 4.146109 3.586740 4.683058 5.925071 6.264718 10 C 4.501791 3.611691 4.331626 5.605652 6.205487 11 C 3.852252 2.637516 3.065853 4.421776 5.228283 12 C 4.191267 2.947040 2.783456 3.939083 4.936767 13 O 3.618713 2.347694 1.365960 2.412612 3.662569 14 H 1.079700 2.134934 3.371873 3.864338 3.388217 15 H 3.864793 3.401718 2.138196 1.080476 2.160256 16 H 3.389695 3.879167 3.375842 2.138289 1.081408 17 H 5.562842 4.599868 5.195669 6.499138 7.201177 18 H 4.502282 3.768979 4.432936 5.556287 6.069822 19 H 4.607226 4.309898 5.481081 6.626417 6.809001 20 H 4.615504 3.344053 3.629013 5.007856 5.921401 21 H 2.144288 3.395570 3.847829 3.389947 2.148645 22 H 4.797033 4.168105 5.222946 6.526072 6.927531 23 H 3.763106 2.742069 2.564521 3.484587 4.335933 24 C 5.553959 4.281962 3.854192 4.860481 6.010267 25 C 6.254928 5.113802 4.496975 5.194745 6.325716 26 C 6.499810 5.149266 4.774839 5.872649 7.082194 27 C 7.606146 6.435295 5.747663 6.382061 7.565898 28 H 5.885894 4.910631 4.277748 4.773151 5.780007 29 C 7.811803 6.464903 5.965251 6.941952 8.208072 30 H 6.360023 4.997268 4.798872 6.020887 7.184235 31 C 8.306331 7.027171 6.389764 7.173372 8.431564 32 H 8.277963 7.190922 6.441197 6.906387 8.039699 33 H 8.580335 7.209540 6.754630 7.775368 9.056153 34 H 4.383656 3.230910 2.000116 2.523738 3.899140 35 Cl 6.050798 5.033553 3.704044 3.663680 4.983547 36 H 3.073249 2.119549 2.928403 4.195636 4.734690 37 O 9.617962 8.344171 7.654982 8.362870 9.636249 38 C 10.538269 9.208339 8.566917 9.363056 10.673276 39 H 11.506375 10.193333 9.505987 10.230943 11.540502 40 H 10.576715 9.246391 8.758697 9.677414 10.952659 41 H 10.419763 9.059213 8.353823 9.137355 10.486896 6 7 8 9 10 6 C 0.000000 7 C 3.810376 0.000000 8 O 4.151431 1.424548 0.000000 9 C 5.507063 2.307554 1.424224 0.000000 10 C 5.742050 2.446662 2.328426 1.521710 0.000000 11 C 5.001307 1.573179 2.400107 2.383842 1.551751 12 C 5.042735 2.596992 3.531614 3.634137 2.462416 13 O 4.131744 2.751844 4.108665 4.777568 4.108188 14 H 2.147178 2.731458 2.412028 3.791259 4.478256 15 H 3.399230 4.648695 5.762275 6.782299 6.296141 16 H 2.149856 5.383633 6.047396 7.324070 7.248491 17 H 6.801369 3.357229 3.289966 2.200342 1.086813 18 H 5.619871 2.962834 2.726728 2.153619 1.089811 19 H 5.921376 3.225758 2.040753 1.087264 2.196657 20 H 5.762969 2.169628 3.057911 2.858767 2.163423 21 H 1.081059 4.676496 4.777402 6.144651 6.533992 22 H 6.184117 2.732586 2.080397 1.095386 2.168707 23 H 4.454022 2.835473 3.593349 3.903590 2.859452 24 C 6.306465 3.900851 4.836692 4.698441 3.325058 25 C 6.791211 5.021092 5.888557 5.800675 4.378924 26 C 7.353892 4.487123 5.436912 5.089039 3.776483 27 C 8.114518 6.275154 7.150918 6.934244 5.457680 28 H 6.274643 5.071220 5.855986 5.924228 4.588063 29 C 8.592810 5.859332 6.790921 6.361008 4.999292 30 H 7.331820 4.113722 5.048054 4.647544 3.538751 31 C 8.939060 6.638559 7.551326 7.185711 5.726390 32 H 8.665500 7.161565 8.000081 7.817856 6.338654 33 H 9.415305 6.482928 7.399070 6.880544 5.610723 34 H 4.652374 3.761550 5.092832 5.717907 4.908306 35 Cl 6.036981 5.639310 6.946104 7.500261 6.529517 36 H 4.285245 1.096627 2.059151 2.806106 3.134495 37 O 10.207449 7.966475 8.869188 8.451070 6.982495 38 C 11.210241 8.680411 9.587049 9.068406 7.663895 39 H 12.128673 9.714621 10.614009 10.090016 8.662521 40 H 11.363540 8.557217 9.349667 8.686262 7.314177 41 H 11.071023 8.553133 9.563449 9.133242 7.799823 11 12 13 14 15 11 C 0.000000 12 C 1.470705 0.000000 13 O 2.644410 2.111051 0.000000 14 H 4.140615 4.741707 4.479877 0.000000 15 H 5.032218 4.318926 2.653636 4.944391 0.000000 16 H 6.276909 5.883612 4.544486 4.284979 2.486363 17 H 2.197433 2.965832 4.747754 5.538028 7.102416 18 H 2.189659 2.537250 4.348876 4.501601 6.234790 19 H 3.353044 4.442166 5.701452 4.068650 7.526062 20 H 1.085668 2.109143 2.925689 4.896402 5.519413 21 H 5.938990 6.043292 5.212627 2.472685 4.296355 22 H 2.788829 4.199083 5.181260 4.422325 7.356258 23 H 2.171803 1.083405 2.347586 4.366248 3.914416 24 C 2.552933 1.406431 2.833400 6.144521 4.968702 25 C 3.798026 2.429968 3.606554 6.922814 5.111096 26 C 3.045337 2.476269 3.574433 7.025945 5.940851 27 C 4.953988 3.690403 4.737311 8.280884 6.153807 28 H 4.071295 2.633160 3.675657 6.583144 4.697562 29 C 4.408239 3.726299 4.707065 8.372231 6.852937 30 H 2.756040 2.729279 3.634617 6.796786 6.200945 31 C 5.208607 4.202913 5.204347 8.937293 6.955999 32 H 5.900945 4.568847 5.529490 8.981624 6.586715 33 H 5.055492 4.598002 5.458958 9.100598 7.685245 34 H 3.495073 2.628524 1.021381 5.324372 2.329419 35 Cl 5.206763 4.093400 2.907994 7.053337 2.908159 36 H 2.146584 3.278835 3.011169 3.232364 4.982033 37 O 6.526934 5.531422 6.455846 10.262620 8.053108 38 C 7.218938 6.429970 7.288344 11.143967 9.067004 39 H 8.251848 7.401335 8.242210 12.132533 9.873615 40 H 7.043302 6.423482 7.498934 11.090006 9.495729 41 H 7.172632 6.445431 7.023235 11.062394 8.798721 16 17 18 19 20 16 H 0.000000 17 H 8.240742 0.000000 18 H 7.055645 1.768501 0.000000 19 H 7.829690 2.739614 2.426802 0.000000 20 H 6.962731 2.370774 3.034146 3.903961 0.000000 21 H 2.479947 7.612892 6.359149 6.417311 6.721882 22 H 8.001504 2.453831 3.052278 1.779288 2.851414 23 H 5.229156 3.554838 2.546918 4.542332 3.050931 24 C 6.868309 3.404275 3.392581 5.484998 2.727242 25 C 7.038696 4.468531 4.136822 6.456315 4.123925 26 C 7.966694 3.511492 4.146820 5.948484 2.689146 27 C 8.217321 5.334705 5.259311 7.580170 5.091276 28 H 6.416590 4.872560 4.134061 6.484482 4.627848 29 C 9.023531 4.576556 5.282558 7.165550 4.018226 30 H 8.129352 3.218420 4.174647 5.581887 2.052679 31 C 9.145673 5.386803 5.758154 7.902806 5.055254 32 H 8.590268 6.246235 6.011019 8.396047 6.120492 33 H 9.888745 5.057775 6.026723 7.704035 4.472154 34 H 4.606926 5.465207 5.048761 6.619209 3.717630 35 Cl 5.367725 6.955740 6.558306 8.373558 5.344976 36 H 5.791514 3.847337 3.867268 3.793047 2.204486 37 O 10.295183 6.559749 6.991215 9.137831 6.326661 38 C 11.372217 7.103066 7.829287 9.790183 6.822555 39 H 12.192030 8.095096 8.767137 10.780529 7.890515 40 H 11.723292 6.628321 7.528696 9.359616 6.598646 41 H 11.176438 7.289692 8.077131 9.942146 6.668300 21 22 23 24 25 21 H 0.000000 22 H 6.830366 0.000000 23 H 5.405502 4.675163 0.000000 24 C 7.328145 5.129893 2.117063 0.000000 25 C 7.775858 6.364786 2.576029 1.416908 0.000000 26 C 8.395183 5.239379 3.415944 1.411709 2.427733 27 C 9.105035 7.408869 3.940999 2.424697 1.367826 28 H 7.200164 6.635397 2.311217 2.158391 1.080816 29 C 9.642171 6.475365 4.542571 2.426040 2.794124 30 H 8.361539 4.594866 3.794594 2.164631 3.412204 31 C 9.969677 7.465961 4.754378 2.797252 2.399839 32 H 9.616629 8.361638 4.631306 3.413385 2.140789 33 H 10.470592 6.835831 5.496710 3.399511 3.871749 34 H 5.719115 6.140770 2.762234 2.931571 3.369430 35 Cl 7.036554 7.932174 4.134290 3.837983 3.671644 36 H 5.128753 2.809250 3.724327 4.410293 5.649166 37 O 11.235612 8.698825 6.042021 4.127063 3.578327 38 C 12.260168 9.156003 7.093217 5.042014 4.789696 39 H 13.172192 10.202654 7.998563 5.999755 5.585474 40 H 12.402426 8.708166 7.152190 5.089028 5.021547 41 H 12.140262 9.146553 7.182613 5.103261 5.020918 26 27 28 29 30 26 C 0.000000 27 C 2.792257 0.000000 28 H 3.405246 2.125082 0.000000 29 C 1.373253 2.440070 3.874799 0.000000 30 H 1.079507 3.871705 4.305584 2.115926 0.000000 31 C 2.402229 1.406813 3.383037 1.407486 3.376466 32 H 3.871797 1.079986 2.472744 3.408677 4.951156 33 H 2.124869 3.420401 4.952364 1.077711 2.426898 34 H 3.681561 4.352245 3.412924 4.589619 3.952644 35 Cl 4.445677 4.177078 3.692398 4.858806 4.977740 36 H 4.716142 6.815247 5.834344 6.062981 4.134625 37 O 3.644785 2.321335 4.444802 2.418100 4.526257 38 C 4.198513 3.655422 5.743543 2.826407 4.838421 39 H 5.246797 4.335468 6.460134 3.881438 5.918587 40 H 4.117931 4.022295 6.015875 2.809058 4.627244 41 H 4.135197 4.021980 6.009168 2.819677 4.644156 31 32 33 34 35 31 C 0.000000 32 H 2.145991 0.000000 33 H 2.166645 4.301329 0.000000 34 H 4.882849 5.039501 5.376354 0.000000 35 Cl 4.744317 4.568364 5.618935 1.887884 0.000000 36 H 7.000240 7.762116 6.541568 4.017144 5.881008 37 O 1.332086 2.519334 2.707841 6.045141 5.614800 38 C 2.391542 3.953541 2.527806 6.934406 6.552017 39 H 3.244911 4.391396 3.606988 7.821861 7.262659 40 H 2.712663 4.448173 2.325112 7.287037 7.165533 41 H 2.716996 4.441628 2.331172 6.639207 6.204993 36 37 38 39 40 36 H 0.000000 37 O 8.301718 0.000000 38 C 8.873030 1.434793 0.000000 39 H 9.933253 2.016536 1.084310 0.000000 40 H 8.738474 2.084612 1.089290 1.779476 0.000000 41 H 8.626851 2.083929 1.089244 1.779541 1.787167 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4100811 0.1589404 0.1221197 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1913.5151099935 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1913.4232120789 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53983 LenP2D= 109537. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.02D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001050 -0.001601 -0.000173 Rot= 1.000000 0.000248 -0.000063 0.000081 Ang= 0.03 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26730675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2970. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2969 2948. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 2970. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2981 2896. Error on total polarization charges = 0.01950 SCF Done: E(RB3LYP) = -1383.68435913 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.53713647D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.42252 -19.19337 -19.17474 -19.14506 -10.27781 Alpha occ. eigenvalues -- -10.26689 -10.24788 -10.24437 -10.23557 -10.22763 Alpha occ. eigenvalues -- -10.21464 -10.21155 -10.21084 -10.20921 -10.20091 Alpha occ. eigenvalues -- -10.19622 -10.19287 -10.19180 -10.18221 -10.18185 Alpha occ. eigenvalues -- -10.17943 -10.17659 -9.35553 -7.11200 -7.11104 Alpha occ. eigenvalues -- -7.11097 -1.10533 -1.07437 -1.05931 -0.89794 Alpha occ. eigenvalues -- -0.86699 -0.84878 -0.79634 -0.79188 -0.78704 Alpha occ. eigenvalues -- -0.75042 -0.74734 -0.72828 -0.71660 -0.68707 Alpha occ. eigenvalues -- -0.65122 -0.64321 -0.62772 -0.61399 -0.60866 Alpha occ. eigenvalues -- -0.57833 -0.56480 -0.55372 -0.53868 -0.52363 Alpha occ. eigenvalues -- -0.50722 -0.49846 -0.49578 -0.49428 -0.47765 Alpha occ. eigenvalues -- -0.47240 -0.47049 -0.45898 -0.45174 -0.44279 Alpha occ. eigenvalues -- -0.43857 -0.43191 -0.42208 -0.41729 -0.41293 Alpha occ. eigenvalues -- -0.40817 -0.39249 -0.38752 -0.37695 -0.37115 Alpha occ. eigenvalues -- -0.36402 -0.36211 -0.35360 -0.35164 -0.34654 Alpha occ. eigenvalues -- -0.33828 -0.29263 -0.28177 -0.27276 -0.26342 Alpha occ. eigenvalues -- -0.26007 -0.25515 -0.25371 -0.23948 Alpha virt. eigenvalues -- -0.11442 -0.03756 -0.02452 -0.00926 0.00405 Alpha virt. eigenvalues -- 0.03043 0.04317 0.04543 0.05379 0.05866 Alpha virt. eigenvalues -- 0.06248 0.07245 0.07561 0.08593 0.09074 Alpha virt. eigenvalues -- 0.09382 0.09794 0.09961 0.10579 0.11264 Alpha virt. eigenvalues -- 0.11570 0.11908 0.12307 0.12386 0.12778 Alpha virt. eigenvalues -- 0.13409 0.13801 0.14200 0.14720 0.15185 Alpha virt. eigenvalues -- 0.15948 0.16882 0.17373 0.17651 0.18161 Alpha virt. eigenvalues -- 0.19013 0.19155 0.19512 0.19903 0.20569 Alpha virt. eigenvalues -- 0.20831 0.21293 0.21978 0.22090 0.22335 Alpha virt. eigenvalues -- 0.22803 0.23065 0.23908 0.24387 0.24494 Alpha virt. eigenvalues -- 0.24898 0.25425 0.25746 0.26947 0.27182 Alpha virt. eigenvalues -- 0.27908 0.28328 0.28778 0.29240 0.29900 Alpha virt. eigenvalues -- 0.30138 0.30989 0.31268 0.31697 0.32287 Alpha virt. eigenvalues -- 0.32613 0.32872 0.33026 0.33410 0.34079 Alpha virt. eigenvalues -- 0.34642 0.34876 0.35675 0.35939 0.36229 Alpha virt. eigenvalues -- 0.36593 0.36961 0.37082 0.37606 0.38211 Alpha virt. eigenvalues -- 0.38296 0.38973 0.39147 0.39741 0.39789 Alpha virt. eigenvalues -- 0.40501 0.40961 0.41121 0.41500 0.41741 Alpha virt. eigenvalues -- 0.42049 0.42294 0.42780 0.43334 0.43588 Alpha virt. eigenvalues -- 0.43820 0.43872 0.44360 0.44596 0.44857 Alpha virt. eigenvalues -- 0.45563 0.45771 0.46202 0.46377 0.46685 Alpha virt. eigenvalues -- 0.46854 0.47368 0.47829 0.48827 0.49310 Alpha virt. eigenvalues -- 0.49750 0.49841 0.50281 0.50378 0.51073 Alpha virt. eigenvalues -- 0.51650 0.52306 0.52663 0.53068 0.53558 Alpha virt. eigenvalues -- 0.54867 0.55073 0.57007 0.57606 0.58516 Alpha virt. eigenvalues -- 0.58934 0.59106 0.59799 0.60874 0.61044 Alpha virt. eigenvalues -- 0.61521 0.61774 0.62359 0.62489 0.63534 Alpha virt. eigenvalues -- 0.63896 0.64307 0.64582 0.65925 0.65994 Alpha virt. eigenvalues -- 0.66341 0.66961 0.67488 0.68103 0.68443 Alpha virt. eigenvalues -- 0.68888 0.69605 0.70513 0.71121 0.71898 Alpha virt. eigenvalues -- 0.72058 0.72465 0.72842 0.73446 0.74216 Alpha virt. eigenvalues -- 0.75034 0.75217 0.75814 0.76617 0.76960 Alpha virt. eigenvalues -- 0.77523 0.78190 0.79065 0.79999 0.80119 Alpha virt. eigenvalues -- 0.80800 0.81332 0.82302 0.82556 0.82944 Alpha virt. eigenvalues -- 0.83838 0.84704 0.85135 0.85661 0.86055 Alpha virt. eigenvalues -- 0.86537 0.87065 0.87599 0.88307 0.88728 Alpha virt. eigenvalues -- 0.89176 0.89893 0.91410 0.91581 0.92547 Alpha virt. eigenvalues -- 0.93213 0.93385 0.94385 0.94618 0.95311 Alpha virt. eigenvalues -- 0.96032 0.96273 0.96896 0.97542 0.98181 Alpha virt. eigenvalues -- 0.98550 0.98686 0.99265 1.00109 1.00528 Alpha virt. eigenvalues -- 1.01049 1.01961 1.02568 1.03102 1.03739 Alpha virt. eigenvalues -- 1.04153 1.05118 1.05569 1.05740 1.05983 Alpha virt. eigenvalues -- 1.07039 1.07672 1.08462 1.08854 1.09491 Alpha virt. eigenvalues -- 1.10057 1.10790 1.11927 1.13328 1.13930 Alpha virt. eigenvalues -- 1.14011 1.14978 1.15180 1.16002 1.16630 Alpha virt. eigenvalues -- 1.17102 1.17714 1.18023 1.18875 1.19198 Alpha virt. eigenvalues -- 1.20792 1.21217 1.21830 1.22014 1.22728 Alpha virt. eigenvalues -- 1.23265 1.23764 1.24142 1.25295 1.25620 Alpha virt. eigenvalues -- 1.25793 1.27031 1.28241 1.28588 1.29340 Alpha virt. eigenvalues -- 1.29450 1.30062 1.30329 1.31118 1.31778 Alpha virt. eigenvalues -- 1.32132 1.32747 1.33257 1.34089 1.34756 Alpha virt. eigenvalues -- 1.35482 1.35979 1.36274 1.36955 1.37730 Alpha virt. eigenvalues -- 1.38406 1.38519 1.39235 1.39907 1.40299 Alpha virt. eigenvalues -- 1.40651 1.41093 1.41346 1.41922 1.42172 Alpha virt. eigenvalues -- 1.43675 1.43925 1.44548 1.45679 1.45993 Alpha virt. eigenvalues -- 1.46607 1.47127 1.47635 1.48163 1.49179 Alpha virt. eigenvalues -- 1.49360 1.50211 1.51407 1.51558 1.52436 Alpha virt. eigenvalues -- 1.52615 1.52904 1.53462 1.54449 1.55348 Alpha virt. eigenvalues -- 1.56009 1.56374 1.57026 1.57425 1.58228 Alpha virt. eigenvalues -- 1.58559 1.59108 1.60190 1.61053 1.61927 Alpha virt. eigenvalues -- 1.62636 1.63260 1.63858 1.65108 1.65887 Alpha virt. eigenvalues -- 1.66572 1.67365 1.67545 1.68478 1.69024 Alpha virt. eigenvalues -- 1.69667 1.70350 1.71344 1.72287 1.72815 Alpha virt. eigenvalues -- 1.74578 1.75559 1.76130 1.76453 1.78689 Alpha virt. eigenvalues -- 1.79578 1.79902 1.81289 1.81676 1.82631 Alpha virt. eigenvalues -- 1.83504 1.84426 1.85489 1.85946 1.86399 Alpha virt. eigenvalues -- 1.88535 1.89652 1.89779 1.90936 1.91757 Alpha virt. eigenvalues -- 1.92311 1.92443 1.92953 1.93304 1.95870 Alpha virt. eigenvalues -- 1.96819 1.97385 1.98117 1.99260 1.99750 Alpha virt. eigenvalues -- 2.00532 2.00932 2.02354 2.02632 2.03746 Alpha virt. eigenvalues -- 2.04900 2.06305 2.06664 2.07899 2.08848 Alpha virt. eigenvalues -- 2.09937 2.10763 2.12451 2.13968 2.14345 Alpha virt. eigenvalues -- 2.15002 2.16122 2.16437 2.16850 2.17200 Alpha virt. eigenvalues -- 2.17817 2.18247 2.18842 2.19119 2.20602 Alpha virt. eigenvalues -- 2.20969 2.21059 2.22208 2.24551 2.25221 Alpha virt. eigenvalues -- 2.25834 2.26460 2.27468 2.28261 2.28363 Alpha virt. eigenvalues -- 2.28888 2.29808 2.31249 2.31950 2.32910 Alpha virt. eigenvalues -- 2.34297 2.35067 2.36097 2.37015 2.37202 Alpha virt. eigenvalues -- 2.39128 2.40025 2.40599 2.41668 2.42886 Alpha virt. eigenvalues -- 2.44011 2.45138 2.45566 2.47591 2.49119 Alpha virt. eigenvalues -- 2.49747 2.51751 2.53410 2.54425 2.54610 Alpha virt. eigenvalues -- 2.55259 2.57256 2.57497 2.58735 2.59945 Alpha virt. eigenvalues -- 2.61917 2.62542 2.63652 2.64536 2.64644 Alpha virt. eigenvalues -- 2.66241 2.66980 2.68143 2.68291 2.69269 Alpha virt. eigenvalues -- 2.69731 2.70729 2.70991 2.71887 2.72426 Alpha virt. eigenvalues -- 2.72736 2.72957 2.74052 2.74720 2.75181 Alpha virt. eigenvalues -- 2.76535 2.77090 2.77434 2.78023 2.78113 Alpha virt. eigenvalues -- 2.78758 2.79517 2.80528 2.80661 2.81336 Alpha virt. eigenvalues -- 2.81829 2.82253 2.83598 2.84166 2.84692 Alpha virt. eigenvalues -- 2.85169 2.86087 2.86581 2.86848 2.87160 Alpha virt. eigenvalues -- 2.87833 2.88300 2.89524 2.90337 2.90924 Alpha virt. eigenvalues -- 2.92199 2.93087 2.93902 2.94424 2.94917 Alpha virt. eigenvalues -- 2.95168 2.96234 2.96336 2.97167 2.97962 Alpha virt. eigenvalues -- 2.98393 2.99294 2.99542 2.99942 3.00843 Alpha virt. eigenvalues -- 3.01114 3.02046 3.02747 3.02997 3.03407 Alpha virt. eigenvalues -- 3.03618 3.04200 3.04763 3.05404 3.05630 Alpha virt. eigenvalues -- 3.06086 3.06610 3.07190 3.07357 3.08312 Alpha virt. eigenvalues -- 3.09339 3.09913 3.10559 3.11643 3.11797 Alpha virt. eigenvalues -- 3.12628 3.13343 3.13548 3.14097 3.14431 Alpha virt. eigenvalues -- 3.14759 3.16164 3.16877 3.17009 3.17794 Alpha virt. eigenvalues -- 3.18263 3.18884 3.19277 3.20024 3.20351 Alpha virt. eigenvalues -- 3.21043 3.21333 3.22380 3.22528 3.22853 Alpha virt. eigenvalues -- 3.23570 3.24652 3.25835 3.26154 3.26526 Alpha virt. eigenvalues -- 3.27021 3.27586 3.28221 3.29130 3.29339 Alpha virt. eigenvalues -- 3.29688 3.30121 3.30551 3.30705 3.31625 Alpha virt. eigenvalues -- 3.32812 3.33695 3.34375 3.34977 3.35573 Alpha virt. eigenvalues -- 3.36046 3.36123 3.37454 3.38031 3.38443 Alpha virt. eigenvalues -- 3.38793 3.39456 3.39930 3.40210 3.41088 Alpha virt. eigenvalues -- 3.42091 3.42670 3.44309 3.44342 3.45193 Alpha virt. eigenvalues -- 3.45911 3.46437 3.46713 3.47260 3.47837 Alpha virt. eigenvalues -- 3.48185 3.49065 3.49574 3.50461 3.51485 Alpha virt. eigenvalues -- 3.51549 3.51910 3.52740 3.53663 3.54445 Alpha virt. eigenvalues -- 3.55154 3.55530 3.56473 3.56924 3.58112 Alpha virt. eigenvalues -- 3.58513 3.59288 3.59882 3.60621 3.61082 Alpha virt. eigenvalues -- 3.61766 3.62486 3.63355 3.64193 3.64601 Alpha virt. eigenvalues -- 3.65926 3.66817 3.67632 3.68224 3.68760 Alpha virt. eigenvalues -- 3.69088 3.69548 3.69761 3.71682 3.72122 Alpha virt. eigenvalues -- 3.73744 3.74376 3.74662 3.74949 3.75797 Alpha virt. eigenvalues -- 3.76307 3.77147 3.77678 3.78722 3.79117 Alpha virt. eigenvalues -- 3.79264 3.79955 3.80482 3.81139 3.81487 Alpha virt. eigenvalues -- 3.82212 3.83405 3.83471 3.84458 3.85189 Alpha virt. eigenvalues -- 3.85909 3.86159 3.86803 3.87575 3.87742 Alpha virt. eigenvalues -- 3.88055 3.88976 3.89992 3.90385 3.91320 Alpha virt. eigenvalues -- 3.91490 3.93224 3.94129 3.95045 3.95494 Alpha virt. eigenvalues -- 3.95645 3.96390 3.97054 3.97671 3.98365 Alpha virt. eigenvalues -- 3.99213 3.99614 4.00967 4.01317 4.01592 Alpha virt. eigenvalues -- 4.02918 4.04312 4.04505 4.06043 4.06192 Alpha virt. eigenvalues -- 4.06991 4.07683 4.07997 4.08532 4.09400 Alpha virt. eigenvalues -- 4.10254 4.10871 4.11288 4.11902 4.12449 Alpha virt. eigenvalues -- 4.12877 4.15061 4.15505 4.16142 4.17860 Alpha virt. eigenvalues -- 4.18065 4.18649 4.19211 4.19471 4.20381 Alpha virt. eigenvalues -- 4.20926 4.21514 4.21690 4.22253 4.22939 Alpha virt. eigenvalues -- 4.23245 4.24041 4.24606 4.25231 4.25814 Alpha virt. eigenvalues -- 4.26476 4.27220 4.27536 4.28981 4.29544 Alpha virt. eigenvalues -- 4.29955 4.30480 4.30871 4.31975 4.32784 Alpha virt. eigenvalues -- 4.33335 4.34383 4.35290 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0.000004 -0.000743 10 C -0.000012 -0.000003 -0.000002 -0.000009 0.000001 0.007311 11 C -0.000779 0.000019 0.000122 -0.003048 0.000165 -0.113670 12 C -0.006767 -0.000372 -0.000446 0.000162 -0.008678 0.017813 13 O 0.000153 -0.000002 -0.000006 0.301591 -0.065876 0.001486 14 H -0.000000 0.000000 0.000000 0.000031 -0.000003 0.000753 15 H 0.000015 -0.000001 -0.000000 -0.000397 0.042158 0.000068 16 H -0.000000 0.000000 -0.000000 -0.000044 -0.000152 -0.000001 17 H -0.000052 0.000001 0.000009 0.000005 -0.000001 -0.000017 18 H 0.000014 -0.000002 -0.000000 -0.000003 0.000002 0.000427 19 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.001555 20 H 0.000056 0.000000 -0.000006 -0.000135 0.000015 -0.005925 21 H 0.000000 -0.000000 -0.000000 -0.000006 0.000003 0.000011 22 H 0.000001 -0.000000 -0.000000 -0.000000 -0.000000 0.009337 23 H 0.000782 -0.000073 -0.000001 -0.000795 -0.000969 0.000875 24 C -0.146352 0.013008 0.009529 0.000891 0.007760 0.000145 25 C 0.075414 -0.033929 -0.000411 0.001972 -0.027441 0.000026 26 C 0.191388 -0.006904 -0.030829 0.001926 0.010705 0.000399 27 C 0.265116 0.437445 0.004757 0.000129 0.027029 0.000000 28 H 0.013078 -0.006689 0.000017 -0.000130 0.001986 -0.000001 29 C 0.124310 0.018977 0.438893 -0.000356 0.000531 -0.000000 30 H 0.001183 0.000058 -0.002491 0.000231 0.000231 0.000077 31 C 4.980697 -0.072172 -0.042621 0.000095 -0.006378 0.000002 32 H -0.072172 0.492588 0.000009 0.000008 0.000436 0.000000 33 H -0.042621 0.000009 0.477074 -0.000004 0.000002 -0.000000 34 H 0.000095 0.000008 -0.000004 0.370654 0.107325 0.000020 35 Cl -0.006378 0.000436 0.000002 0.107325 17.719208 -0.000002 36 H 0.000002 0.000000 -0.000000 0.000020 -0.000002 0.615634 37 O 0.400045 0.011019 -0.008748 -0.000000 -0.000027 -0.000000 38 C -0.059630 -0.000435 0.003439 -0.000000 -0.000025 0.000000 39 H 0.003553 -0.000227 -0.000574 -0.000000 0.000000 0.000000 40 H -0.009161 0.000187 0.001957 0.000000 0.000001 0.000000 41 H -0.007770 0.000129 0.001361 -0.000000 0.000002 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 4 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 11 C -0.000004 0.000003 -0.000000 0.000000 0.000000 12 C 0.000065 0.000040 -0.000001 -0.000003 -0.000000 13 O -0.000000 0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 0.000000 0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 0.000000 -0.000000 24 C -0.002145 0.000951 -0.000080 0.000429 0.000119 25 C 0.001681 -0.000448 0.000120 -0.000512 -0.000055 26 C 0.015004 -0.005758 0.000542 -0.002686 -0.001792 27 C -0.052475 0.001318 -0.001131 0.003209 0.001449 28 H -0.000139 0.000023 0.000000 -0.000003 -0.000001 29 C -0.088630 -0.008604 -0.001091 0.005840 0.004653 30 H -0.000067 -0.000101 0.000002 -0.000030 0.000005 31 C 0.400045 -0.059630 0.003553 -0.009161 -0.007770 32 H 0.011019 -0.000435 -0.000227 0.000187 0.000129 33 H -0.008748 0.003439 -0.000574 0.001957 0.001361 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000027 -0.000025 0.000000 0.000001 0.000002 36 H -0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.848523 0.236710 -0.027762 -0.039307 -0.038590 38 C 0.236710 4.759042 0.404511 0.409081 0.410248 39 H -0.027762 0.404511 0.523541 -0.019560 -0.019408 40 H -0.039307 0.409081 -0.019560 0.553538 -0.035223 41 H -0.038590 0.410248 -0.019408 -0.035223 0.551448 Mulliken charges: 1 1 C -0.203308 2 C -0.021042 3 C 0.173400 4 C -0.179045 5 C -0.139967 6 C -0.166923 7 C 0.142818 8 O -0.346475 9 C 0.017573 10 C -0.195713 11 C 0.088818 12 C 0.110667 13 O -0.332355 14 H 0.142828 15 H 0.113865 16 H 0.151695 17 H 0.104137 18 H 0.100255 19 H 0.102609 20 H 0.086457 21 H 0.147642 22 H 0.085287 23 H 0.198364 24 C -0.015208 25 C -0.087893 26 C -0.159460 27 C -0.190791 28 H 0.145896 29 C -0.171902 30 H 0.155136 31 C 0.295599 32 H 0.146929 33 H 0.148976 34 H 0.244468 35 Cl -0.794018 36 H 0.102969 37 O -0.255154 38 C -0.150367 39 H 0.137565 40 H 0.132241 41 H 0.133427 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.060480 2 C -0.021042 3 C 0.173400 4 C -0.065180 5 C 0.011728 6 C -0.019280 7 C 0.245787 8 O -0.346475 9 C 0.205469 10 C 0.008679 11 C 0.175275 12 C 0.309031 13 O -0.087887 24 C -0.015208 25 C 0.058003 26 C -0.004324 27 C -0.043861 29 C -0.022926 31 C 0.295599 35 Cl -0.794018 37 O -0.255154 38 C 0.252866 Electronic spatial extent (au): = 8688.1077 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.3436 Y= 14.5208 Z= 1.4197 Tot= 15.2229 Quadrupole moment (field-independent basis, Debye-Ang): XX= -101.5123 YY= -169.1600 ZZ= -133.1630 XY= -15.7774 XZ= 7.9435 YZ= -12.6540 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.0995 YY= -34.5482 ZZ= 1.4488 XY= -15.7774 XZ= 7.9435 YZ= -12.6540 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -268.9667 YYY= 361.1333 ZZZ= 12.2266 XYY= 52.7331 XXY= 64.2708 XXZ= -28.6142 XZZ= -26.1582 YZZ= 69.4893 YYZ= 35.2083 XYZ= 9.2779 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6299.4313 YYYY= -3635.6927 ZZZZ= -519.0571 XXXY= -169.7771 XXXZ= 373.1923 YYYX= -130.6925 YYYZ= -116.5784 ZZZX= -19.3694 ZZZY= -34.5769 XXYY= -1844.0655 XXZZ= -1405.2159 YYZZ= -632.3765 XXYZ= -66.8770 YYXZ= 6.5670 ZZXY= 41.8445 N-N= 1.913423212079D+03 E-N=-7.072402725890D+03 KE= 1.378354197650D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 562.317 6.462 360.526 14.816 -29.277 287.431 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53983 LenP2D= 109537. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078876 0.000001996 0.000087199 2 6 -0.000066232 -0.000089445 0.000003615 3 6 0.000165501 -0.000055809 -0.000087303 4 6 0.000081761 -0.000062619 -0.000087797 5 6 0.000043921 0.000013382 0.000031881 6 6 -0.000025963 0.000023092 0.000105332 7 6 -0.000068760 -0.000043058 -0.000012351 8 8 -0.000000615 -0.000063255 -0.000087398 9 6 0.000072313 -0.000011336 -0.000068519 10 6 0.000091801 0.000082729 -0.000017158 11 6 -0.000049560 0.000121268 0.000082939 12 6 0.000167931 0.000036640 0.000190587 13 8 0.000129078 -0.000166461 -0.000374361 14 1 -0.000131794 0.000028922 0.000148606 15 1 0.000175503 -0.000097415 -0.000153496 16 1 0.000081278 0.000014695 0.000061988 17 1 0.000095021 0.000110821 0.000023763 18 1 0.000110419 0.000108573 0.000011534 19 1 0.000150611 -0.000019650 -0.000123658 20 1 -0.000052659 0.000070631 0.000053250 21 1 -0.000040761 0.000086154 0.000163577 22 1 0.000060703 -0.000031578 -0.000084802 23 1 -0.000123562 0.000102256 -0.000034650 24 6 -0.000222104 0.000115867 0.000104954 25 6 -0.000027423 0.000031446 0.000007215 26 6 -0.000050775 0.000131538 0.000087084 27 6 -0.000030359 -0.000048865 -0.000012038 28 1 -0.000027909 -0.000012022 0.000009129 29 6 -0.000048110 0.000052875 0.000041693 30 1 -0.000062847 0.000186249 0.000112088 31 6 -0.000002830 -0.000003672 -0.000007738 32 1 -0.000021472 -0.000102418 -0.000057707 33 1 -0.000043690 0.000049941 0.000026017 34 1 0.000088920 -0.000225064 -0.000233226 35 17 -0.000091441 -0.000115847 0.000098496 36 1 -0.000127585 -0.000086584 -0.000000115 37 8 -0.000017210 -0.000047687 -0.000036656 38 6 -0.000024303 -0.000023137 0.000000785 39 1 -0.000013812 -0.000040653 0.000011674 40 1 -0.000028183 -0.000023759 0.000031641 41 1 -0.000035926 0.000001262 -0.000016074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374361 RMS 0.000093053 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 40 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09985 NET REACTION COORDINATE UP TO THIS POINT = 0.39872 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.264273 -0.417254 0.198396 2 6 0 2.961238 -0.307166 -0.279937 3 6 0 2.199381 -1.472350 -0.401528 4 6 0 2.706064 -2.713346 -0.027775 5 6 0 4.010941 -2.799466 0.437512 6 6 0 4.792708 -1.654066 0.549284 7 6 0 2.385333 1.011707 -0.722511 8 8 0 3.123721 2.080525 -0.137807 9 6 0 2.252483 3.197432 0.007043 10 6 0 0.929793 2.590491 0.451537 11 6 0 0.870255 1.299940 -0.409274 12 6 0 0.128141 0.268016 0.328215 13 8 0 0.926972 -1.319018 -0.869968 14 1 0 4.863327 0.476180 0.291188 15 1 0 2.075460 -3.586966 -0.109641 16 1 0 4.413909 -3.763762 0.715522 17 1 0 0.068311 3.228661 0.273270 18 1 0 0.969450 2.345828 1.512763 19 1 0 2.690619 3.871414 0.739170 20 1 0 0.371631 1.525751 -1.346841 21 1 0 5.809960 -1.722886 0.908725 22 1 0 2.138923 3.725016 -0.946164 23 1 0 0.642350 -0.164671 1.177837 24 6 0 -1.264235 0.093013 0.297470 25 6 0 -1.880522 -0.661362 1.327746 26 6 0 -2.085005 0.633450 -0.717578 27 6 0 -3.237185 -0.826856 1.366203 28 1 0 -1.260976 -1.097749 2.098334 29 6 0 -3.445365 0.452221 -0.702890 30 1 0 -1.643544 1.188376 -1.531486 31 6 0 -4.036902 -0.272897 0.349338 32 1 0 -3.716516 -1.385320 2.156572 33 1 0 -4.048637 0.866156 -1.494187 34 1 0 0.352554 -2.150829 -0.739585 35 17 0 -0.810773 -3.635776 -0.545102 36 1 0 2.476918 1.073744 -1.813552 37 8 0 -5.345985 -0.486988 0.458904 38 6 0 -6.236536 0.037469 -0.537007 39 1 0 -7.230599 -0.259040 -0.221544 40 1 0 -6.168654 1.123788 -0.577683 41 1 0 -6.013279 -0.391407 -1.512966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392416 0.000000 3 C 2.395187 1.397450 0.000000 4 C 2.784099 2.432777 1.391578 0.000000 5 C 2.407548 2.797887 2.397285 1.388025 0.000000 6 C 1.389989 2.419924 2.768106 2.410218 1.391256 7 C 2.533855 1.505644 2.511603 3.802834 4.302708 8 O 2.766369 2.397430 3.680609 4.813289 4.993242 9 C 4.141241 3.587045 4.687923 5.928258 6.264205 10 C 4.497707 3.613618 4.341227 5.613873 6.208487 11 C 3.851932 2.640403 3.074448 4.429695 5.233172 12 C 4.194525 2.954170 2.802041 3.957390 4.949498 13 O 3.618309 2.347386 1.364540 2.412179 3.662253 14 H 1.079676 2.134890 3.372423 3.863754 3.387894 15 H 3.864307 3.401573 2.138260 1.080545 2.160005 16 H 3.389532 3.879337 3.376760 2.138364 1.081453 17 H 5.559173 4.601862 5.205412 6.508134 7.204833 18 H 4.496448 3.770858 4.444741 5.566357 6.072963 19 H 4.600164 4.309564 5.486195 6.629292 6.806974 20 H 4.616892 3.347227 3.636330 5.015920 5.927562 21 H 2.144385 3.395939 3.849132 3.390017 2.148845 22 H 4.794324 4.168759 5.226175 6.528215 6.927328 23 H 3.760510 2.742746 2.574639 3.494018 4.340234 24 C 5.552891 4.283476 3.864660 4.872855 6.017768 25 C 6.252482 5.113975 4.504852 5.204310 6.330351 26 C 6.500486 5.151781 4.784375 5.884829 7.090818 27 C 7.602857 6.434307 5.753068 6.389385 7.568949 28 H 5.882280 4.910019 4.285289 4.782040 5.783363 29 C 7.810687 6.465302 5.971428 6.951020 8.214043 30 H 6.361828 5.000704 4.808778 6.033546 7.193959 31 C 8.303802 7.026459 6.394819 7.180919 8.435586 32 H 8.274334 7.189673 6.445874 6.912638 8.041678 33 H 8.580003 7.210369 6.760195 7.783905 9.062286 34 H 4.380255 3.227321 1.996342 2.522322 3.897445 35 Cl 6.055391 5.037661 3.709723 3.672417 4.991380 36 H 3.076630 2.119776 2.924626 4.193275 4.735216 37 O 9.614042 8.341953 7.657926 8.368335 9.638469 38 C 10.536346 9.207817 8.571032 9.369973 10.677484 39 H 11.503629 10.192118 9.509418 10.237111 11.543845 40 H 10.574644 9.246146 8.763274 9.684349 10.956583 41 H 10.419094 9.059217 8.357722 9.144624 10.492288 6 7 8 9 10 6 C 0.000000 7 C 3.810416 0.000000 8 O 4.147865 1.424594 0.000000 9 C 5.503072 2.308093 1.423909 0.000000 10 C 5.740029 2.447354 2.328242 1.521663 0.000000 11 C 5.003062 1.573740 2.400233 2.384188 1.552438 12 C 5.049897 2.598464 3.532119 3.632830 2.460030 13 O 4.131640 2.753333 4.113230 4.787948 4.126821 14 H 2.146986 2.730353 2.405034 3.781859 4.468636 15 H 3.399077 4.649670 5.763689 6.787710 6.307809 16 H 2.149870 5.384066 6.045532 7.323382 7.251571 17 H 6.799789 3.357835 3.289792 2.200559 1.086826 18 H 5.616471 2.963284 2.726839 2.153740 1.089786 19 H 5.914877 3.226087 2.040576 1.087302 2.196361 20 H 5.766494 2.170029 3.056721 2.857468 2.163188 21 H 1.081081 4.676217 4.772531 6.138257 6.529186 22 H 6.181704 2.733639 2.080293 1.095374 2.168573 23 H 4.454082 2.834287 3.595697 3.907304 2.863749 24 C 6.308903 3.899193 4.836717 4.699901 3.327897 25 C 6.791426 5.019983 5.891370 5.806572 4.386361 26 C 7.358030 4.486314 5.437001 5.090469 3.779662 27 C 8.113620 6.273416 7.153744 6.941085 5.466131 28 H 6.273447 5.069767 5.858952 5.930132 4.595054 29 C 8.594780 5.857512 6.791435 6.364406 5.004689 30 H 7.337195 4.113089 5.046295 4.645687 3.538414 31 C 8.939218 6.636578 7.553173 7.191433 5.733890 32 H 8.663862 7.160127 8.004068 7.826304 6.348418 33 H 9.417891 6.481715 7.399809 6.884231 5.616399 34 H 4.650045 3.759537 5.093708 5.724603 4.922611 35 Cl 6.043497 5.643196 6.951420 7.508737 6.541350 36 H 4.287986 1.096634 2.059147 2.806241 3.134445 37 O 10.206044 7.963360 8.870407 8.456704 6.989730 38 C 11.210956 8.678719 9.588944 9.074403 7.671467 39 H 12.128487 9.712462 10.615674 10.095954 8.669768 40 H 11.363890 8.555947 9.351849 8.692379 7.321098 41 H 11.073236 8.551622 9.564847 9.138546 7.807512 11 12 13 14 15 11 C 0.000000 12 C 1.469520 0.000000 13 O 2.659774 2.143001 0.000000 14 H 4.136889 4.739904 4.479499 0.000000 15 H 5.042237 4.341043 2.653434 4.943887 0.000000 16 H 6.282016 5.896868 4.544148 4.284757 2.486060 17 H 2.197486 2.961759 4.767146 5.528892 7.115338 18 H 2.190422 2.535401 4.371534 4.488887 6.249280 19 H 3.353376 4.440682 5.713175 4.055732 7.531689 20 H 1.085656 2.108790 2.937435 4.894903 5.529338 21 H 5.939300 6.048451 5.212527 2.472520 4.296319 22 H 2.789044 4.197396 5.188151 4.416826 7.359952 23 H 2.171624 1.083277 2.367918 4.360445 3.927277 24 C 2.551903 1.403668 2.856245 6.139534 4.986136 25 C 3.798778 2.428484 3.625532 6.917221 5.125917 26 C 3.045130 2.474922 3.592681 7.022937 5.957430 27 C 4.954457 3.688033 4.752146 8.274772 6.166078 28 H 4.071751 2.632163 3.694170 6.576482 4.712023 29 C 4.407881 3.723850 4.720439 8.367982 6.866330 30 H 2.755176 2.728446 3.651327 6.794758 6.217438 31 C 5.208598 4.200073 5.217387 8.931885 6.968119 32 H 5.901920 4.567034 5.543133 8.975441 6.597723 33 H 5.055759 4.596128 5.470038 9.097402 7.697520 34 H 3.504986 2.653558 1.019247 5.320783 2.329747 35 Cl 5.215898 4.108994 2.914217 7.057122 2.919306 36 H 2.145816 3.279194 3.002997 3.237585 4.978624 37 O 6.525985 5.527492 6.465924 10.256016 8.062937 38 C 7.219184 6.427353 7.298408 11.139359 9.077909 39 H 8.251636 7.398046 8.251665 12.127097 9.883843 40 H 7.043127 6.418927 7.510036 11.085077 9.506613 41 H 7.173690 6.445295 7.031429 11.059305 8.809576 16 17 18 19 20 16 H 0.000000 17 H 8.244622 0.000000 18 H 7.058823 1.768555 0.000000 19 H 7.827274 2.739834 2.426578 0.000000 20 H 6.969383 2.369951 3.034345 3.902728 0.000000 21 H 2.480214 7.608426 6.352152 6.407436 6.724332 22 H 8.001160 2.453737 3.052237 1.779369 2.849672 23 H 5.233722 3.558436 2.553777 4.547287 3.050380 24 C 6.876831 3.407133 3.397273 5.487467 2.726271 25 C 7.044116 4.476846 4.147259 6.464349 4.124205 26 C 7.976537 3.514778 4.151668 5.950891 2.688351 27 C 8.221195 5.344907 5.270975 7.589847 5.091063 28 H 6.420601 4.880131 4.144383 6.492689 4.627892 29 C 9.030759 4.583386 5.290128 7.170824 4.017039 30 H 8.140360 3.217197 4.175510 5.580282 2.051547 31 C 9.150762 5.396245 5.768434 7.911183 5.054435 32 H 8.592871 6.257840 6.024469 8.407952 6.120554 33 H 9.896142 5.065036 6.034266 7.709541 4.471637 34 H 4.605811 5.481385 5.066908 6.627268 3.726441 35 Cl 5.376138 6.968717 6.571422 8.382542 5.355579 36 H 5.792203 3.847062 3.867174 3.793286 2.203262 37 O 10.298478 6.569255 7.001442 9.146651 6.324790 38 C 11.377617 7.112759 7.839407 9.799074 6.821926 39 H 12.196547 8.104504 8.776899 10.789541 7.889593 40 H 11.728221 6.637345 7.537631 9.368579 6.597614 41 H 11.183256 7.299402 8.087398 9.949955 6.668596 21 22 23 24 25 21 H 0.000000 22 H 6.826182 0.000000 23 H 5.404133 4.677690 0.000000 24 C 7.329077 5.130259 2.115778 0.000000 25 C 7.774698 6.369216 2.575666 1.417871 0.000000 26 C 8.398074 5.239427 3.415854 1.412819 2.429342 27 C 9.102912 7.414117 3.940148 2.425053 1.367261 28 H 7.197507 6.639830 2.310973 2.158943 1.080776 29 C 9.643104 6.477240 4.541708 2.426330 2.795047 30 H 8.365693 4.591754 3.794270 2.165358 3.413634 31 C 9.968755 7.470103 4.753264 2.797188 2.399617 32 H 9.613784 8.368314 4.631157 3.414002 2.140547 33 H 10.472299 6.838077 5.496151 3.400099 3.872639 34 H 5.716934 6.144863 2.775844 2.953696 3.388067 35 Cl 7.043214 7.939951 4.138678 3.849600 3.674107 36 H 5.132358 2.809955 3.721253 4.406186 5.644965 37 O 11.233206 8.702818 6.039943 4.125911 3.576972 38 C 12.259978 9.160443 7.092293 5.042143 4.789627 39 H 13.171050 10.207141 7.996906 5.999234 5.584397 40 H 12.401620 8.713094 7.150647 5.087407 5.020508 41 H 12.141928 9.150115 7.182565 5.105464 5.022171 26 27 28 29 30 26 C 0.000000 27 C 2.793235 0.000000 28 H 3.406675 2.124806 0.000000 29 C 1.372458 2.441419 3.875670 0.000000 30 H 1.079480 3.872655 4.306776 2.115433 0.000000 31 C 2.402016 1.407278 3.383065 1.408154 3.376534 32 H 3.872725 1.079964 2.473008 3.409781 4.952060 33 H 2.124411 3.421487 4.953198 1.077696 2.426867 34 H 3.700594 4.367320 3.430195 4.604500 3.970115 35 Cl 4.458667 4.174997 3.692156 4.865974 4.993887 36 H 4.712341 6.809853 5.830102 6.057500 4.131696 37 O 3.643280 2.320719 4.443878 2.417486 4.525104 38 C 4.197977 3.655868 5.743686 2.826688 4.838300 39 H 5.245925 4.334825 6.459231 3.881441 5.918289 40 H 4.115361 4.022091 6.015114 2.807665 4.624990 41 H 4.136945 4.023174 6.010390 2.821722 4.646573 31 32 33 34 35 31 C 0.000000 32 H 2.146212 0.000000 33 H 2.167063 4.302033 0.000000 34 H 4.896909 5.052828 5.389073 0.000000 35 Cl 4.745197 4.561463 5.626004 1.896371 0.000000 36 H 6.994383 7.756772 6.536662 4.008017 5.881960 37 O 1.330992 2.518778 2.707153 6.056245 5.611689 38 C 2.391720 3.953504 2.527809 6.945919 6.552228 39 H 3.244349 4.390071 3.607017 7.832717 7.260937 40 H 2.711911 4.448005 2.323968 7.299006 7.166687 41 H 2.718141 4.441677 2.332732 6.649626 6.207155 36 37 38 39 40 36 H 0.000000 37 O 8.294442 0.000000 38 C 8.867227 1.435261 0.000000 39 H 9.927069 2.016616 1.084250 0.000000 40 H 8.733602 2.084681 1.089197 1.779543 0.000000 41 H 8.620932 2.083913 1.089162 1.779652 1.787375 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4090453 0.1588245 0.1219864 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1912.2658690550 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1912.1740547259 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53962 LenP2D= 109493. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.06D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000887 -0.001475 -0.000271 Rot= 1.000000 0.000250 -0.000062 0.000068 Ang= 0.03 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26748588. Iteration 1 A*A^-1 deviation from unit magnitude is 1.05D-14 for 2973. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 2955 1984. Iteration 1 A^-1*A deviation from unit magnitude is 1.05D-14 for 2973. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1984 1829. Error on total polarization charges = 0.01951 SCF Done: E(RB3LYP) = -1383.68445281 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.57026674D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53962 LenP2D= 109493. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 39 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 42 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 120 vectors produced by pass 0 Test12= 7.35D-14 1.00D-09 XBig12= 1.51D-01 1.61D-01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 7.35D-14 1.00D-09 XBig12= 3.43D-02 4.98D-02. 120 vectors produced by pass 2 Test12= 7.35D-14 1.00D-09 XBig12= 4.58D-04 2.05D-03. 120 vectors produced by pass 3 Test12= 7.35D-14 1.00D-09 XBig12= 2.44D-06 1.62D-04. 120 vectors produced by pass 4 Test12= 7.35D-14 1.00D-09 XBig12= 6.53D-09 5.95D-06. 118 vectors produced by pass 5 Test12= 7.35D-14 1.00D-09 XBig12= 2.06D-11 3.06D-07. 46 vectors produced by pass 6 Test12= 7.35D-14 1.00D-09 XBig12= 4.68D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 764 with 126 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.42186 -19.19465 -19.17194 -19.14505 -10.27927 Alpha occ. eigenvalues -- -10.26595 -10.24788 -10.24365 -10.23612 -10.22770 Alpha occ. eigenvalues -- -10.21565 -10.21252 -10.21102 -10.21008 -10.20178 Alpha occ. eigenvalues -- -10.19697 -10.19318 -10.19118 -10.18177 -10.18136 Alpha occ. eigenvalues -- -10.17874 -10.17601 -9.35485 -7.11130 -7.11037 Alpha occ. eigenvalues -- -7.11031 -1.10667 -1.07256 -1.05930 -0.89865 Alpha occ. eigenvalues -- -0.86631 -0.84907 -0.79668 -0.79169 -0.78797 Alpha occ. eigenvalues -- -0.74982 -0.74755 -0.72838 -0.71574 -0.68729 Alpha occ. eigenvalues -- -0.65173 -0.64270 -0.62768 -0.61385 -0.60871 Alpha occ. eigenvalues -- -0.57830 -0.56535 -0.55303 -0.53915 -0.52386 Alpha occ. eigenvalues -- -0.50734 -0.49803 -0.49570 -0.49494 -0.47737 Alpha occ. eigenvalues -- -0.47265 -0.46995 -0.45962 -0.45155 -0.44272 Alpha occ. eigenvalues -- -0.43806 -0.43148 -0.42174 -0.41758 -0.41329 Alpha occ. eigenvalues -- -0.40818 -0.39254 -0.38781 -0.37721 -0.37089 Alpha occ. eigenvalues -- -0.36444 -0.36193 -0.35386 -0.35133 -0.34621 Alpha occ. eigenvalues -- -0.33821 -0.29346 -0.28197 -0.27299 -0.26294 Alpha occ. eigenvalues -- -0.25968 -0.25456 -0.25317 -0.23865 Alpha virt. eigenvalues -- -0.11663 -0.03806 -0.02400 -0.00863 0.00312 Alpha virt. eigenvalues -- 0.03033 0.04300 0.04547 0.05362 0.05883 Alpha virt. eigenvalues -- 0.06237 0.07233 0.07553 0.08597 0.09074 Alpha virt. eigenvalues -- 0.09373 0.09774 0.09950 0.10568 0.11240 Alpha virt. eigenvalues -- 0.11563 0.11917 0.12304 0.12392 0.12740 Alpha virt. eigenvalues -- 0.13398 0.13783 0.14210 0.14703 0.15191 Alpha virt. eigenvalues -- 0.15924 0.16860 0.17371 0.17637 0.18168 Alpha virt. eigenvalues -- 0.19003 0.19170 0.19519 0.19901 0.20573 Alpha virt. eigenvalues -- 0.20853 0.21306 0.21976 0.22082 0.22338 Alpha virt. eigenvalues -- 0.22792 0.23071 0.23879 0.24399 0.24499 Alpha virt. eigenvalues -- 0.24929 0.25433 0.25729 0.26978 0.27175 Alpha virt. eigenvalues -- 0.27920 0.28307 0.28786 0.29222 0.29940 Alpha virt. eigenvalues -- 0.30154 0.30999 0.31252 0.31719 0.32290 Alpha virt. eigenvalues -- 0.32595 0.32894 0.33047 0.33400 0.34064 Alpha virt. eigenvalues -- 0.34688 0.34877 0.35661 0.35951 0.36249 Alpha virt. eigenvalues -- 0.36582 0.36967 0.37084 0.37613 0.38199 Alpha virt. eigenvalues -- 0.38260 0.38964 0.39136 0.39732 0.39794 Alpha virt. eigenvalues -- 0.40539 0.40962 0.41119 0.41494 0.41758 Alpha virt. eigenvalues -- 0.42045 0.42295 0.42744 0.43319 0.43579 Alpha virt. eigenvalues -- 0.43842 0.43874 0.44326 0.44580 0.44840 Alpha virt. eigenvalues -- 0.45557 0.45777 0.46183 0.46376 0.46675 Alpha virt. eigenvalues -- 0.46852 0.47382 0.47820 0.48834 0.49310 Alpha virt. eigenvalues -- 0.49729 0.49864 0.50275 0.50418 0.51088 Alpha virt. eigenvalues -- 0.51652 0.52270 0.52665 0.53009 0.53490 Alpha virt. eigenvalues -- 0.54839 0.54994 0.56997 0.57558 0.58428 Alpha virt. eigenvalues -- 0.58900 0.59077 0.59776 0.60793 0.61010 Alpha virt. eigenvalues -- 0.61487 0.61755 0.62298 0.62447 0.63505 Alpha virt. eigenvalues -- 0.63889 0.64268 0.64609 0.65885 0.65968 Alpha virt. eigenvalues -- 0.66351 0.66990 0.67493 0.68103 0.68397 Alpha virt. eigenvalues -- 0.68813 0.69600 0.70509 0.71137 0.71882 Alpha virt. eigenvalues -- 0.71986 0.72471 0.72871 0.73387 0.74239 Alpha virt. eigenvalues -- 0.74981 0.75167 0.75773 0.76590 0.76913 Alpha virt. eigenvalues -- 0.77482 0.78155 0.79014 0.79982 0.80067 Alpha virt. eigenvalues -- 0.80725 0.81326 0.82297 0.82487 0.82918 Alpha virt. eigenvalues -- 0.83828 0.84624 0.85096 0.85588 0.86058 Alpha virt. eigenvalues -- 0.86480 0.87056 0.87581 0.88302 0.88706 Alpha virt. eigenvalues -- 0.89102 0.89896 0.91352 0.91574 0.92542 Alpha virt. eigenvalues -- 0.93239 0.93335 0.94333 0.94571 0.95254 Alpha virt. eigenvalues -- 0.96004 0.96223 0.96862 0.97561 0.98115 Alpha virt. eigenvalues -- 0.98502 0.98645 0.99282 1.00036 1.00478 Alpha virt. eigenvalues -- 1.01032 1.01863 1.02510 1.03055 1.03744 Alpha virt. eigenvalues -- 1.04087 1.05034 1.05509 1.05742 1.05887 Alpha virt. eigenvalues -- 1.07034 1.07592 1.08421 1.08853 1.09488 Alpha virt. eigenvalues -- 1.09994 1.10703 1.11927 1.13299 1.13933 Alpha virt. eigenvalues -- 1.13989 1.14991 1.15160 1.15988 1.16568 Alpha virt. eigenvalues -- 1.17058 1.17691 1.17957 1.18773 1.19186 Alpha virt. eigenvalues -- 1.20782 1.21214 1.21801 1.22063 1.22721 Alpha virt. eigenvalues -- 1.23208 1.23692 1.24059 1.25229 1.25558 Alpha virt. eigenvalues -- 1.25725 1.27005 1.28269 1.28579 1.29349 Alpha virt. eigenvalues -- 1.29417 1.30068 1.30267 1.31128 1.31725 Alpha virt. eigenvalues -- 1.32094 1.32707 1.33237 1.34123 1.34732 Alpha virt. eigenvalues -- 1.35473 1.35894 1.36195 1.36913 1.37646 Alpha virt. eigenvalues -- 1.38346 1.38477 1.39259 1.39902 1.40278 Alpha virt. eigenvalues -- 1.40603 1.41144 1.41330 1.41887 1.42166 Alpha virt. eigenvalues -- 1.43680 1.43958 1.44523 1.45652 1.45946 Alpha virt. eigenvalues -- 1.46610 1.47125 1.47688 1.48139 1.49117 Alpha virt. eigenvalues -- 1.49387 1.50119 1.51330 1.51532 1.52393 Alpha virt. eigenvalues -- 1.52573 1.52947 1.53430 1.54447 1.55382 Alpha virt. eigenvalues -- 1.55992 1.56297 1.57090 1.57383 1.58225 Alpha virt. eigenvalues -- 1.58559 1.59041 1.60144 1.61040 1.61944 Alpha virt. eigenvalues -- 1.62569 1.63335 1.63861 1.65072 1.65879 Alpha virt. eigenvalues -- 1.66512 1.67328 1.67483 1.68449 1.69025 Alpha virt. eigenvalues -- 1.69635 1.70311 1.71309 1.72191 1.72818 Alpha virt. eigenvalues -- 1.74571 1.75441 1.76124 1.76409 1.78659 Alpha virt. eigenvalues -- 1.79524 1.79867 1.81324 1.81726 1.82716 Alpha virt. eigenvalues -- 1.83528 1.84353 1.85471 1.85945 1.86352 Alpha virt. eigenvalues -- 1.88496 1.89640 1.89745 1.90935 1.91673 Alpha virt. eigenvalues -- 1.92288 1.92456 1.92881 1.93273 1.95865 Alpha virt. eigenvalues -- 1.96872 1.97319 1.98077 1.99280 1.99669 Alpha virt. eigenvalues -- 2.00599 2.00887 2.02314 2.02498 2.03708 Alpha virt. eigenvalues -- 2.04865 2.06234 2.06717 2.07838 2.08739 Alpha virt. eigenvalues -- 2.09802 2.10710 2.12350 2.14031 2.14374 Alpha virt. eigenvalues -- 2.14912 2.16170 2.16474 2.16830 2.17277 Alpha virt. eigenvalues -- 2.17604 2.18240 2.18784 2.19157 2.20535 Alpha virt. eigenvalues -- 2.20880 2.21003 2.22154 2.24612 2.25166 Alpha virt. eigenvalues -- 2.25814 2.26604 2.27178 2.28034 2.28321 Alpha virt. eigenvalues -- 2.28762 2.29748 2.31267 2.31919 2.32807 Alpha virt. eigenvalues -- 2.34232 2.35024 2.36067 2.36949 2.37172 Alpha virt. eigenvalues -- 2.39100 2.39969 2.40521 2.41717 2.42767 Alpha virt. eigenvalues -- 2.44008 2.45048 2.45639 2.47561 2.49133 Alpha virt. eigenvalues -- 2.49663 2.51671 2.53250 2.54272 2.54553 Alpha virt. eigenvalues -- 2.55198 2.57252 2.57456 2.58734 2.59880 Alpha virt. eigenvalues -- 2.61864 2.62463 2.63543 2.64476 2.64514 Alpha virt. eigenvalues -- 2.66272 2.66958 2.68079 2.68296 2.69150 Alpha virt. eigenvalues -- 2.69636 2.70626 2.71029 2.71919 2.72421 Alpha virt. eigenvalues -- 2.72725 2.72932 2.74059 2.74686 2.75102 Alpha virt. eigenvalues -- 2.76499 2.76986 2.77383 2.77998 2.78076 Alpha virt. eigenvalues -- 2.78721 2.79517 2.80452 2.80652 2.81280 Alpha virt. eigenvalues -- 2.81617 2.82253 2.83559 2.84060 2.84589 Alpha virt. eigenvalues -- 2.85203 2.86026 2.86445 2.86714 2.87159 Alpha virt. eigenvalues -- 2.87726 2.88233 2.89380 2.90321 2.90952 Alpha virt. eigenvalues -- 2.92022 2.93017 2.93933 2.94293 2.94973 Alpha virt. eigenvalues -- 2.95138 2.96172 2.96278 2.97081 2.97864 Alpha virt. eigenvalues -- 2.98314 2.99070 2.99392 2.99894 3.00846 Alpha virt. eigenvalues -- 3.01011 3.02008 3.02782 3.02952 3.03310 Alpha virt. eigenvalues -- 3.03561 3.04130 3.04775 3.05331 3.05553 Alpha virt. eigenvalues -- 3.06056 3.06548 3.07136 3.07353 3.08319 Alpha virt. eigenvalues -- 3.09213 3.09715 3.10581 3.11583 3.11757 Alpha virt. eigenvalues -- 3.12675 3.13310 3.13469 3.14090 3.14392 Alpha virt. eigenvalues -- 3.14655 3.15999 3.16740 3.16929 3.17717 Alpha virt. eigenvalues -- 3.18268 3.18791 3.19221 3.20027 3.20296 Alpha virt. eigenvalues -- 3.21011 3.21266 3.22383 3.22517 3.22809 Alpha virt. eigenvalues -- 3.23482 3.24509 3.25793 3.26066 3.26513 Alpha virt. eigenvalues -- 3.26844 3.27526 3.28198 3.29054 3.29296 Alpha virt. eigenvalues -- 3.29674 3.30134 3.30480 3.30673 3.31522 Alpha virt. eigenvalues -- 3.32698 3.33705 3.34355 3.34925 3.35608 Alpha virt. eigenvalues -- 3.36025 3.36073 3.37442 3.37893 3.38401 Alpha virt. eigenvalues -- 3.38819 3.39386 3.39901 3.40185 3.41005 Alpha virt. eigenvalues -- 3.42101 3.42622 3.44254 3.44305 3.45198 Alpha virt. eigenvalues -- 3.45866 3.46307 3.46668 3.47207 3.47748 Alpha virt. eigenvalues -- 3.48109 3.49017 3.49490 3.50296 3.51402 Alpha virt. eigenvalues -- 3.51536 3.51918 3.52655 3.53638 3.54404 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0.094665 -0.023160 25 C 5.126686 0.041599 0.347148 0.429141 -0.113482 0.001610 26 C 0.041599 5.440984 -0.133934 0.011109 0.163007 0.412712 27 C 0.347148 -0.133934 5.164485 -0.033341 0.122178 0.001676 28 H 0.429141 0.011109 -0.033341 0.483923 -0.005032 -0.000279 29 C -0.113482 0.163007 0.122178 -0.005032 5.409836 -0.013042 30 H 0.001610 0.412712 0.001676 -0.000279 -0.013042 0.465537 31 C 0.076467 0.188537 0.264475 0.012981 0.128367 0.001173 32 H -0.033666 -0.006831 0.437253 -0.006660 0.018739 0.000058 33 H -0.000416 -0.030319 0.004703 0.000017 0.438284 -0.002498 34 H 0.001924 0.001739 0.000123 -0.000146 -0.000333 0.000223 35 Cl -0.028019 0.010471 0.027466 0.002078 0.000551 0.000228 36 H 0.000029 0.000411 0.000000 -0.000000 -0.000001 0.000081 37 O 0.001679 0.014837 -0.052314 -0.000138 -0.087994 -0.000068 38 C -0.000431 -0.005724 0.001332 0.000023 -0.008523 -0.000101 39 H 0.000118 0.000538 -0.001121 0.000000 -0.001073 0.000002 40 H -0.000518 -0.002701 0.003210 -0.000003 0.005743 -0.000030 41 H -0.000041 -0.001735 0.001394 -0.000001 0.004521 0.000005 31 32 33 34 35 36 1 C -0.000002 0.000000 0.000000 0.000730 -0.000602 -0.007084 2 C 0.000036 -0.000001 0.000001 0.004474 0.002019 -0.071595 3 C 0.000198 -0.000003 -0.000006 -0.023992 0.000270 0.010328 4 C 0.000011 -0.000001 -0.000000 -0.008138 -0.011610 0.001392 5 C -0.000002 0.000000 0.000000 0.003193 -0.005630 -0.000378 6 C 0.000000 -0.000000 -0.000000 -0.000593 0.000607 0.000899 7 C -0.000058 0.000001 0.000001 -0.001204 0.000955 0.471033 8 O 0.000000 0.000000 -0.000000 0.000002 0.000000 -0.040087 9 C -0.000000 0.000000 -0.000000 -0.000016 0.000004 -0.000825 10 C -0.000010 -0.000002 -0.000002 -0.000006 0.000000 0.007333 11 C -0.000747 0.000019 0.000122 -0.002993 0.000153 -0.113787 12 C -0.006473 -0.000381 -0.000459 0.000586 -0.009162 0.017900 13 O 0.000143 -0.000002 -0.000006 0.302853 -0.064458 0.001482 14 H -0.000000 0.000000 0.000000 0.000031 -0.000002 0.000777 15 H 0.000015 -0.000002 -0.000000 -0.000301 0.041954 0.000070 16 H -0.000000 0.000000 -0.000000 -0.000044 -0.000153 -0.000001 17 H -0.000049 0.000001 0.000008 0.000005 -0.000001 -0.000014 18 H 0.000014 -0.000002 -0.000000 -0.000002 0.000002 0.000427 19 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.001556 20 H 0.000055 0.000000 -0.000006 -0.000142 0.000014 -0.005892 21 H 0.000000 -0.000000 -0.000000 -0.000007 0.000003 0.000011 22 H 0.000001 -0.000000 -0.000000 -0.000000 -0.000000 0.009336 23 H 0.000780 -0.000074 -0.000001 -0.000818 -0.000903 0.000891 24 C -0.145204 0.012909 0.009431 0.000818 0.008752 0.000168 25 C 0.076467 -0.033666 -0.000416 0.001924 -0.028019 0.000029 26 C 0.188537 -0.006831 -0.030319 0.001739 0.010471 0.000411 27 C 0.264475 0.437253 0.004703 0.000123 0.027466 0.000000 28 H 0.012981 -0.006660 0.000017 -0.000146 0.002078 -0.000000 29 C 0.128367 0.018739 0.438284 -0.000333 0.000551 -0.000001 30 H 0.001173 0.000058 -0.002498 0.000223 0.000228 0.000081 31 C 4.974439 -0.071717 -0.042211 0.000094 -0.006505 0.000002 32 H -0.071717 0.491782 0.000007 0.000007 0.000461 0.000000 33 H -0.042211 0.000007 0.476428 -0.000004 0.000003 -0.000000 34 H 0.000094 0.000007 -0.000004 0.373278 0.104884 0.000014 35 Cl -0.006505 0.000461 0.000003 0.104884 17.723848 -0.000002 36 H 0.000002 0.000000 -0.000000 0.000014 -0.000002 0.615511 37 O 0.400522 0.010965 -0.008654 -0.000000 -0.000027 -0.000000 38 C -0.059315 -0.000433 0.003428 -0.000000 -0.000025 0.000000 39 H 0.003521 -0.000226 -0.000567 -0.000000 0.000000 0.000000 40 H -0.009087 0.000186 0.001903 0.000000 0.000001 0.000000 41 H -0.007743 0.000127 0.001336 -0.000000 0.000002 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 4 C 0.000000 0.000000 0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 11 C -0.000004 0.000003 -0.000000 0.000000 0.000001 12 C 0.000068 0.000042 -0.000001 -0.000002 -0.000001 13 O -0.000000 0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 0.000000 0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.002115 0.000939 -0.000079 0.000432 0.000111 25 C 0.001679 -0.000431 0.000118 -0.000518 -0.000041 26 C 0.014837 -0.005724 0.000538 -0.002701 -0.001735 27 C -0.052314 0.001332 -0.001121 0.003210 0.001394 28 H -0.000138 0.000023 0.000000 -0.000003 -0.000001 29 C -0.087994 -0.008523 -0.001073 0.005743 0.004521 30 H -0.000068 -0.000101 0.000002 -0.000030 0.000005 31 C 0.400522 -0.059315 0.003521 -0.009087 -0.007743 32 H 0.010965 -0.000433 -0.000226 0.000186 0.000127 33 H -0.008654 0.003428 -0.000567 0.001903 0.001336 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000027 -0.000025 0.000000 0.000001 0.000002 36 H -0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.845159 0.236127 -0.027701 -0.039086 -0.038323 38 C 0.236127 4.759569 0.404467 0.409052 0.410287 39 H -0.027701 0.404467 0.522926 -0.019468 -0.019340 40 H -0.039086 0.409052 -0.019468 0.552359 -0.034893 41 H -0.038323 0.410287 -0.019340 -0.034893 0.550092 Mulliken charges: 1 1 C -0.202697 2 C -0.020379 3 C 0.174472 4 C -0.181488 5 C -0.139819 6 C -0.168486 7 C 0.142506 8 O -0.346049 9 C 0.017745 10 C -0.194814 11 C 0.089407 12 C 0.109530 13 O -0.339664 14 H 0.142530 15 H 0.113208 16 H 0.151357 17 H 0.104353 18 H 0.100689 19 H 0.102543 20 H 0.086444 21 H 0.147276 22 H 0.085268 23 H 0.196700 24 C -0.012229 25 C -0.086529 26 C -0.158573 27 C -0.190196 28 H 0.146278 29 C -0.169973 30 H 0.155623 31 C 0.297291 32 H 0.147486 33 H 0.149477 34 H 0.243760 35 Cl -0.797629 36 H 0.103126 37 O -0.252933 38 C -0.150717 39 H 0.138002 40 H 0.132901 41 H 0.134201 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.060167 2 C -0.020379 3 C 0.174472 4 C -0.068279 5 C 0.011538 6 C -0.021209 7 C 0.245632 8 O -0.346049 9 C 0.205555 10 C 0.010228 11 C 0.175851 12 C 0.306230 13 O -0.095904 24 C -0.012229 25 C 0.059749 26 C -0.002950 27 C -0.042710 29 C -0.020496 31 C 0.297291 35 Cl -0.797629 37 O -0.252933 38 C 0.254387 APT charges: 1 1 C -0.778494 2 C -0.265784 3 C -0.276750 4 C -0.441324 5 C -0.687092 6 C -0.767981 7 C -0.364801 8 O -0.249294 9 C -1.026095 10 C -0.573570 11 C -0.083220 12 C -0.089698 13 O -0.457950 14 H 0.708794 15 H 0.374606 16 H 1.059159 17 H 0.376014 18 H 0.255149 19 H 0.731729 20 H 0.289402 21 H 1.181077 22 H 0.473996 23 H 0.373120 24 C -0.323369 25 C -0.599791 26 C -0.606377 27 C -0.559176 28 H 0.334102 29 C -0.458207 30 H 0.319542 31 C 0.005155 32 H 0.800231 33 H 0.772077 34 H 0.246533 35 Cl -0.681700 36 H 0.441548 37 O 0.256063 38 C -1.349115 39 H 1.201496 40 H 0.258213 41 H 0.181778 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.069699 2 C -0.265784 3 C -0.276750 4 C -0.066717 5 C 0.372067 6 C 0.413097 7 C 0.076747 8 O -0.249294 9 C 0.179630 10 C 0.057593 11 C 0.206182 12 C 0.283423 13 O -0.211417 24 C -0.323369 25 C -0.265689 26 C -0.286835 27 C 0.241055 29 C 0.313870 31 C 0.005155 35 Cl -0.681700 37 O 0.256063 38 C 0.292372 Electronic spatial extent (au): = 8697.6642 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.6568 Y= 14.7140 Z= 1.4616 Tot= 15.5023 Quadrupole moment (field-independent basis, Debye-Ang): XX= -100.8833 YY= -169.5945 ZZ= -133.1285 XY= -15.6652 XZ= 7.9680 YZ= -12.6581 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.6522 YY= -35.0591 ZZ= 1.4069 XY= -15.6652 XZ= 7.9680 YZ= -12.6581 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -276.7583 YYY= 364.1943 ZZZ= 12.2460 XYY= 52.8257 XXY= 65.3434 XXZ= -28.4139 XZZ= -26.5533 YZZ= 69.6319 YYZ= 35.1043 XYZ= 9.5213 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6281.7665 YYYY= -3653.5651 ZZZZ= -519.9847 XXXY= -165.5991 XXXZ= 374.5158 YYYX= -131.6642 YYYZ= -116.3603 ZZZX= -19.1119 ZZZY= -34.4473 XXYY= -1847.0677 XXZZ= -1404.7592 YYZZ= -633.7805 XXYZ= -66.8039 YYXZ= 6.3518 ZZXY= 41.9763 N-N= 1.912174054726D+03 E-N=-7.069925510497D+03 KE= 1.378353498244D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 568.073 7.730 360.934 15.078 -29.114 287.279 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53962 LenP2D= 109493. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089328 0.000013103 0.000098396 2 6 -0.000050434 -0.000076487 0.000006135 3 6 0.000095448 -0.000062136 -0.000101051 4 6 0.000097060 -0.000066596 -0.000084749 5 6 0.000031329 0.000016595 0.000026528 6 6 -0.000038773 0.000020318 0.000117821 7 6 -0.000054511 -0.000040279 -0.000021305 8 8 -0.000000552 -0.000060916 -0.000112390 9 6 0.000072693 -0.000011238 -0.000081972 10 6 0.000099336 0.000074689 -0.000007256 11 6 -0.000029528 0.000101277 0.000063346 12 6 0.000000043 0.000108531 0.000128949 13 8 0.000101394 -0.000240643 -0.000306311 14 1 -0.000141006 0.000028566 0.000164504 15 1 0.000173270 -0.000084131 -0.000166088 16 1 0.000073568 0.000017707 0.000052600 17 1 0.000101950 0.000099812 0.000031395 18 1 0.000128999 0.000099049 0.000005686 19 1 0.000152321 -0.000020827 -0.000143873 20 1 -0.000048908 0.000067176 0.000056701 21 1 -0.000061536 0.000087285 0.000187066 22 1 0.000049969 -0.000031671 -0.000094324 23 1 -0.000059518 0.000038278 0.000021014 24 6 -0.000123709 0.000106951 0.000096365 25 6 -0.000028203 0.000017356 0.000004805 26 6 -0.000050224 0.000129399 0.000085442 27 6 -0.000027166 -0.000052681 -0.000015208 28 1 -0.000025769 -0.000023459 -0.000000567 29 6 -0.000045082 0.000058765 0.000052939 30 1 -0.000063921 0.000189254 0.000124855 31 6 -0.000006556 -0.000006439 -0.000008302 32 1 -0.000015220 -0.000106627 -0.000066546 33 1 -0.000043930 0.000071643 0.000043135 34 1 0.000143528 -0.000111836 -0.000226057 35 17 -0.000068689 -0.000101668 0.000084176 36 1 -0.000127666 -0.000099165 -0.000006920 37 8 -0.000010488 -0.000051103 -0.000038358 38 6 -0.000025282 -0.000026046 0.000000337 39 1 -0.000015939 -0.000047838 0.000007568 40 1 -0.000033535 -0.000028483 0.000037381 41 1 -0.000035434 0.000004518 -0.000015869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306311 RMS 0.000087110 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 40 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09982 NET REACTION COORDINATE UP TO THIS POINT = 0.49854 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.260111 -0.416504 0.204544 2 6 0 2.958977 -0.309709 -0.279772 3 6 0 2.201247 -1.477277 -0.408218 4 6 0 2.710945 -2.716900 -0.032818 5 6 0 4.013423 -2.799559 0.439554 6 6 0 4.791162 -1.651953 0.556312 7 6 0 2.382293 1.008662 -0.723464 8 8 0 3.124786 2.077682 -0.144357 9 6 0 2.257185 3.196896 0.001634 10 6 0 0.934552 2.594397 0.452021 11 6 0 0.868390 1.302271 -0.406949 12 6 0 0.123028 0.277120 0.334758 13 8 0 0.932956 -1.328257 -0.885442 14 1 0 4.855938 0.478638 0.301027 15 1 0 2.083936 -3.592685 -0.119373 16 1 0 4.417996 -3.762950 0.718494 17 1 0 0.073904 3.234144 0.275367 18 1 0 0.977163 2.351393 1.513479 19 1 0 2.699540 3.870914 0.731212 20 1 0 0.368729 1.529563 -1.343588 21 1 0 5.807081 -1.717892 0.920031 22 1 0 2.141425 3.723280 -0.951954 23 1 0 0.640016 -0.164154 1.178346 24 6 0 -1.266356 0.098745 0.301644 25 6 0 -1.882433 -0.661647 1.328827 26 6 0 -2.088068 0.641006 -0.713092 27 6 0 -3.238299 -0.829788 1.365495 28 1 0 -1.262415 -1.099355 2.098229 29 6 0 -3.447258 0.456314 -0.700562 30 1 0 -1.646789 1.199402 -1.524667 31 6 0 -4.038246 -0.273591 0.349449 32 1 0 -3.717634 -1.391916 2.153208 33 1 0 -4.050972 0.870540 -1.491354 34 1 0 0.360106 -2.157994 -0.751680 35 17 0 -0.814625 -3.641725 -0.540688 36 1 0 2.469686 1.067853 -1.814996 37 8 0 -5.346060 -0.490183 0.457111 38 6 0 -6.238091 0.035948 -0.537209 39 1 0 -7.231508 -0.261921 -0.221169 40 1 0 -6.170663 1.122293 -0.575432 41 1 0 -6.015160 -0.391100 -1.513958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392450 0.000000 3 C 2.395754 1.397808 0.000000 4 C 2.783537 2.432504 1.391899 0.000000 5 C 2.407288 2.797970 2.398151 1.387954 0.000000 6 C 1.389996 2.420238 2.769203 2.410081 1.391226 7 C 2.533476 1.505832 2.512379 3.803264 4.302993 8 O 2.762545 2.396970 3.682428 4.813702 4.991804 9 C 4.136369 3.587197 4.692441 5.931279 6.263675 10 C 4.492896 3.614921 4.350064 5.621434 6.210827 11 C 3.851219 2.642955 3.082596 4.437198 5.237634 12 C 4.196848 2.960511 2.819382 3.974492 4.961060 13 O 3.617917 2.347134 1.363272 2.411751 3.661915 14 H 1.079628 2.134778 3.372835 3.863148 3.387565 15 H 3.863779 3.401376 2.138257 1.080570 2.159715 16 H 3.389362 3.879451 3.377537 2.138390 1.081484 17 H 5.554870 4.603338 5.214438 6.516433 7.207797 18 H 4.489133 3.771579 4.455336 5.575360 6.074908 19 H 4.592898 4.308945 5.490878 6.631980 6.804892 20 H 4.618089 3.350226 3.643367 5.023599 5.933354 21 H 2.144446 3.396204 3.850218 3.389985 2.148970 22 H 4.792091 4.169559 5.229247 6.530321 6.927345 23 H 3.757268 2.743151 2.584360 3.503166 4.344082 24 C 5.551284 4.284661 3.874535 4.884531 6.024554 25 C 6.249397 5.113776 4.512097 5.213182 6.334240 26 C 6.500751 5.154056 4.793568 5.896510 7.098893 27 C 7.598998 6.433010 5.757947 6.396090 7.571317 28 H 5.877978 4.909031 4.292092 4.790136 5.785876 29 C 7.809261 6.465578 5.977444 6.959786 8.219631 30 H 6.363395 5.004025 4.818553 6.045898 7.203323 31 C 8.300853 7.025550 6.399546 7.188009 8.439076 32 H 8.270014 7.188025 6.449910 6.918158 8.042842 33 H 8.579432 7.211124 6.765772 7.792340 9.068213 34 H 4.376893 3.223815 1.992772 2.521028 3.895814 35 Cl 6.058908 5.040880 3.714547 3.680064 4.998016 36 H 3.080175 2.119905 2.920406 4.190313 4.735293 37 O 9.609773 8.339617 7.660612 8.373388 9.640199 38 C 10.534095 9.207161 8.574900 9.376451 10.681185 39 H 11.500541 10.190766 9.512568 10.242791 11.546629 40 H 10.572479 9.245993 8.767816 9.691068 10.960234 41 H 10.418018 9.058972 8.361327 9.151395 10.497112 6 7 8 9 10 6 C 0.000000 7 C 3.810426 0.000000 8 O 4.144625 1.424593 0.000000 9 C 5.499095 2.308634 1.423617 0.000000 10 C 5.737229 2.447912 2.328043 1.521582 0.000000 11 C 5.004343 1.574259 2.400321 2.384386 1.552996 12 C 5.055876 2.599859 3.533005 3.631899 2.458067 13 O 4.131487 2.754633 4.117492 4.797655 4.144397 14 H 2.146807 2.729365 2.398373 3.772543 4.458307 15 H 3.398833 4.650413 5.765159 6.792869 6.318826 16 H 2.149853 5.384386 6.043996 7.322735 7.254051 17 H 6.797455 3.358436 3.289598 2.200689 1.086829 18 H 5.611554 2.963315 2.726834 2.153836 1.089752 19 H 5.908259 3.226331 2.040376 1.087318 2.196047 20 H 5.769712 2.170330 3.055232 2.855852 2.162925 21 H 1.081079 4.675933 4.768019 6.131913 6.523528 22 H 6.179733 2.734845 2.080194 1.095359 2.168425 23 H 4.453367 2.833356 3.598535 3.911080 2.867735 24 C 6.310572 3.897619 4.837069 4.701477 3.330899 25 C 6.790755 5.018936 5.894611 5.812593 4.393861 26 C 7.361579 4.485466 5.437035 5.091624 3.782785 27 C 8.111903 6.271738 7.156947 6.947996 5.474684 28 H 6.271257 5.068490 5.862618 5.936420 4.602225 29 C 8.596282 5.855704 6.791904 6.367459 5.010001 30 H 7.342201 4.112397 5.044261 4.643339 3.537885 31 C 8.938742 6.634654 7.555220 7.197062 5.741481 32 H 8.661252 7.158709 8.008472 7.834854 6.358268 33 H 9.420150 6.480403 7.400209 6.887219 5.621730 34 H 4.647706 3.757358 5.094433 5.730727 4.936001 35 Cl 6.048755 5.646218 6.956123 7.516440 6.552428 36 H 4.290652 1.096623 2.059113 2.806800 3.134699 37 O 10.204058 7.960385 8.871918 8.462349 6.997196 38 C 11.211120 8.677089 9.590958 9.080289 7.679261 39 H 12.127706 9.710399 10.617555 10.101899 8.677343 40 H 11.363929 8.554991 9.354356 8.698598 7.328495 41 H 11.074852 8.549937 9.566050 9.143437 7.815163 11 12 13 14 15 11 C 0.000000 12 C 1.468546 0.000000 13 O 2.674472 2.173041 0.000000 14 H 4.132813 4.737319 4.479103 0.000000 15 H 5.051817 4.361971 2.653159 4.943319 0.000000 16 H 6.286716 5.908991 4.543770 4.284523 2.485728 17 H 2.197475 2.958028 4.785494 5.519178 7.127527 18 H 2.191012 2.534076 4.392790 4.474612 6.262845 19 H 3.353572 4.439701 5.724138 4.042604 7.537093 20 H 1.085641 2.108513 2.948793 4.893286 5.538778 21 H 5.939102 6.052362 5.212355 2.472364 4.296163 22 H 2.789074 4.195899 5.194502 4.412057 7.363413 23 H 2.171570 1.083347 2.387503 4.353949 3.940026 24 C 2.551023 1.401179 2.877930 6.134069 5.002836 25 C 3.799594 2.427206 3.643319 6.911025 5.140074 26 C 3.044937 2.473731 3.610303 7.019546 5.973463 27 C 4.955010 3.685944 4.765979 8.268116 6.177752 28 H 4.072353 2.631344 3.711380 6.569189 4.725730 29 C 4.407569 3.721684 4.733407 8.363417 6.879410 30 H 2.754270 2.727694 3.667800 6.792505 6.233559 31 C 5.208700 4.197582 5.229735 8.926069 6.979778 32 H 5.902937 4.565427 5.555667 8.968594 6.608042 33 H 5.055932 4.594464 5.481001 9.093913 7.709721 34 H 3.514346 2.677001 1.017110 5.317191 2.330181 35 Cl 5.224320 4.123462 2.919765 7.059827 2.929431 36 H 2.145157 3.279254 2.994487 3.243289 4.974390 37 O 6.525249 5.524006 6.475404 10.249085 8.072341 38 C 7.219599 6.425132 7.307957 11.134455 9.088328 39 H 8.251640 7.395189 8.260558 12.121365 9.893526 40 H 7.043369 6.415084 7.520818 11.080091 9.517217 41 H 7.174694 6.445279 7.039149 11.055831 8.819885 16 17 18 19 20 16 H 0.000000 17 H 8.247838 0.000000 18 H 7.060916 1.768629 0.000000 19 H 7.824904 2.739933 2.426410 0.000000 20 H 6.975632 2.369290 3.034540 3.901205 0.000000 21 H 2.480411 7.603129 6.343451 6.397438 6.726486 22 H 8.001051 2.453612 3.052203 1.779420 2.847495 23 H 5.237932 3.561501 2.560071 4.552290 3.049988 24 C 6.884643 3.409943 3.402403 5.490184 2.725349 25 C 7.048830 4.484888 4.158100 6.472691 4.124431 26 C 7.985809 3.517889 4.156764 5.953109 2.687547 27 C 8.224409 5.354868 5.283175 7.599792 5.090807 28 H 6.423821 4.887514 4.155155 6.501492 4.627953 29 C 9.037595 4.589919 5.298000 7.175834 4.015856 30 H 8.150971 3.215755 4.176427 5.578221 2.050392 31 C 9.155318 5.405504 5.779259 7.919622 5.053629 32 H 8.594689 6.269169 6.038438 8.420188 6.120538 33 H 9.903336 5.071738 6.041862 7.714367 4.471006 34 H 4.604755 5.496534 5.083924 6.634730 3.734769 35 Cl 5.383359 6.980902 6.583887 8.390877 5.365369 36 H 5.792335 3.847364 3.867021 3.793831 2.202141 37 O 10.301267 6.578727 7.012390 9.155652 6.323029 38 C 11.382469 7.122501 7.850255 9.808012 6.821378 39 H 12.200456 8.114066 8.787531 10.798753 7.888779 40 H 11.732840 6.646683 7.547560 9.377779 6.596937 41 H 11.189457 7.308952 8.098101 9.957487 6.668733 21 22 23 24 25 21 H 0.000000 22 H 6.822589 0.000000 23 H 5.401795 4.680230 0.000000 24 C 7.329126 5.130471 2.114705 0.000000 25 C 7.772477 6.373459 2.575440 1.418750 0.000000 26 C 8.400290 5.238901 3.415884 1.413841 2.430765 27 C 9.099784 7.419059 3.939469 2.425389 1.366743 28 H 7.193644 6.644363 2.310851 2.159439 1.080736 29 C 9.643458 6.478398 4.541044 2.426645 2.795877 30 H 8.369429 4.587868 3.794080 2.166006 3.414887 31 C 9.967048 7.473751 4.752387 2.797194 2.399437 32 H 9.609744 8.374714 4.631076 3.414546 2.140294 33 H 10.473584 6.839215 5.495749 3.400675 3.873444 34 H 5.714704 6.148381 2.789040 2.974515 3.405370 35 Cl 7.048533 7.946739 4.143012 3.860660 3.676433 36 H 5.136045 2.811386 3.718283 4.401971 5.640544 37 O 11.230054 8.706386 6.038176 4.124923 3.575751 38 C 12.259106 9.164318 7.091651 5.042397 4.789622 39 H 13.169169 10.211158 7.995567 5.998871 5.583446 40 H 12.400380 8.717666 7.149548 5.086171 5.019717 41 H 12.142902 9.152806 7.182713 5.107592 5.023350 26 27 28 29 30 26 C 0.000000 27 C 2.794063 0.000000 28 H 3.407944 2.124542 0.000000 29 C 1.371737 2.442604 3.876451 0.000000 30 H 1.079438 3.873441 4.307830 2.114950 0.000000 31 C 2.401806 1.407701 3.383098 1.408741 3.376548 32 H 3.873491 1.079927 2.473199 3.410727 4.952786 33 H 2.123998 3.422446 4.953952 1.077685 2.426799 34 H 3.718796 4.381219 3.446052 4.618791 3.987135 35 Cl 4.471371 4.173094 3.691617 4.873421 5.009712 36 H 4.708452 6.804238 5.825694 6.051956 4.128798 37 O 3.641905 2.320161 4.443029 2.416922 4.524018 38 C 4.197585 3.656300 5.743848 2.827038 4.838258 39 H 5.245211 4.334247 6.458403 3.881525 5.918079 40 H 4.113170 4.022012 6.014572 2.806443 4.623032 41 H 4.138681 4.024258 6.011497 2.823800 4.648922 31 32 33 34 35 31 C 0.000000 32 H 2.146390 0.000000 33 H 2.167429 4.302633 0.000000 34 H 4.910088 5.064900 5.401550 0.000000 35 Cl 4.746409 4.554797 5.633670 1.904197 0.000000 36 H 6.988381 7.751131 6.531666 3.998382 5.881384 37 O 1.329992 2.518261 2.706535 6.066555 5.609074 38 C 2.391922 3.953460 2.527929 6.956693 6.552806 39 H 3.243866 4.388835 3.607167 7.842777 7.259584 40 H 2.711291 4.447930 2.322797 7.310423 7.168279 41 H 2.719243 4.441663 2.334584 6.659354 6.209620 36 37 38 39 40 36 H 0.000000 37 O 8.287088 0.000000 38 C 8.861318 1.435690 0.000000 39 H 9.920774 2.016701 1.084198 0.000000 40 H 8.728982 2.084753 1.089106 1.779591 0.000000 41 H 8.614626 2.083897 1.089086 1.779746 1.787560 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4080575 0.1587223 0.1218659 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1911.1206710464 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1911.0289416724 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53946 LenP2D= 109456. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.08D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000749 -0.001372 -0.000411 Rot= 1.000000 0.000239 -0.000058 0.000056 Ang= 0.03 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 27018003. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2997. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2997 2947. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 2997. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 2980 722. Error on total polarization charges = 0.01951 SCF Done: E(RB3LYP) = -1383.68454634 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.59496888D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.42127 -19.19582 -19.16947 -19.14503 -10.28061 Alpha occ. eigenvalues -- -10.26510 -10.24787 -10.24300 -10.23662 -10.22775 Alpha occ. eigenvalues -- -10.21657 -10.21339 -10.21118 -10.21087 -10.20257 Alpha occ. eigenvalues -- -10.19765 -10.19344 -10.19060 -10.18135 -10.18090 Alpha occ. eigenvalues -- -10.17810 -10.17546 -9.35424 -7.11067 -7.10977 Alpha occ. eigenvalues -- -7.10971 -1.10789 -1.07105 -1.05929 -0.89931 Alpha occ. eigenvalues -- -0.86572 -0.84933 -0.79704 -0.79149 -0.78882 Alpha occ. eigenvalues -- -0.74944 -0.74762 -0.72846 -0.71497 -0.68750 Alpha occ. eigenvalues -- -0.65221 -0.64226 -0.62770 -0.61370 -0.60874 Alpha occ. eigenvalues -- -0.57829 -0.56586 -0.55243 -0.53959 -0.52409 Alpha occ. eigenvalues -- -0.50748 -0.49775 -0.49613 -0.49500 -0.47723 Alpha occ. eigenvalues -- -0.47287 -0.46935 -0.46025 -0.45141 -0.44270 Alpha occ. eigenvalues -- -0.43757 -0.43121 -0.42151 -0.41783 -0.41361 Alpha occ. eigenvalues -- -0.40805 -0.39264 -0.38801 -0.37745 -0.37068 Alpha occ. eigenvalues -- -0.36485 -0.36183 -0.35413 -0.35099 -0.34583 Alpha occ. eigenvalues -- -0.33812 -0.29423 -0.28218 -0.27325 -0.26252 Alpha occ. eigenvalues -- -0.25928 -0.25402 -0.25268 -0.23788 Alpha virt. eigenvalues -- -0.11855 -0.03852 -0.02351 -0.00808 0.00231 Alpha virt. eigenvalues -- 0.03024 0.04285 0.04550 0.05345 0.05897 Alpha virt. eigenvalues -- 0.06228 0.07221 0.07545 0.08600 0.09074 Alpha virt. eigenvalues -- 0.09363 0.09757 0.09939 0.10557 0.11218 Alpha virt. eigenvalues -- 0.11557 0.11926 0.12297 0.12402 0.12704 Alpha virt. eigenvalues -- 0.13389 0.13769 0.14220 0.14689 0.15196 Alpha virt. eigenvalues -- 0.15902 0.16839 0.17366 0.17626 0.18176 Alpha virt. eigenvalues -- 0.18990 0.19186 0.19526 0.19898 0.20576 Alpha virt. eigenvalues -- 0.20874 0.21317 0.21971 0.22075 0.22342 Alpha virt. eigenvalues -- 0.22782 0.23077 0.23851 0.24411 0.24501 Alpha virt. eigenvalues -- 0.24960 0.25440 0.25714 0.27008 0.27166 Alpha virt. eigenvalues -- 0.27932 0.28285 0.28795 0.29204 0.29972 Alpha virt. eigenvalues -- 0.30169 0.31009 0.31236 0.31736 0.32291 Alpha virt. eigenvalues -- 0.32579 0.32907 0.33078 0.33394 0.34050 Alpha virt. eigenvalues -- 0.34731 0.34878 0.35648 0.35964 0.36271 Alpha virt. eigenvalues -- 0.36573 0.36969 0.37089 0.37624 0.38188 Alpha virt. eigenvalues -- 0.38228 0.38954 0.39130 0.39721 0.39797 Alpha virt. eigenvalues -- 0.40572 0.40962 0.41115 0.41492 0.41771 Alpha virt. eigenvalues -- 0.42041 0.42297 0.42706 0.43305 0.43571 Alpha virt. eigenvalues -- 0.43854 0.43886 0.44292 0.44568 0.44825 Alpha virt. eigenvalues -- 0.45545 0.45788 0.46165 0.46380 0.46666 Alpha virt. eigenvalues -- 0.46850 0.47395 0.47819 0.48839 0.49307 Alpha virt. eigenvalues -- 0.49701 0.49898 0.50266 0.50460 0.51103 Alpha virt. eigenvalues -- 0.51652 0.52234 0.52671 0.52942 0.53437 Alpha virt. eigenvalues -- 0.54806 0.54922 0.56983 0.57517 0.58348 Alpha virt. eigenvalues -- 0.58869 0.59053 0.59753 0.60712 0.60978 Alpha virt. eigenvalues -- 0.61455 0.61738 0.62236 0.62413 0.63474 Alpha virt. eigenvalues -- 0.63880 0.64229 0.64644 0.65842 0.65944 Alpha virt. eigenvalues -- 0.66365 0.67016 0.67500 0.68081 0.68379 Alpha virt. eigenvalues -- 0.68746 0.69595 0.70504 0.71148 0.71829 Alpha virt. eigenvalues -- 0.71956 0.72474 0.72897 0.73335 0.74267 Alpha virt. eigenvalues -- 0.74922 0.75108 0.75733 0.76565 0.76882 Alpha virt. eigenvalues -- 0.77449 0.78128 0.78965 0.79960 0.80017 Alpha virt. eigenvalues -- 0.80654 0.81325 0.82292 0.82423 0.82893 Alpha virt. eigenvalues -- 0.83818 0.84542 0.85057 0.85519 0.86058 Alpha virt. eigenvalues -- 0.86432 0.87044 0.87570 0.88284 0.88696 Alpha virt. eigenvalues -- 0.89045 0.89907 0.91296 0.91570 0.92535 Alpha virt. eigenvalues -- 0.93256 0.93308 0.94286 0.94533 0.95198 Alpha virt. eigenvalues -- 0.95977 0.96176 0.96833 0.97573 0.98053 Alpha virt. eigenvalues -- 0.98450 0.98606 0.99304 0.99973 1.00439 Alpha virt. eigenvalues -- 1.01021 1.01763 1.02456 1.03008 1.03749 Alpha virt. eigenvalues -- 1.04032 1.04956 1.05452 1.05713 1.05825 Alpha virt. eigenvalues -- 1.07031 1.07521 1.08362 1.08871 1.09485 Alpha virt. eigenvalues -- 1.09934 1.10633 1.11929 1.13272 1.13924 Alpha virt. eigenvalues -- 1.13979 1.14998 1.15153 1.15969 1.16479 Alpha virt. eigenvalues -- 1.17036 1.17664 1.17915 1.18671 1.19181 Alpha virt. eigenvalues -- 1.20763 1.21208 1.21785 1.22093 1.22723 Alpha virt. eigenvalues -- 1.23151 1.23636 1.23990 1.25165 1.25498 Alpha virt. eigenvalues -- 1.25664 1.26986 1.28290 1.28566 1.29333 Alpha virt. eigenvalues -- 1.29435 1.30076 1.30208 1.31149 1.31666 Alpha virt. eigenvalues -- 1.32071 1.32679 1.33219 1.34155 1.34712 Alpha virt. eigenvalues -- 1.35470 1.35816 1.36121 1.36873 1.37569 Alpha virt. eigenvalues -- 1.38291 1.38440 1.39271 1.39900 1.40251 Alpha virt. eigenvalues -- 1.40564 1.41198 1.41320 1.41858 1.42161 Alpha virt. eigenvalues -- 1.43688 1.43978 1.44512 1.45625 1.45905 Alpha virt. eigenvalues -- 1.46607 1.47138 1.47747 1.48117 1.49058 Alpha virt. eigenvalues -- 1.49415 1.50041 1.51239 1.51520 1.52313 Alpha virt. eigenvalues -- 1.52577 1.52984 1.53406 1.54451 1.55393 Alpha virt. eigenvalues -- 1.55988 1.56211 1.57164 1.57350 1.58223 Alpha virt. eigenvalues -- 1.58571 1.58983 1.60104 1.61011 1.61972 Alpha virt. eigenvalues -- 1.62508 1.63398 1.63884 1.65020 1.65895 Alpha virt. eigenvalues -- 1.66452 1.67285 1.67426 1.68409 1.69020 Alpha virt. eigenvalues -- 1.69635 1.70278 1.71276 1.72115 1.72843 Alpha virt. eigenvalues -- 1.74569 1.75329 1.76113 1.76380 1.78627 Alpha virt. eigenvalues -- 1.79469 1.79852 1.81357 1.81778 1.82802 Alpha virt. eigenvalues -- 1.83547 1.84286 1.85445 1.85939 1.86341 Alpha virt. eigenvalues -- 1.88458 1.89604 1.89719 1.90923 1.91601 Alpha virt. eigenvalues -- 1.92260 1.92465 1.92826 1.93264 1.95861 Alpha virt. eigenvalues -- 1.96921 1.97252 1.98044 1.99270 1.99615 Alpha virt. eigenvalues -- 2.00587 2.00936 2.02213 2.02432 2.03644 Alpha virt. eigenvalues -- 2.04820 2.06165 2.06766 2.07783 2.08633 Alpha virt. eigenvalues -- 2.09687 2.10667 2.12264 2.14084 2.14387 Alpha virt. eigenvalues -- 2.14836 2.16214 2.16512 2.16800 2.17319 Alpha virt. eigenvalues -- 2.17437 2.18232 2.18737 2.19184 2.20451 Alpha virt. eigenvalues -- 2.20793 2.20954 2.22118 2.24658 2.25113 Alpha virt. eigenvalues -- 2.25796 2.26672 2.26974 2.27727 2.28340 Alpha virt. 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Alpha virt. eigenvalues -- 3.35996 3.36038 3.37430 3.37787 3.38364 Alpha virt. eigenvalues -- 3.38837 3.39319 3.39873 3.40186 3.40928 Alpha virt. eigenvalues -- 3.42107 3.42585 3.44179 3.44288 3.45200 Alpha virt. eigenvalues -- 3.45828 3.46177 3.46634 3.47154 3.47650 Alpha virt. eigenvalues -- 3.48070 3.48980 3.49416 3.50150 3.51331 Alpha virt. eigenvalues -- 3.51524 3.51911 3.52587 3.53624 3.54324 Alpha virt. eigenvalues -- 3.54810 3.55413 3.56433 3.56811 3.58049 Alpha virt. eigenvalues -- 3.58414 3.59090 3.59620 3.60523 3.60878 Alpha virt. eigenvalues -- 3.61737 3.62537 3.63226 3.63973 3.64560 Alpha virt. eigenvalues -- 3.65828 3.66858 3.67507 3.68233 3.68484 Alpha virt. eigenvalues -- 3.68749 3.69354 3.69665 3.71381 3.72019 Alpha virt. eigenvalues -- 3.73599 3.74183 3.74525 3.74904 3.75564 Alpha virt. eigenvalues -- 3.76347 3.77186 3.77603 3.78492 3.78968 Alpha virt. eigenvalues -- 3.79247 3.79969 3.80499 3.81062 3.81402 Alpha virt. eigenvalues -- 3.81976 3.83230 3.83439 3.84365 3.85122 Alpha virt. eigenvalues -- 3.85775 3.86021 3.86530 3.87564 3.87719 Alpha virt. eigenvalues -- 3.88141 3.89006 3.89525 3.90294 3.91255 Alpha virt. eigenvalues -- 3.91379 3.93094 3.93899 3.94939 3.95387 Alpha virt. eigenvalues -- 3.95565 3.96172 3.96846 3.97520 3.98250 Alpha virt. eigenvalues -- 3.98966 3.99173 4.00863 4.01134 4.01534 Alpha virt. eigenvalues -- 4.02980 4.04109 4.04378 4.05786 4.06061 Alpha virt. eigenvalues -- 4.07002 4.07607 4.07789 4.08449 4.09298 Alpha virt. eigenvalues -- 4.10155 4.10738 4.11089 4.11733 4.12317 Alpha virt. eigenvalues -- 4.12873 4.14994 4.15359 4.15971 4.17683 Alpha virt. eigenvalues -- 4.17910 4.18494 4.19042 4.19586 4.20067 Alpha virt. eigenvalues -- 4.20873 4.21341 4.21529 4.22276 4.22775 Alpha virt. eigenvalues -- 4.23201 4.23876 4.24595 4.25035 4.25880 Alpha virt. eigenvalues -- 4.26273 4.27162 4.27320 4.28711 4.29435 Alpha virt. eigenvalues -- 4.29967 4.30339 4.30757 4.31872 4.32609 Alpha virt. eigenvalues -- 4.33174 4.34249 4.34968 4.36279 4.36667 Alpha virt. eigenvalues -- 4.37919 4.38962 4.39632 4.40721 4.40810 Alpha virt. eigenvalues -- 4.42592 4.43876 4.45067 4.46512 4.47586 Alpha virt. eigenvalues -- 4.48683 4.50429 4.50481 4.50746 4.52541 Alpha virt. eigenvalues -- 4.52962 4.53813 4.55002 4.55887 4.56127 Alpha virt. eigenvalues -- 4.56494 4.57601 4.58870 4.60142 4.62522 Alpha virt. eigenvalues -- 4.63155 4.63654 4.65172 4.66543 4.67297 Alpha virt. eigenvalues -- 4.67801 4.68249 4.69281 4.70087 4.71316 Alpha virt. eigenvalues -- 4.71958 4.72293 4.72860 4.73555 4.74245 Alpha virt. eigenvalues -- 4.75545 4.75947 4.77387 4.77579 4.78566 Alpha virt. eigenvalues -- 4.80260 4.80277 4.81300 4.82604 4.83628 Alpha virt. eigenvalues -- 4.85123 4.86354 4.88454 4.90444 4.91023 Alpha virt. eigenvalues -- 4.92143 4.93325 4.95189 4.95855 4.96511 Alpha virt. eigenvalues -- 4.96720 4.97898 4.99458 4.99964 5.00960 Alpha virt. eigenvalues -- 5.02192 5.02710 5.03594 5.05676 5.07406 Alpha virt. eigenvalues -- 5.08640 5.11121 5.11764 5.13121 5.13446 Alpha virt. eigenvalues -- 5.14604 5.15048 5.17007 5.18514 5.19235 Alpha virt. eigenvalues -- 5.19842 5.21734 5.22402 5.23523 5.24653 Alpha virt. eigenvalues -- 5.25364 5.26074 5.26960 5.29126 5.29920 Alpha virt. eigenvalues -- 5.31087 5.31707 5.32951 5.34754 5.35122 Alpha virt. eigenvalues -- 5.36395 5.37840 5.38373 5.39032 5.41133 Alpha virt. eigenvalues -- 5.41946 5.43648 5.45025 5.45818 5.48243 Alpha virt. eigenvalues -- 5.49195 5.52601 5.53099 5.54062 5.54904 Alpha virt. eigenvalues -- 5.55788 5.55845 5.58621 5.59536 5.60214 Alpha virt. eigenvalues -- 5.62286 5.62915 5.65541 5.67218 5.68901 Alpha virt. eigenvalues -- 5.70619 5.71875 5.73149 5.74437 5.76510 Alpha virt. eigenvalues -- 5.78566 5.80799 5.85502 5.86049 5.90085 Alpha virt. eigenvalues -- 5.91065 5.93961 5.97012 5.98395 6.03402 Alpha virt. eigenvalues -- 6.05599 6.08085 6.09530 6.16827 6.26209 Alpha virt. eigenvalues -- 6.28015 6.31791 6.36574 6.38516 6.42615 Alpha virt. eigenvalues -- 6.49399 6.56050 6.67769 6.75257 6.79150 Alpha virt. eigenvalues -- 6.81690 6.83895 6.87418 6.90495 6.91383 Alpha virt. eigenvalues -- 6.94009 6.95133 7.04671 7.19114 7.28938 Alpha virt. eigenvalues -- 7.36263 7.40271 7.46806 7.48253 7.58392 Alpha virt. eigenvalues -- 8.12923 8.13562 8.16682 8.20541 8.26650 Alpha virt. eigenvalues -- 10.77825 10.82431 11.00891 22.59988 22.78279 Alpha virt. eigenvalues -- 22.97363 23.08549 23.11228 23.13857 23.17473 Alpha virt. eigenvalues -- 23.20903 23.21478 23.25784 23.27392 23.28288 Alpha virt. eigenvalues -- 23.32521 23.39960 23.48225 23.56271 24.01996 Alpha virt. eigenvalues -- 24.05637 24.93130 44.26807 44.32095 44.44922 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.399075 0.080842 0.151856 -0.227766 0.121432 0.319808 2 C 0.080842 6.013216 -0.079908 0.224237 -0.233103 0.118068 3 C 0.151856 -0.079908 5.515288 0.125719 0.208284 -0.211341 4 C -0.227766 0.224237 0.125719 5.410691 0.201034 0.126690 5 C 0.121432 -0.233103 0.208284 0.201034 5.190115 0.316854 6 C 0.319808 0.118068 -0.211341 0.126690 0.316854 5.115057 7 C -0.099208 0.188461 -0.056032 -0.004750 -0.003078 0.006648 8 O 0.032625 -0.125435 0.000993 -0.000318 0.000501 -0.000649 9 C -0.002602 0.000405 0.001101 0.000019 -0.000005 -0.000032 10 C 0.001036 0.002463 0.003190 0.000060 0.000020 -0.000036 11 C 0.045422 0.113686 -0.088230 0.005484 -0.000872 -0.000387 12 C -0.013216 -0.053058 -0.019509 -0.005766 0.000913 0.000325 13 O 0.005082 -0.132482 0.342414 -0.076122 0.011201 -0.001869 14 H 0.446181 -0.059037 0.011704 -0.005655 0.012920 -0.039677 15 H -0.010023 0.032298 -0.093555 0.442769 -0.065544 0.020553 16 H 0.007530 -0.002163 0.008201 -0.032021 0.422034 -0.033997 17 H -0.000199 -0.000646 0.000001 0.000005 -0.000001 0.000004 18 H 0.000555 -0.002490 0.000522 -0.000047 0.000008 -0.000006 19 H -0.000695 0.002247 0.000012 0.000002 -0.000003 -0.000017 20 H -0.001063 0.000443 0.001258 0.000207 -0.000031 0.000064 21 H -0.044012 0.013199 -0.003833 0.011200 -0.039470 0.432325 22 H 0.000125 -0.003512 0.000265 -0.000002 -0.000001 0.000016 23 H -0.004776 0.000535 0.002620 0.007836 -0.001547 0.000993 24 C 0.001161 -0.010441 0.011829 -0.002987 0.000798 -0.000409 25 C -0.000155 0.001652 -0.000347 0.000688 -0.000103 0.000042 26 C -0.000216 -0.004214 0.006938 0.000372 -0.000009 0.000002 27 C 0.000017 -0.000562 -0.000206 -0.000105 0.000031 -0.000006 28 H -0.000065 0.000275 0.000164 0.000597 -0.000061 0.000017 29 C 0.000005 -0.000067 -0.000345 -0.000030 0.000003 -0.000001 30 H -0.000017 -0.000251 0.000296 0.000011 0.000000 0.000000 31 C -0.000003 0.000040 0.000190 0.000013 -0.000002 0.000000 32 H 0.000000 -0.000002 -0.000003 -0.000001 0.000000 -0.000000 33 H 0.000000 0.000001 -0.000006 -0.000000 0.000000 -0.000000 34 H 0.000768 0.005035 -0.024762 -0.008823 0.003277 -0.000608 35 Cl -0.000592 0.001835 -0.000308 -0.010921 -0.005586 0.000604 36 H -0.006888 -0.071694 0.010204 0.001442 -0.000394 0.000939 37 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C 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0.412034 -0.000037 -0.033575 -0.052874 -0.013083 12 C -0.001603 -0.005821 0.000026 0.006154 0.403731 0.235141 13 O 0.000008 -0.000264 0.000014 -0.000018 -0.018888 -0.016072 14 H -0.000274 -0.000055 -0.004480 0.000035 -0.000087 0.000036 15 H -0.000000 0.000003 -0.000025 0.000000 0.000312 -0.001246 16 H -0.000000 -0.000000 -0.003708 -0.000000 -0.000002 0.000007 17 H 0.001474 -0.008501 0.000000 -0.002761 0.000123 0.003777 18 H -0.011810 0.005929 -0.000000 0.008544 0.001736 -0.006256 19 H 0.587390 -0.000511 0.000001 -0.042714 -0.000124 0.000055 20 H -0.000511 0.564071 0.000000 0.004387 0.003329 -0.018709 21 H 0.000001 0.000000 0.492292 -0.000000 0.000002 -0.000002 22 H -0.042714 0.004387 -0.000000 0.633035 0.000190 -0.000489 23 H -0.000124 0.003329 0.000002 0.000190 0.468312 -0.020842 24 C 0.000055 -0.018709 -0.000002 -0.000489 -0.020842 5.397059 25 C -0.000002 0.000172 0.000000 0.000003 -0.004041 0.275878 26 C -0.000003 0.003153 -0.000000 0.000053 0.017046 0.184014 27 C 0.000000 -0.000045 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-0.004214 -0.000562 0.000275 -0.000067 -0.000251 3 C -0.000347 0.006938 -0.000206 0.000164 -0.000345 0.000296 4 C 0.000688 0.000372 -0.000105 0.000597 -0.000030 0.000011 5 C -0.000103 -0.000009 0.000031 -0.000061 0.000003 0.000000 6 C 0.000042 0.000002 -0.000006 0.000017 -0.000001 0.000000 7 C -0.001485 -0.000181 0.000376 -0.000170 -0.000017 0.000072 8 O 0.000035 0.000137 0.000002 -0.000001 0.000001 0.000037 9 C -0.000065 0.000690 0.000005 0.000002 -0.000003 0.000121 10 C 0.000028 -0.005039 0.000459 -0.000039 0.000202 -0.001078 11 C 0.009345 -0.029532 -0.002257 0.000764 0.002428 -0.001102 12 C -0.050289 -0.118921 -0.015482 -0.002958 0.010667 -0.001675 13 O 0.001316 0.002740 0.000512 -0.000779 0.000774 -0.000150 14 H -0.000003 -0.000002 0.000000 -0.000000 0.000000 -0.000000 15 H 0.000470 -0.000094 -0.000143 0.000077 -0.000007 -0.000002 16 H -0.000002 0.000000 0.000000 -0.000001 0.000000 0.000000 17 H 0.000143 -0.000355 0.000060 -0.000006 -0.000013 0.000419 18 H -0.000166 0.001045 -0.000016 0.000014 -0.000040 0.000001 19 H -0.000002 -0.000003 0.000000 0.000000 0.000000 -0.000004 20 H 0.000172 0.003153 -0.000045 0.000024 0.001136 0.003232 21 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000003 0.000053 0.000000 -0.000000 0.000005 0.000037 23 H -0.004041 0.017046 -0.001485 0.004807 -0.001335 0.000238 24 C 0.275878 0.184014 0.055707 -0.042431 0.092944 -0.022927 25 C 5.132844 0.041775 0.342414 0.428947 -0.113106 0.001603 26 C 0.041775 5.433695 -0.132952 0.011028 0.167580 0.412458 27 C 0.342414 -0.132952 5.167632 -0.033224 0.120867 0.001679 28 H 0.428947 0.011028 -0.033224 0.483503 -0.004988 -0.000277 29 C -0.113106 0.167580 0.120867 -0.004988 5.402713 -0.012921 30 H 0.001603 0.412458 0.001679 -0.000277 -0.012921 0.465098 31 C 0.077319 0.185785 0.264058 0.012888 0.132098 0.001159 32 H -0.033427 -0.006765 0.437079 -0.006634 0.018526 0.000058 33 H -0.000417 -0.029844 0.004648 0.000018 0.437722 -0.002505 34 H 0.001871 0.001575 0.000122 -0.000161 -0.000312 0.000216 35 Cl -0.028551 0.010247 0.027849 0.002179 0.000560 0.000226 36 H 0.000032 0.000422 -0.000000 -0.000000 -0.000001 0.000084 37 O 0.001679 0.014682 -0.052167 -0.000138 -0.087411 -0.000068 38 C -0.000417 -0.005695 0.001347 0.000023 -0.008442 -0.000100 39 H 0.000116 0.000535 -0.001111 0.000000 -0.001058 0.000002 40 H -0.000523 -0.002713 0.003208 -0.000003 0.005656 -0.000030 41 H -0.000029 -0.001684 0.001348 -0.000001 0.004400 0.000006 31 32 33 34 35 36 1 C -0.000003 0.000000 0.000000 0.000768 -0.000592 -0.006888 2 C 0.000040 -0.000002 0.000001 0.005035 0.001835 -0.071694 3 C 0.000190 -0.000003 -0.000006 -0.024762 -0.000308 0.010204 4 C 0.000013 -0.000001 -0.000000 -0.008823 -0.010921 0.001442 5 C -0.000002 0.000000 0.000000 0.003277 -0.005586 -0.000394 6 C 0.000000 -0.000000 -0.000000 -0.000608 0.000604 0.000939 7 C -0.000060 0.000001 0.000001 -0.001349 0.000958 0.470537 8 O 0.000000 0.000000 -0.000000 0.000002 0.000000 -0.039856 9 C -0.000000 0.000000 -0.000000 -0.000017 0.000004 -0.000894 10 C -0.000007 -0.000002 -0.000002 -0.000004 -0.000000 0.007350 11 C -0.000712 0.000019 0.000122 -0.002939 0.000137 -0.113674 12 C -0.006183 -0.000390 -0.000471 0.000954 -0.009601 0.017928 13 O 0.000134 -0.000002 -0.000006 0.304110 -0.063184 0.001483 14 H -0.000000 0.000000 0.000000 0.000032 -0.000002 0.000809 15 H 0.000015 -0.000002 -0.000000 -0.000212 0.041773 0.000071 16 H -0.000000 0.000000 0.000000 -0.000044 -0.000155 -0.000001 17 H -0.000047 0.000001 0.000008 0.000005 -0.000000 -0.000012 18 H 0.000015 -0.000002 -0.000000 -0.000002 0.000001 0.000428 19 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.001556 20 H 0.000054 0.000000 -0.000005 -0.000148 0.000014 -0.005874 21 H 0.000000 -0.000000 -0.000000 -0.000007 0.000003 0.000011 22 H 0.000001 -0.000000 -0.000000 -0.000000 -0.000000 0.009328 23 H 0.000776 -0.000075 -0.000001 -0.000834 -0.000840 0.000904 24 C -0.144023 0.012822 0.009333 0.000748 0.009683 0.000195 25 C 0.077319 -0.033427 -0.000417 0.001871 -0.028551 0.000032 26 C 0.185785 -0.006765 -0.029844 0.001575 0.010247 0.000422 27 C 0.264058 0.437079 0.004648 0.000122 0.027849 -0.000000 28 H 0.012888 -0.006634 0.000018 -0.000161 0.002179 -0.000000 29 C 0.132098 0.018526 0.437722 -0.000312 0.000560 -0.000001 30 H 0.001159 0.000058 -0.002505 0.000216 0.000226 0.000084 31 C 4.968642 -0.071311 -0.041833 0.000092 -0.006608 0.000002 32 H -0.071311 0.491054 0.000005 0.000007 0.000483 0.000000 33 H -0.041833 0.000005 0.475839 -0.000004 0.000003 -0.000000 34 H 0.000092 0.000007 -0.000004 0.375760 0.102704 0.000009 35 Cl -0.006608 0.000483 0.000003 0.102704 17.728025 -0.000001 36 H 0.000002 0.000000 -0.000000 0.000009 -0.000001 0.615404 37 O 0.400961 0.010917 -0.008570 -0.000000 -0.000027 0.000000 38 C -0.059028 -0.000432 0.003420 -0.000000 -0.000024 0.000000 39 H 0.003492 -0.000224 -0.000560 -0.000000 0.000000 0.000000 40 H -0.009029 0.000186 0.001858 0.000000 0.000001 0.000000 41 H -0.007706 0.000125 0.001310 -0.000000 0.000002 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 4 C 0.000000 0.000000 0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 11 C -0.000004 0.000003 -0.000000 0.000000 0.000001 12 C 0.000071 0.000044 -0.000001 -0.000002 -0.000001 13 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 0.000000 0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.002088 0.000928 -0.000078 0.000435 0.000104 25 C 0.001679 -0.000417 0.000116 -0.000523 -0.000029 26 C 0.014682 -0.005695 0.000535 -0.002713 -0.001684 27 C -0.052167 0.001347 -0.001111 0.003208 0.001348 28 H -0.000138 0.000023 0.000000 -0.000003 -0.000001 29 C -0.087411 -0.008442 -0.001058 0.005656 0.004400 30 H -0.000068 -0.000100 0.000002 -0.000030 0.000006 31 C 0.400961 -0.059028 0.003492 -0.009029 -0.007706 32 H 0.010917 -0.000432 -0.000224 0.000186 0.000125 33 H -0.008570 0.003420 -0.000560 0.001858 0.001310 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000027 -0.000024 0.000000 0.000001 0.000002 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.842073 0.235601 -0.027646 -0.038881 -0.038084 38 C 0.235601 4.760039 0.404426 0.409018 0.410324 39 H -0.027646 0.404426 0.522371 -0.019388 -0.019277 40 H -0.038881 0.409018 -0.019388 0.551304 -0.034593 41 H -0.038084 0.410324 -0.019277 -0.034593 0.548835 Mulliken charges: 1 1 C -0.202028 2 C -0.019873 3 C 0.175333 4 C -0.183761 5 C -0.139615 6 C -0.169972 7 C 0.142440 8 O -0.345685 9 C 0.017944 10 C -0.193977 11 C 0.089751 12 C 0.108451 13 O -0.345766 14 H 0.142296 15 H 0.112605 16 H 0.151053 17 H 0.104547 18 H 0.101052 19 H 0.102461 20 H 0.086426 21 H 0.146945 22 H 0.085236 23 H 0.195017 24 C -0.009632 25 C -0.085245 26 C -0.157757 27 C -0.189659 28 H 0.146610 29 C -0.168191 30 H 0.156056 31 C 0.298816 32 H 0.147989 33 H 0.149933 34 H 0.242941 35 Cl -0.800887 36 H 0.103266 37 O -0.250901 38 C -0.151035 39 H 0.138400 40 H 0.133494 41 H 0.134920 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059732 2 C -0.019873 3 C 0.175333 4 C -0.071156 5 C 0.011438 6 C -0.023027 7 C 0.245707 8 O -0.345685 9 C 0.205641 10 C 0.011622 11 C 0.176176 12 C 0.303469 13 O -0.102825 24 C -0.009632 25 C 0.061365 26 C -0.001701 27 C -0.041669 29 C -0.018257 31 C 0.298816 35 Cl -0.800887 37 O -0.250901 38 C 0.255779 Electronic spatial extent (au): = 8706.4336 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9439 Y= 14.8898 Z= 1.5030 Tot= 15.7609 Quadrupole moment (field-independent basis, Debye-Ang): XX= -100.3041 YY= -169.9881 ZZ= -133.1039 XY= -15.5609 XZ= 7.9994 YZ= -12.6617 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 34.1613 YY= -35.5227 ZZ= 1.3614 XY= -15.5609 XZ= 7.9994 YZ= -12.6617 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -283.9595 YYY= 366.9884 ZZZ= 12.2873 XYY= 52.8840 XXY= 66.3154 XXZ= -28.1678 XZZ= -26.8924 YZZ= 69.7598 YYZ= 35.0182 XYZ= 9.7654 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6265.3633 YYYY= -3670.1356 ZZZZ= -521.0125 XXXY= -161.7954 XXXZ= 375.9515 YYYX= -132.5656 YYYZ= -116.1297 ZZZX= -18.8608 ZZZY= -34.2718 XXYY= -1849.6917 XXZZ= -1404.2698 YYZZ= -635.1357 XXYZ= -66.6503 YYXZ= 6.1539 ZZXY= 42.0532 N-N= 1.911028941672D+03 E-N=-7.067654037535D+03 KE= 1.378353766342D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 572.834 9.049 361.257 15.426 -28.981 287.125 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53946 LenP2D= 109456. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082597 0.000013328 0.000110482 2 6 -0.000047148 -0.000058538 0.000006054 3 6 0.000075346 -0.000067773 -0.000099499 4 6 0.000082478 -0.000060167 -0.000090467 5 6 0.000035864 0.000008683 0.000032990 6 6 -0.000037562 0.000029432 0.000129170 7 6 -0.000056082 -0.000047125 -0.000024605 8 8 0.000011567 -0.000052056 -0.000127632 9 6 0.000077667 -0.000008432 -0.000096718 10 6 0.000095067 0.000067216 -0.000000449 11 6 -0.000031571 0.000070974 0.000054365 12 6 0.000012235 0.000088282 0.000118149 13 8 0.000101765 -0.000139502 -0.000274987 14 1 -0.000137764 0.000038080 0.000179600 15 1 0.000156759 -0.000091929 -0.000173885 16 1 0.000067991 0.000015582 0.000051221 17 1 0.000103041 0.000095438 0.000042513 18 1 0.000145658 0.000094859 0.000009469 19 1 0.000158341 -0.000011695 -0.000154018 20 1 -0.000049706 0.000068085 0.000057178 21 1 -0.000063431 0.000087142 0.000207318 22 1 0.000039095 -0.000030996 -0.000106028 23 1 -0.000062894 0.000040042 -0.000003919 24 6 -0.000102994 0.000095929 0.000080232 25 6 -0.000025158 0.000004308 0.000007542 26 6 -0.000046749 0.000132981 0.000087390 27 6 -0.000022855 -0.000055556 -0.000016807 28 1 -0.000023400 -0.000032506 -0.000005256 29 6 -0.000040945 0.000069701 0.000051596 30 1 -0.000060158 0.000198087 0.000127757 31 6 -0.000012189 -0.000008878 -0.000002374 32 1 -0.000015256 -0.000119055 -0.000066237 33 1 -0.000042227 0.000084286 0.000055256 34 1 0.000103306 -0.000148969 -0.000211558 35 17 -0.000057331 -0.000097203 0.000070696 36 1 -0.000129476 -0.000109977 -0.000021014 37 8 -0.000009243 -0.000057035 -0.000034224 38 6 -0.000025695 -0.000028594 -0.000000274 39 1 -0.000015078 -0.000054806 0.000005330 40 1 -0.000037229 -0.000028792 0.000042744 41 1 -0.000031443 0.000007149 -0.000017102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274987 RMS 0.000084710 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 40 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09993 NET REACTION COORDINATE UP TO THIS POINT = 0.59847 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.255802 -0.415613 0.211235 2 6 0 2.956735 -0.312007 -0.279416 3 6 0 2.202892 -1.481763 -0.414470 4 6 0 2.715413 -2.720195 -0.037897 5 6 0 4.015488 -2.799550 0.441651 6 6 0 4.789193 -1.649793 0.563961 7 6 0 2.379373 1.005644 -0.724830 8 8 0 3.126053 2.075168 -0.152056 9 6 0 2.261820 3.196441 -0.004435 10 6 0 0.939649 2.597972 0.452557 11 6 0 0.866744 1.304479 -0.404738 12 6 0 0.118553 0.285167 0.340557 13 8 0 0.938275 -1.336411 -0.899638 14 1 0 4.848409 0.481206 0.311662 15 1 0 2.092014 -3.598123 -0.129431 16 1 0 4.421612 -3.762119 0.721309 17 1 0 0.079666 3.239241 0.278119 18 1 0 0.985916 2.356516 1.514195 19 1 0 2.708655 3.870630 0.722310 20 1 0 0.365905 1.533430 -1.340339 21 1 0 5.803604 -1.712967 0.932434 22 1 0 2.143228 3.721570 -0.958360 23 1 0 0.637960 -0.163799 1.178674 24 6 0 -1.268292 0.104004 0.305522 25 6 0 -1.884102 -0.662310 1.329583 26 6 0 -2.090984 0.648629 -0.708419 27 6 0 -3.239246 -0.833011 1.364578 28 1 0 -1.263632 -1.101572 2.097691 29 6 0 -3.449131 0.460751 -0.697854 30 1 0 -1.650002 1.210860 -1.517476 31 6 0 -4.039503 -0.274331 0.349610 32 1 0 -3.718497 -1.399007 2.149555 33 1 0 -4.053322 0.875806 -1.487835 34 1 0 0.366769 -2.164560 -0.763218 35 17 0 -0.817580 -3.647170 -0.537193 36 1 0 2.462379 1.061288 -1.816902 37 8 0 -5.346144 -0.493594 0.455364 38 6 0 -6.239599 0.034271 -0.537315 39 1 0 -7.232371 -0.265245 -0.220946 40 1 0 -6.172897 1.120678 -0.572826 41 1 0 -6.016804 -0.390611 -1.514972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392497 0.000000 3 C 2.396377 1.398159 0.000000 4 C 2.783157 2.432270 1.392192 0.000000 5 C 2.407073 2.797993 2.398961 1.387969 0.000000 6 C 1.390008 2.420508 2.770292 2.410095 1.391230 7 C 2.533214 1.505969 2.512899 3.803508 4.303144 8 O 2.759039 2.396558 3.684134 4.814266 4.990636 9 C 4.131514 3.587162 4.696508 5.934092 6.263086 10 C 4.487404 3.615577 4.357953 5.628213 6.212418 11 C 3.850176 2.645146 3.090069 4.444114 5.241566 12 C 4.198172 2.965849 2.834885 3.989875 4.971096 13 O 3.617719 2.346968 1.362266 2.411571 3.661839 14 H 1.079607 2.134711 3.373318 3.862749 3.387331 15 H 3.863470 3.401293 2.138345 1.080630 2.159538 16 H 3.389214 3.879508 3.378275 2.138484 1.081520 17 H 5.550004 4.604317 5.222609 6.523948 7.210023 18 H 4.480464 3.771231 4.464657 5.583291 6.075662 19 H 4.585492 4.308068 5.495105 6.634526 6.802785 20 H 4.619247 3.353147 3.650088 5.030891 5.938826 21 H 2.144515 3.396458 3.851329 3.390129 2.149160 22 H 4.790324 4.170432 5.232021 6.532303 6.927510 23 H 3.753416 2.743121 2.593097 3.511555 4.347193 24 C 5.549280 4.285566 3.883576 4.895298 6.030547 25 C 6.245798 5.113247 4.518489 5.221152 6.337301 26 C 6.500774 5.156193 4.802326 5.907624 7.106447 27 C 7.594746 6.431511 5.762183 6.402059 7.572993 28 H 5.873109 4.907703 4.297940 4.797236 5.787461 29 C 7.807717 6.465861 5.983229 6.968182 8.224875 30 H 6.364934 5.007389 4.828212 6.057986 7.212444 31 C 8.297662 7.024560 6.403843 7.194533 8.442043 32 H 8.265204 7.186111 6.453210 6.922837 8.043195 33 H 8.578820 7.211940 6.771296 7.800597 9.073965 34 H 4.374123 3.220860 1.989769 2.520108 3.894620 35 Cl 6.061544 5.043334 3.718508 3.686546 5.003513 36 H 3.083982 2.119951 2.915691 4.186705 4.734900 37 O 9.605366 8.337307 7.662965 8.377933 9.641462 38 C 10.531675 9.206464 8.578409 9.382364 10.684369 39 H 11.497283 10.189382 9.515333 10.247863 11.548856 40 H 10.570369 9.246018 8.772206 9.697448 10.963600 41 H 10.416662 9.058542 8.364515 9.157528 10.501344 6 7 8 9 10 6 C 0.000000 7 C 3.810453 0.000000 8 O 4.141744 1.424599 0.000000 9 C 5.495149 2.309195 1.423357 0.000000 10 C 5.733664 2.448378 2.327927 1.521559 0.000000 11 C 5.005168 1.574741 2.400477 2.384534 1.553510 12 C 5.060519 2.601046 3.534378 3.631547 2.456789 13 O 4.131573 2.755456 4.121179 4.806236 4.160264 14 H 2.146699 2.728642 2.392124 3.763358 4.447354 15 H 3.398758 4.650993 5.766799 6.797835 6.329158 16 H 2.149836 5.384572 6.042777 7.322087 7.255828 17 H 6.794409 3.359094 3.289467 2.200787 1.086842 18 H 5.605209 2.963075 2.726855 2.153983 1.089733 19 H 5.901591 3.226575 2.040202 1.087360 2.195862 20 H 5.772758 2.170591 3.053508 2.853898 2.162615 21 H 1.081107 4.675759 4.763965 6.125703 6.517095 22 H 6.178198 2.736158 2.080076 1.095353 2.168354 23 H 4.451830 2.832568 3.602002 3.915084 2.871522 24 C 6.311555 3.896157 4.837885 4.703289 3.334141 25 C 6.789268 5.017958 5.898364 5.818783 4.401385 26 C 7.364681 4.484620 5.437097 5.092528 3.785834 27 C 8.109497 6.270180 7.160636 6.955027 5.483301 28 H 6.268139 5.067392 5.867058 5.943119 4.609505 29 C 8.597474 5.853981 6.792443 6.370227 5.015231 30 H 7.347037 4.111724 5.042034 4.640494 3.537146 31 C 8.937769 6.632852 7.557580 7.202658 5.749146 32 H 8.657817 7.157405 8.013436 7.843596 6.368199 33 H 9.422239 6.479090 7.400419 6.889618 5.626787 34 H 4.645882 3.755295 5.095337 5.736489 4.948536 35 Cl 6.052930 5.648397 6.960296 7.523400 6.562717 36 H 4.293312 1.096635 2.059158 2.807871 3.135370 37 O 10.201650 7.957650 8.873873 8.468111 7.004926 38 C 11.210849 8.675564 9.593182 9.086111 7.687263 39 H 12.126461 9.708486 10.619757 10.107909 8.685248 40 H 11.363767 8.554394 9.357274 8.704959 7.336356 41 H 11.075968 8.548078 9.567102 9.147911 7.822725 11 12 13 14 15 11 C 0.000000 12 C 1.467737 0.000000 13 O 2.687813 2.199896 0.000000 14 H 4.128519 4.734005 4.478853 0.000000 15 H 5.060888 4.381252 2.653238 4.942995 0.000000 16 H 6.290905 5.919612 4.543695 4.284364 2.485494 17 H 2.197519 2.954990 4.802178 5.508974 7.138990 18 H 2.191641 2.533818 4.412093 4.458894 6.275562 19 H 3.353805 4.439585 5.733955 4.029315 7.542412 20 H 1.085636 2.108258 2.959360 4.891740 5.547845 21 H 5.938484 6.054970 5.212456 2.472276 4.296192 22 H 2.788949 4.194682 5.199859 4.408052 7.366658 23 H 2.171491 1.083418 2.405117 4.346910 3.952214 24 C 2.550292 1.399067 2.897611 6.128324 5.018624 25 C 3.800432 2.426214 3.659187 6.904383 5.153369 26 C 3.044752 2.472753 3.626756 7.015965 5.988956 27 C 4.955652 3.684258 4.778260 8.261111 6.188718 28 H 4.073049 2.630779 3.726597 6.561413 4.738481 29 C 4.407331 3.719878 4.745507 8.358751 6.892158 30 H 2.753354 2.727083 3.683679 6.790250 6.249453 31 C 5.208929 4.195539 5.240889 8.920048 6.990892 32 H 5.904039 4.564194 5.566599 8.961302 6.617547 33 H 5.056076 4.593083 5.491441 9.090364 7.721817 34 H 3.523168 2.698349 1.015412 5.314183 2.330935 35 Cl 5.231952 4.136431 2.924723 7.061691 2.938437 36 H 2.144621 3.278797 2.985502 3.249680 4.969390 37 O 6.524785 5.521102 6.483850 10.242061 8.081231 38 C 7.220188 6.423372 7.316552 11.129441 9.098156 39 H 8.251877 7.392857 8.268464 12.115532 9.902556 40 H 7.044045 6.412074 7.530794 11.075217 9.527456 41 H 7.175596 6.445329 7.046013 11.052127 8.829540 16 17 18 19 20 16 H 0.000000 17 H 8.250330 0.000000 18 H 7.061896 1.768721 0.000000 19 H 7.822601 2.739989 2.426408 0.000000 20 H 6.981546 2.368782 3.034838 3.899423 0.000000 21 H 2.480624 7.597102 6.333187 6.387442 6.728533 22 H 8.001120 2.453529 3.052257 1.779489 2.844774 23 H 5.241480 3.564179 2.566249 4.557704 3.049594 24 C 6.891647 3.412836 3.408248 5.493386 2.724466 25 C 7.052719 4.492668 4.169460 6.481493 4.124596 26 C 7.994543 3.520831 4.162235 5.955234 2.686726 27 C 8.226920 5.364588 5.295985 7.610142 5.090553 28 H 6.426114 4.894686 4.166450 6.511031 4.628031 29 C 9.044073 4.596187 5.306291 7.180701 4.014714 30 H 8.161322 3.214070 4.177514 5.575743 2.049223 31 C 9.159328 5.414596 5.790720 7.928256 5.052875 32 H 8.595671 6.280259 6.053026 8.432934 6.120530 33 H 9.910357 5.077993 6.049678 7.718682 4.470324 34 H 4.604103 5.510705 5.100008 6.641893 3.742753 35 Cl 5.389450 6.992313 6.595835 8.398691 5.374412 36 H 5.791922 3.848365 3.867010 3.794820 2.201189 37 O 10.303546 6.588239 7.024189 9.165015 6.321462 38 C 11.386753 7.132312 7.861907 9.817105 6.820925 39 H 12.203741 8.123816 8.799124 10.808293 7.888098 40 H 11.737125 6.656347 7.558541 9.387309 6.596618 41 H 11.195023 7.318329 8.109293 9.964800 6.668688 21 22 23 24 25 21 H 0.000000 22 H 6.819652 0.000000 23 H 5.398559 4.682824 0.000000 24 C 7.328446 5.130560 2.113743 0.000000 25 C 7.769326 6.377498 2.575283 1.419564 0.000000 26 C 8.402026 5.237746 3.415888 1.414748 2.432039 27 C 9.095834 7.423696 3.938925 2.425748 1.366300 28 H 7.188703 6.648973 2.310857 2.159932 1.080705 29 C 9.643443 6.478833 4.540455 2.426950 2.796620 30 H 8.372996 4.583107 3.793901 2.166599 3.416038 31 C 9.964743 7.476909 4.751655 2.797265 2.399297 32 H 9.604705 8.380886 4.631097 3.415114 2.140112 33 H 10.474657 6.839294 5.495377 3.401205 3.874166 34 H 5.712997 6.151456 2.801345 2.993663 3.420963 35 Cl 7.052731 7.952490 4.146887 3.870997 3.678547 36 H 5.139954 2.813548 3.715214 4.397611 5.635872 37 O 11.226369 8.709588 6.036675 4.124131 3.574697 38 C 12.257722 9.167619 7.091168 5.042730 4.789665 39 H 13.166732 10.214712 7.994457 5.998646 5.582632 40 H 12.398867 8.721881 7.148804 5.085299 5.019160 41 H 12.143330 9.154560 7.182830 5.109521 5.024394 26 27 28 29 30 26 C 0.000000 27 C 2.794830 0.000000 28 H 3.409100 2.124295 0.000000 29 C 1.371121 2.443665 3.877155 0.000000 30 H 1.079417 3.874188 4.308834 2.114546 0.000000 31 C 2.401668 1.408082 3.383131 1.409279 3.376613 32 H 3.874226 1.079918 2.473362 3.411597 4.953503 33 H 2.123646 3.423307 4.954633 1.077677 2.426744 34 H 3.735985 4.393618 3.460195 4.632238 4.003715 35 Cl 4.483833 4.171413 3.690751 4.881177 5.025369 36 H 4.704480 6.798434 5.821096 6.046392 4.125979 37 O 3.640760 2.319676 4.442272 2.416474 4.523133 38 C 4.197347 3.656706 5.744010 2.827432 4.838334 39 H 5.244680 4.333739 6.457660 3.881678 5.918000 40 H 4.111354 4.022032 6.014227 2.805358 4.621371 41 H 4.140363 4.025215 6.012440 2.825853 4.651201 31 32 33 34 35 31 C 0.000000 32 H 2.146565 0.000000 33 H 2.167766 4.303195 0.000000 34 H 4.922051 5.075403 5.413511 0.000000 35 Cl 4.747974 4.548425 5.641902 1.910995 0.000000 36 H 6.982272 7.745260 6.526641 3.988474 5.879231 37 O 1.329125 2.517795 2.706043 6.075727 5.606970 38 C 2.392132 3.953418 2.528137 6.966348 6.553725 39 H 3.243459 4.387710 3.607404 7.851649 7.258580 40 H 2.710776 4.447948 2.321594 7.320947 7.170290 41 H 2.720277 4.441603 2.336623 6.667986 6.212339 36 37 38 39 40 36 H 0.000000 37 O 8.279727 0.000000 38 C 8.855311 1.436076 0.000000 39 H 9.914381 2.016777 1.084157 0.000000 40 H 8.724634 2.084842 1.089031 1.779632 0.000000 41 H 8.607886 2.083894 1.089026 1.779839 1.787735 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4071329 0.1586323 0.1217578 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1910.0778661243 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1909.9862192609 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53937 LenP2D= 109409. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.10D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000614 -0.001252 -0.000552 Rot= 1.000000 0.000223 -0.000055 0.000043 Ang= 0.03 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 27018003. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2977. Iteration 1 A*A^-1 deviation from orthogonality is 4.23D-15 for 2980 725. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2977. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2993 2944. Error on total polarization charges = 0.01952 SCF Done: E(RB3LYP) = -1383.68463722 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.60957273D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.42078 -19.19683 -19.16740 -19.14500 -10.28177 Alpha occ. eigenvalues -- -10.26438 -10.24787 -10.24246 -10.23706 -10.22780 Alpha occ. eigenvalues -- -10.21736 -10.21415 -10.21158 -10.21132 -10.20326 Alpha occ. eigenvalues -- -10.19825 -10.19367 -10.19010 -10.18101 -10.18050 Alpha occ. eigenvalues -- -10.17757 -10.17500 -9.35373 -7.11015 -7.10927 Alpha occ. eigenvalues -- -7.10921 -1.10895 -1.06976 -1.05925 -0.89986 Alpha occ. eigenvalues -- -0.86521 -0.84954 -0.79737 -0.79130 -0.78954 Alpha occ. eigenvalues -- -0.74934 -0.74747 -0.72852 -0.71431 -0.68769 Alpha occ. eigenvalues -- -0.65263 -0.64189 -0.62774 -0.61354 -0.60875 Alpha occ. eigenvalues -- -0.57827 -0.56631 -0.55189 -0.53996 -0.52429 Alpha occ. eigenvalues -- -0.50760 -0.49757 -0.49673 -0.49480 -0.47719 Alpha occ. eigenvalues -- -0.47301 -0.46873 -0.46080 -0.45130 -0.44268 Alpha occ. eigenvalues -- -0.43714 -0.43105 -0.42134 -0.41802 -0.41387 Alpha occ. eigenvalues -- -0.40782 -0.39278 -0.38812 -0.37768 -0.37053 Alpha occ. eigenvalues -- -0.36521 -0.36177 -0.35436 -0.35066 -0.34543 Alpha occ. eigenvalues -- -0.33804 -0.29490 -0.28237 -0.27351 -0.26215 Alpha occ. eigenvalues -- -0.25892 -0.25357 -0.25227 -0.23721 Alpha virt. eigenvalues -- -0.12015 -0.03892 -0.02309 -0.00764 0.00164 Alpha virt. eigenvalues -- 0.03016 0.04272 0.04553 0.05330 0.05908 Alpha virt. eigenvalues -- 0.06222 0.07212 0.07538 0.08603 0.09074 Alpha virt. eigenvalues -- 0.09354 0.09742 0.09929 0.10547 0.11198 Alpha virt. eigenvalues -- 0.11551 0.11933 0.12288 0.12413 0.12671 Alpha virt. eigenvalues -- 0.13380 0.13758 0.14228 0.14674 0.15201 Alpha virt. eigenvalues -- 0.15880 0.16820 0.17359 0.17615 0.18183 Alpha virt. eigenvalues -- 0.18977 0.19201 0.19532 0.19895 0.20577 Alpha virt. eigenvalues -- 0.20891 0.21326 0.21966 0.22068 0.22349 Alpha virt. eigenvalues -- 0.22773 0.23081 0.23824 0.24422 0.24500 Alpha virt. eigenvalues -- 0.24985 0.25445 0.25702 0.27034 0.27154 Alpha virt. eigenvalues -- 0.27939 0.28263 0.28804 0.29187 0.29996 Alpha virt. eigenvalues -- 0.30182 0.31017 0.31221 0.31746 0.32289 Alpha virt. eigenvalues -- 0.32564 0.32912 0.33114 0.33391 0.34035 Alpha virt. eigenvalues -- 0.34769 0.34880 0.35637 0.35974 0.36292 Alpha virt. eigenvalues -- 0.36565 0.36966 0.37097 0.37637 0.38178 Alpha virt. eigenvalues -- 0.38201 0.38942 0.39125 0.39709 0.39797 Alpha virt. eigenvalues -- 0.40597 0.40961 0.41108 0.41490 0.41779 Alpha virt. eigenvalues -- 0.42035 0.42299 0.42666 0.43292 0.43562 Alpha virt. eigenvalues -- 0.43856 0.43904 0.44258 0.44558 0.44812 Alpha virt. eigenvalues -- 0.45529 0.45801 0.46148 0.46386 0.46656 Alpha virt. eigenvalues -- 0.46846 0.47407 0.47825 0.48840 0.49301 Alpha virt. eigenvalues -- 0.49673 0.49931 0.50256 0.50497 0.51117 Alpha virt. eigenvalues -- 0.51650 0.52198 0.52677 0.52874 0.53398 Alpha virt. eigenvalues -- 0.54762 0.54865 0.56963 0.57486 0.58280 Alpha virt. eigenvalues -- 0.58842 0.59032 0.59730 0.60632 0.60948 Alpha virt. eigenvalues -- 0.61426 0.61722 0.62175 0.62386 0.63442 Alpha virt. eigenvalues -- 0.63867 0.64191 0.64684 0.65799 0.65923 Alpha virt. eigenvalues -- 0.66380 0.67035 0.67509 0.68036 0.68382 Alpha virt. eigenvalues -- 0.68687 0.69586 0.70497 0.71152 0.71762 Alpha virt. eigenvalues -- 0.71945 0.72473 0.72920 0.73289 0.74299 Alpha virt. eigenvalues -- 0.74860 0.75037 0.75697 0.76539 0.76865 Alpha virt. eigenvalues -- 0.77423 0.78112 0.78916 0.79931 0.79974 Alpha virt. eigenvalues -- 0.80592 0.81327 0.82282 0.82365 0.82869 Alpha virt. eigenvalues -- 0.83807 0.84466 0.85022 0.85459 0.86053 Alpha virt. eigenvalues -- 0.86398 0.87026 0.87565 0.88256 0.88698 Alpha virt. eigenvalues -- 0.89000 0.89923 0.91248 0.91564 0.92524 Alpha virt. eigenvalues -- 0.93237 0.93330 0.94242 0.94507 0.95144 Alpha virt. eigenvalues -- 0.95951 0.96132 0.96805 0.97576 0.97999 Alpha virt. eigenvalues -- 0.98397 0.98573 0.99325 0.99920 1.00408 Alpha virt. eigenvalues -- 1.01015 1.01663 1.02406 1.02961 1.03745 Alpha virt. eigenvalues -- 1.03991 1.04887 1.05397 1.05639 1.05811 Alpha virt. eigenvalues -- 1.07030 1.07457 1.08296 1.08896 1.09479 Alpha virt. eigenvalues -- 1.09880 1.10576 1.11932 1.13245 1.13912 Alpha virt. eigenvalues -- 1.13970 1.14981 1.15168 1.15945 1.16370 Alpha virt. eigenvalues -- 1.17038 1.17627 1.17895 1.18577 1.19180 Alpha virt. eigenvalues -- 1.20739 1.21200 1.21780 1.22107 1.22724 Alpha virt. eigenvalues -- 1.23097 1.23599 1.23938 1.25107 1.25442 Alpha virt. eigenvalues -- 1.25608 1.26963 1.28302 1.28549 1.29325 Alpha virt. eigenvalues -- 1.29461 1.30082 1.30151 1.31177 1.31602 Alpha virt. eigenvalues -- 1.32059 1.32662 1.33201 1.34182 1.34692 Alpha virt. eigenvalues -- 1.35472 1.35742 1.36052 1.36834 1.37497 Alpha virt. eigenvalues -- 1.38239 1.38409 1.39273 1.39897 1.40219 Alpha virt. eigenvalues -- 1.40535 1.41251 1.41312 1.41835 1.42157 Alpha virt. eigenvalues -- 1.43694 1.43984 1.44508 1.45597 1.45871 Alpha virt. eigenvalues -- 1.46602 1.47156 1.47806 1.48095 1.49002 Alpha virt. eigenvalues -- 1.49435 1.49979 1.51153 1.51507 1.52219 Alpha virt. eigenvalues -- 1.52597 1.53014 1.53391 1.54462 1.55383 Alpha virt. eigenvalues -- 1.55994 1.56116 1.57230 1.57329 1.58214 Alpha virt. eigenvalues -- 1.58591 1.58932 1.60066 1.60973 1.62005 Alpha virt. eigenvalues -- 1.62455 1.63443 1.63929 1.64958 1.65930 Alpha virt. eigenvalues -- 1.66395 1.67238 1.67374 1.68363 1.69012 Alpha virt. eigenvalues -- 1.69660 1.70250 1.71235 1.72061 1.72879 Alpha virt. eigenvalues -- 1.74573 1.75222 1.76094 1.76364 1.78593 Alpha virt. eigenvalues -- 1.79418 1.79845 1.81386 1.81829 1.82882 Alpha virt. eigenvalues -- 1.83558 1.84227 1.85415 1.85926 1.86361 Alpha virt. eigenvalues -- 1.88422 1.89558 1.89692 1.90903 1.91545 Alpha virt. eigenvalues -- 1.92223 1.92460 1.92786 1.93275 1.95859 Alpha virt. eigenvalues -- 1.96955 1.97182 1.98015 1.99215 1.99598 Alpha virt. eigenvalues -- 2.00522 2.01044 2.02076 2.02417 2.03556 Alpha virt. eigenvalues -- 2.04764 2.06102 2.06803 2.07734 2.08537 Alpha virt. eigenvalues -- 2.09601 2.10632 2.12190 2.14123 2.14358 Alpha virt. eigenvalues -- 2.14798 2.16251 2.16545 2.16753 2.17229 Alpha virt. eigenvalues -- 2.17428 2.18215 2.18700 2.19196 2.20363 Alpha virt. eigenvalues -- 2.20716 2.20903 2.22094 2.24675 2.25056 Alpha virt. eigenvalues -- 2.25776 2.26508 2.26983 2.27507 2.28349 Alpha virt. 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virt. eigenvalues -- 2.91694 2.92852 2.93933 2.94048 2.95017 Alpha virt. eigenvalues -- 2.95141 2.95956 2.96333 2.96945 2.97700 Alpha virt. eigenvalues -- 2.98189 2.98691 2.99219 2.99821 3.00839 Alpha virt. eigenvalues -- 3.00849 3.01948 3.02780 3.02870 3.03203 Alpha virt. eigenvalues -- 3.03458 3.04045 3.04805 3.05204 3.05395 Alpha virt. eigenvalues -- 3.06028 3.06482 3.07034 3.07369 3.08319 Alpha virt. eigenvalues -- 3.08972 3.09437 3.10632 3.11492 3.11685 Alpha virt. eigenvalues -- 3.12760 3.13229 3.13311 3.14076 3.14323 Alpha virt. eigenvalues -- 3.14515 3.15766 3.16481 3.16791 3.17567 Alpha virt. eigenvalues -- 3.18273 3.18637 3.19159 3.20035 3.20186 Alpha virt. eigenvalues -- 3.20926 3.21174 3.22354 3.22499 3.22795 Alpha virt. eigenvalues -- 3.23365 3.24265 3.25733 3.25965 3.26425 Alpha virt. eigenvalues -- 3.26583 3.27426 3.28177 3.28915 3.29164 Alpha virt. eigenvalues -- 3.29667 3.30095 3.30409 3.30684 3.31382 Alpha virt. eigenvalues -- 3.32507 3.33711 3.34322 3.34808 3.35671 Alpha virt. eigenvalues -- 3.35955 3.36023 3.37408 3.37716 3.38332 Alpha virt. eigenvalues -- 3.38841 3.39252 3.39844 3.40206 3.40859 Alpha virt. eigenvalues -- 3.42103 3.42556 3.44108 3.44269 3.45192 Alpha virt. eigenvalues -- 3.45791 3.46057 3.46604 3.47098 3.47559 Alpha virt. eigenvalues -- 3.48052 3.48948 3.49356 3.50019 3.51266 Alpha virt. eigenvalues -- 3.51505 3.51880 3.52539 3.53609 3.54199 Alpha virt. eigenvalues -- 3.54729 3.55373 3.56382 3.56768 3.58014 Alpha virt. eigenvalues -- 3.58372 3.58996 3.59481 3.60484 3.60794 Alpha virt. eigenvalues -- 3.61723 3.62565 3.63188 3.63868 3.64542 Alpha virt. eigenvalues -- 3.65790 3.66870 3.67374 3.68214 3.68405 Alpha virt. eigenvalues -- 3.68633 3.69305 3.69639 3.71245 3.71977 Alpha virt. eigenvalues -- 3.73520 3.74098 3.74449 3.74888 3.75475 Alpha virt. eigenvalues -- 3.76355 3.77193 3.77573 3.78287 3.78942 Alpha virt. eigenvalues -- 3.79269 3.79961 3.80501 3.81033 3.81345 Alpha virt. eigenvalues -- 3.81879 3.83128 3.83447 3.84329 3.85088 Alpha virt. eigenvalues -- 3.85710 3.85941 3.86410 3.87579 3.87679 Alpha virt. eigenvalues -- 3.88182 3.89037 3.89349 3.90240 3.91217 Alpha virt. eigenvalues -- 3.91368 3.93043 3.93785 3.94865 3.95291 Alpha virt. eigenvalues -- 3.95552 3.96135 3.96748 3.97457 3.98183 Alpha virt. eigenvalues -- 3.98875 3.99026 4.00800 4.01036 4.01540 Alpha virt. eigenvalues -- 4.03009 4.04012 4.04321 4.05671 4.06016 Alpha virt. eigenvalues -- 4.07026 4.07515 4.07774 4.08411 4.09254 Alpha virt. eigenvalues -- 4.10106 4.10685 4.10995 4.11662 4.12263 Alpha virt. eigenvalues -- 4.12880 4.14942 4.15284 4.15890 4.17576 Alpha virt. eigenvalues -- 4.17840 4.18405 4.18942 4.19674 4.19937 Alpha virt. eigenvalues -- 4.20839 4.21244 4.21454 4.22297 4.22715 Alpha virt. eigenvalues -- 4.23192 4.23810 4.24569 4.24962 4.25902 Alpha virt. eigenvalues -- 4.26168 4.27132 4.27213 4.28616 4.29406 Alpha virt. eigenvalues -- 4.29954 4.30278 4.30731 4.31818 4.32518 Alpha virt. eigenvalues -- 4.33104 4.34198 4.34864 4.36191 4.36573 Alpha virt. eigenvalues -- 4.37873 4.38956 4.39628 4.40823 4.40862 Alpha virt. eigenvalues -- 4.42562 4.43876 4.45031 4.46470 4.47548 Alpha virt. eigenvalues -- 4.48666 4.50406 4.50454 4.50708 4.52466 Alpha virt. eigenvalues -- 4.52847 4.53704 4.54863 4.55753 4.56067 Alpha virt. eigenvalues -- 4.56508 4.57560 4.58867 4.60150 4.62481 Alpha virt. eigenvalues -- 4.63136 4.63573 4.65115 4.66466 4.67317 Alpha virt. eigenvalues -- 4.67738 4.68258 4.69218 4.70012 4.71244 Alpha virt. eigenvalues -- 4.71909 4.72270 4.72802 4.73561 4.74159 Alpha virt. eigenvalues -- 4.75479 4.75936 4.77427 4.77475 4.78534 Alpha virt. eigenvalues -- 4.80240 4.80319 4.81293 4.82518 4.83595 Alpha virt. eigenvalues -- 4.85119 4.86361 4.88514 4.90394 4.91010 Alpha virt. eigenvalues -- 4.92140 4.93265 4.95138 4.95822 4.96463 Alpha virt. eigenvalues -- 4.96718 4.97807 4.99363 4.99922 5.00940 Alpha virt. eigenvalues -- 5.02123 5.02631 5.03531 5.05634 5.07348 Alpha virt. eigenvalues -- 5.08663 5.11098 5.11740 5.13129 5.13423 Alpha virt. eigenvalues -- 5.14561 5.15088 5.16845 5.18379 5.19103 Alpha virt. eigenvalues -- 5.19833 5.21575 5.22404 5.23583 5.24674 Alpha virt. eigenvalues -- 5.25330 5.26192 5.26910 5.29117 5.29902 Alpha virt. eigenvalues -- 5.31039 5.31686 5.32884 5.34759 5.35031 Alpha virt. eigenvalues -- 5.36326 5.37790 5.38391 5.38990 5.41074 Alpha virt. eigenvalues -- 5.41906 5.43599 5.44982 5.45770 5.48180 Alpha virt. eigenvalues -- 5.49200 5.52475 5.53052 5.53985 5.54987 Alpha virt. eigenvalues -- 5.55716 5.55834 5.58281 5.59485 5.60166 Alpha virt. eigenvalues -- 5.62204 5.63020 5.65452 5.67194 5.68799 Alpha virt. eigenvalues -- 5.70603 5.71892 5.73080 5.74421 5.76496 Alpha virt. eigenvalues -- 5.78578 5.80743 5.85428 5.86042 5.90048 Alpha virt. eigenvalues -- 5.91113 5.93996 5.97004 5.98490 6.03521 Alpha virt. eigenvalues -- 6.05611 6.08208 6.09538 6.16924 6.26145 Alpha virt. eigenvalues -- 6.28016 6.31813 6.37082 6.38644 6.42695 Alpha virt. eigenvalues -- 6.49389 6.56302 6.67669 6.74545 6.79120 Alpha virt. eigenvalues -- 6.81705 6.83845 6.87154 6.90525 6.91319 Alpha virt. eigenvalues -- 6.93954 6.94958 7.04688 7.18767 7.28885 Alpha virt. eigenvalues -- 7.36220 7.40376 7.46758 7.48142 7.58412 Alpha virt. eigenvalues -- 8.12974 8.13558 8.16683 8.20454 8.26744 Alpha virt. eigenvalues -- 10.77852 10.82468 11.00515 22.60078 22.78483 Alpha virt. eigenvalues -- 22.97344 23.08488 23.11133 23.13857 23.17247 Alpha virt. eigenvalues -- 23.20874 23.21502 23.25820 23.27426 23.28344 Alpha virt. eigenvalues -- 23.32819 23.40019 23.48224 23.56200 24.01979 Alpha virt. eigenvalues -- 24.05651 24.92140 44.26464 44.32018 44.45042 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.397791 0.080032 0.155919 -0.231003 0.123342 0.317774 2 C 0.080032 6.025379 -0.091884 0.230202 -0.235931 0.120182 3 C 0.155919 -0.091884 5.527177 0.115773 0.214203 -0.215094 4 C -0.231003 0.230202 0.115773 5.422169 0.194345 0.130790 5 C 0.123342 -0.235931 0.214203 0.194345 5.195849 0.312927 6 C 0.317774 0.120182 -0.215094 0.130790 0.312927 5.119895 7 C -0.097582 0.187255 -0.054925 -0.005133 -0.002900 0.006428 8 O 0.032625 -0.126099 0.001170 -0.000316 0.000504 -0.000621 9 C -0.002664 0.000559 0.001123 0.000029 -0.000007 -0.000027 10 C 0.001085 0.002042 0.003113 0.000032 0.000024 -0.000039 11 C 0.043915 0.112721 -0.087202 0.006241 -0.001046 -0.000229 12 C -0.012694 -0.052802 -0.019366 -0.005924 0.000954 0.000247 13 O 0.005061 -0.135448 0.345945 -0.076720 0.011242 -0.001891 14 H 0.445912 -0.058900 0.011900 -0.005758 0.013003 -0.039818 15 H -0.010229 0.032891 -0.095202 0.444135 -0.066486 0.020920 16 H 0.007656 -0.002288 0.008439 -0.032391 0.422421 -0.034315 17 H -0.000197 -0.000625 0.000003 0.000004 -0.000001 0.000004 18 H 0.000578 -0.002478 0.000517 -0.000046 0.000008 -0.000005 19 H -0.000707 0.002269 0.000012 0.000002 -0.000003 -0.000018 20 H -0.001033 0.000647 0.001174 0.000205 -0.000031 0.000064 21 H -0.044107 0.013188 -0.003885 0.011277 -0.039599 0.432556 22 H 0.000151 -0.003481 0.000264 -0.000002 -0.000001 0.000017 23 H -0.004672 0.000975 0.002231 0.007692 -0.001516 0.000992 24 C 0.001214 -0.011241 0.012232 -0.003094 0.000820 -0.000422 25 C -0.000157 0.001721 -0.000310 0.000703 -0.000106 0.000042 26 C -0.000215 -0.004137 0.006721 0.000377 -0.000008 0.000002 27 C 0.000018 -0.000579 -0.000179 -0.000116 0.000032 -0.000007 28 H -0.000066 0.000279 0.000172 0.000605 -0.000062 0.000017 29 C 0.000006 -0.000074 -0.000336 -0.000032 0.000003 -0.000001 30 H -0.000016 -0.000244 0.000289 0.000010 0.000000 0.000000 31 C -0.000003 0.000042 0.000183 0.000014 -0.000002 0.000000 32 H 0.000000 -0.000002 -0.000003 -0.000001 0.000000 -0.000000 33 H 0.000000 0.000001 -0.000005 -0.000000 0.000000 -0.000000 34 H 0.000803 0.005528 -0.025415 -0.009432 0.003353 -0.000622 35 Cl -0.000583 0.001671 -0.000839 -0.010309 -0.005556 0.000602 36 H -0.006632 -0.071758 0.010103 0.001479 -0.000407 0.000974 37 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C 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0.412758 -0.000036 -0.033325 -0.051629 -0.014731 12 C -0.001616 -0.006275 0.000025 0.006204 0.403377 0.234884 13 O 0.000008 -0.000156 0.000014 -0.000018 -0.018100 -0.014445 14 H -0.000292 -0.000054 -0.004474 0.000049 -0.000087 0.000038 15 H -0.000000 0.000003 -0.000023 0.000000 0.000303 -0.001253 16 H -0.000000 -0.000000 -0.003727 -0.000000 -0.000002 0.000008 17 H 0.001470 -0.008527 0.000000 -0.002761 0.000122 0.003762 18 H -0.011807 0.005919 -0.000000 0.008544 0.001763 -0.006191 19 H 0.587591 -0.000506 0.000001 -0.042800 -0.000122 0.000051 20 H -0.000506 0.564025 0.000000 0.004363 0.003321 -0.018560 21 H 0.000001 0.000000 0.492577 -0.000000 0.000002 -0.000002 22 H -0.042800 0.004363 -0.000000 0.633295 0.000189 -0.000483 23 H -0.000122 0.003321 0.000002 0.000189 0.468819 -0.021075 24 C 0.000051 -0.018560 -0.000002 -0.000483 -0.021075 5.393793 25 C -0.000002 0.000188 0.000000 0.000003 -0.003887 0.271034 26 C -0.000003 0.003059 -0.000000 0.000057 0.016756 0.187275 27 C 0.000000 -0.000048 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-0.004137 -0.000579 0.000279 -0.000074 -0.000244 3 C -0.000310 0.006721 -0.000179 0.000172 -0.000336 0.000289 4 C 0.000703 0.000377 -0.000116 0.000605 -0.000032 0.000010 5 C -0.000106 -0.000008 0.000032 -0.000062 0.000003 0.000000 6 C 0.000042 0.000002 -0.000007 0.000017 -0.000001 0.000000 7 C -0.001526 -0.000174 0.000387 -0.000166 -0.000004 0.000065 8 O 0.000035 0.000141 0.000002 -0.000001 0.000001 0.000037 9 C -0.000064 0.000685 0.000005 0.000003 -0.000003 0.000124 10 C 0.000000 -0.004944 0.000459 -0.000041 0.000213 -0.001094 11 C 0.009551 -0.029010 -0.002403 0.000783 0.002196 -0.001009 12 C -0.048767 -0.118173 -0.016497 -0.003009 0.010754 -0.001781 13 O 0.001084 0.002693 0.000517 -0.000773 0.000720 -0.000166 14 H -0.000003 -0.000002 0.000000 -0.000000 0.000000 -0.000000 15 H 0.000469 -0.000088 -0.000143 0.000076 -0.000008 -0.000002 16 H -0.000002 0.000000 0.000000 -0.000001 0.000000 0.000000 17 H 0.000150 -0.000341 0.000056 -0.000006 -0.000022 0.000422 18 H -0.000163 0.001065 -0.000015 0.000014 -0.000036 0.000004 19 H -0.000002 -0.000003 0.000000 0.000000 0.000000 -0.000004 20 H 0.000188 0.003059 -0.000048 0.000025 0.001152 0.003210 21 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000003 0.000057 0.000000 -0.000000 0.000005 0.000039 23 H -0.003887 0.016756 -0.001483 0.004814 -0.001330 0.000235 24 C 0.271034 0.187275 0.058017 -0.042270 0.091241 -0.022686 25 C 5.138462 0.041744 0.338220 0.428767 -0.112697 0.001595 26 C 0.041744 5.426518 -0.131901 0.010944 0.171777 0.412199 27 C 0.338220 -0.131901 5.170292 -0.033118 0.119594 0.001683 28 H 0.428767 0.010944 -0.033118 0.483158 -0.004945 -0.000276 29 C -0.112697 0.171777 0.119594 -0.004945 5.396418 -0.012812 30 H 0.001595 0.412199 0.001683 -0.000276 -0.012812 0.464741 31 C 0.077967 0.183213 0.263864 0.012804 0.135453 0.001145 32 H -0.033220 -0.006706 0.436923 -0.006613 0.018339 0.000058 33 H -0.000415 -0.029421 0.004595 0.000018 0.437226 -0.002511 34 H 0.001815 0.001441 0.000122 -0.000175 -0.000295 0.000210 35 Cl -0.029054 0.010015 0.028180 0.002281 0.000562 0.000222 36 H 0.000035 0.000432 -0.000000 -0.000000 -0.000002 0.000087 37 O 0.001681 0.014545 -0.052041 -0.000138 -0.086892 -0.000069 38 C -0.000404 -0.005670 0.001362 0.000022 -0.008369 -0.000100 39 H 0.000115 0.000532 -0.001103 0.000000 -0.001045 0.000002 40 H -0.000527 -0.002723 0.003207 -0.000003 0.005581 -0.000030 41 H -0.000018 -0.001639 0.001307 -0.000001 0.004296 0.000006 31 32 33 34 35 36 1 C -0.000003 0.000000 0.000000 0.000803 -0.000583 -0.006632 2 C 0.000042 -0.000002 0.000001 0.005528 0.001671 -0.071758 3 C 0.000183 -0.000003 -0.000005 -0.025415 -0.000839 0.010103 4 C 0.000014 -0.000001 -0.000000 -0.009432 -0.010309 0.001479 5 C -0.000002 0.000000 0.000000 0.003353 -0.005556 -0.000407 6 C 0.000000 -0.000000 -0.000000 -0.000622 0.000602 0.000974 7 C -0.000063 0.000001 0.000001 -0.001485 0.000960 0.469698 8 O 0.000000 0.000000 -0.000000 0.000002 0.000000 -0.039602 9 C -0.000000 0.000000 -0.000000 -0.000017 0.000003 -0.000946 10 C -0.000005 -0.000002 -0.000002 -0.000001 -0.000000 0.007365 11 C -0.000676 0.000019 0.000122 -0.002881 0.000118 -0.113287 12 C -0.005915 -0.000398 -0.000482 0.001255 -0.009979 0.017875 13 O 0.000127 -0.000001 -0.000006 0.305152 -0.062082 0.001496 14 H -0.000000 0.000000 0.000000 0.000032 -0.000002 0.000849 15 H 0.000015 -0.000002 -0.000000 -0.000129 0.041600 0.000072 16 H -0.000000 0.000000 0.000000 -0.000044 -0.000157 -0.000002 17 H -0.000045 0.000001 0.000008 0.000004 -0.000000 -0.000010 18 H 0.000015 -0.000002 -0.000001 -0.000002 0.000001 0.000430 19 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.001556 20 H 0.000053 -0.000000 -0.000005 -0.000155 0.000014 -0.005867 21 H 0.000000 -0.000000 -0.000000 -0.000007 0.000003 0.000011 22 H 0.000001 -0.000000 -0.000000 -0.000000 -0.000000 0.009313 23 H 0.000771 -0.000075 -0.000001 -0.000842 -0.000782 0.000913 24 C -0.142876 0.012749 0.009240 0.000679 0.010558 0.000222 25 C 0.077967 -0.033220 -0.000415 0.001815 -0.029054 0.000035 26 C 0.183213 -0.006706 -0.029421 0.001441 0.010015 0.000432 27 C 0.263864 0.436923 0.004595 0.000122 0.028180 -0.000000 28 H 0.012804 -0.006613 0.000018 -0.000175 0.002281 -0.000000 29 C 0.135453 0.018339 0.437226 -0.000295 0.000562 -0.000002 30 H 0.001145 0.000058 -0.002511 0.000210 0.000222 0.000087 31 C 4.963465 -0.070961 -0.041497 0.000090 -0.006688 0.000002 32 H -0.070961 0.490434 0.000004 0.000006 0.000503 0.000000 33 H -0.041497 0.000004 0.475330 -0.000004 0.000004 -0.000000 34 H 0.000090 0.000006 -0.000004 0.377878 0.100922 0.000005 35 Cl -0.006688 0.000503 0.000004 0.100922 17.731451 -0.000001 36 H 0.000002 0.000000 -0.000000 0.000005 -0.000001 0.615316 37 O 0.401334 0.010876 -0.008495 -0.000000 -0.000027 0.000000 38 C -0.058774 -0.000432 0.003415 -0.000000 -0.000024 0.000000 39 H 0.003466 -0.000223 -0.000554 -0.000000 0.000000 0.000000 40 H -0.008985 0.000185 0.001822 0.000000 0.000001 0.000000 41 H -0.007662 0.000123 0.001284 -0.000000 0.000002 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 4 C 0.000000 0.000000 0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 11 C -0.000004 0.000002 -0.000000 0.000000 0.000001 12 C 0.000073 0.000046 -0.000001 -0.000001 -0.000002 13 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 0.000000 0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.002064 0.000919 -0.000077 0.000438 0.000098 25 C 0.001681 -0.000404 0.000115 -0.000527 -0.000018 26 C 0.014545 -0.005670 0.000532 -0.002723 -0.001639 27 C -0.052041 0.001362 -0.001103 0.003207 0.001307 28 H -0.000138 0.000022 0.000000 -0.000003 -0.000001 29 C -0.086892 -0.008369 -0.001045 0.005581 0.004296 30 H -0.000069 -0.000100 0.000002 -0.000030 0.000006 31 C 0.401334 -0.058774 0.003466 -0.008985 -0.007662 32 H 0.010876 -0.000432 -0.000223 0.000185 0.000123 33 H -0.008495 0.003415 -0.000554 0.001822 0.001284 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000027 -0.000024 0.000000 0.000001 0.000002 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.839380 0.235144 -0.027598 -0.038699 -0.037878 38 C 0.235144 4.760446 0.404390 0.408977 0.410359 39 H -0.027598 0.404390 0.521892 -0.019321 -0.019220 40 H -0.038699 0.408977 -0.019321 0.550412 -0.034332 41 H -0.037878 0.410359 -0.019220 -0.034332 0.547718 Mulliken charges: 1 1 C -0.201320 2 C -0.019616 3 C 0.175982 4 C -0.185807 5 C -0.139366 6 C -0.171323 7 C 0.142743 8 O -0.345393 9 C 0.018151 10 C -0.193196 11 C 0.089660 12 C 0.107516 13 O -0.350827 14 H 0.142134 15 H 0.112085 16 H 0.150785 17 H 0.104708 18 H 0.101348 19 H 0.102364 20 H 0.086398 21 H 0.146656 22 H 0.085195 23 H 0.193454 24 C -0.007444 25 C -0.084059 26 C -0.157035 27 C -0.189209 28 H 0.146882 29 C -0.166634 30 H 0.156415 31 C 0.300127 32 H 0.148420 33 H 0.150328 34 H 0.242210 35 Cl -0.803587 36 H 0.103392 37 O -0.249128 38 C -0.151310 39 H 0.138746 40 H 0.133999 41 H 0.135558 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059186 2 C -0.019616 3 C 0.175982 4 C -0.073722 5 C 0.011418 6 C -0.024667 7 C 0.246135 8 O -0.345393 9 C 0.205710 10 C 0.012861 11 C 0.176058 12 C 0.300970 13 O -0.108617 24 C -0.007444 25 C 0.062823 26 C -0.000620 27 C -0.040789 29 C -0.016306 31 C 0.300127 35 Cl -0.803587 37 O -0.249128 38 C 0.256994 Electronic spatial extent (au): = 8714.4197 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1954 Y= 15.0412 Z= 1.5424 Tot= 15.9878 Quadrupole moment (field-independent basis, Debye-Ang): XX= -99.7976 YY= -170.3240 ZZ= -133.0914 XY= -15.4665 XZ= 8.0396 YZ= -12.6630 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 34.6068 YY= -35.9197 ZZ= 1.3129 XY= -15.4665 XZ= 8.0396 YZ= -12.6630 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -290.3213 YYY= 369.4241 ZZZ= 12.3478 XYY= 52.9070 XXY= 67.1618 XXZ= -27.8594 XZZ= -27.1612 YZZ= 69.8665 YYZ= 34.9527 XYZ= 10.0065 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6251.0896 YYYY= -3685.0171 ZZZZ= -522.1238 XXXY= -158.5210 XXXZ= 377.5287 YYYX= -133.4016 YYYZ= -115.8731 ZZZX= -18.6361 ZZZY= -34.0272 XXYY= -1851.9312 XXZZ= -1403.8120 YYZZ= -636.4155 XXYZ= -66.4177 YYXZ= 5.9802 ZZXY= 42.0477 N-N= 1.909986219261D+03 E-N=-7.065582920827D+03 KE= 1.378352240898D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 576.609 10.330 361.546 15.831 -28.878 286.990 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53937 LenP2D= 109409. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093735 0.000015941 0.000111580 2 6 -0.000046192 -0.000062908 0.000011101 3 6 0.000096907 -0.000045866 -0.000078697 4 6 0.000078176 -0.000055256 -0.000084464 5 6 0.000021356 0.000020399 0.000029954 6 6 -0.000051823 0.000017682 0.000134666 7 6 -0.000052749 -0.000036885 -0.000036262 8 8 0.000002487 -0.000051966 -0.000146993 9 6 0.000067987 -0.000004907 -0.000100156 10 6 0.000105812 0.000058614 -0.000005460 11 6 -0.000023431 0.000090283 0.000059985 12 6 0.000083803 0.000024766 0.000108607 13 8 0.000091623 -0.000108981 -0.000249227 14 1 -0.000143641 0.000029889 0.000183519 15 1 0.000155372 -0.000072569 -0.000169523 16 1 0.000055824 0.000016185 0.000047188 17 1 0.000105981 0.000085376 0.000053226 18 1 0.000159413 0.000082068 0.000002777 19 1 0.000151726 -0.000013636 -0.000172111 20 1 -0.000044246 0.000066695 0.000056082 21 1 -0.000084079 0.000080787 0.000214020 22 1 0.000024379 -0.000029625 -0.000108765 23 1 -0.000071207 0.000057435 -0.000011856 24 6 -0.000138720 0.000081308 0.000078835 25 6 -0.000013945 0.000008994 -0.000006640 26 6 -0.000036276 0.000127191 0.000091941 27 6 -0.000022821 -0.000059327 -0.000022595 28 1 -0.000017781 -0.000040902 -0.000014428 29 6 -0.000046523 0.000066984 0.000064299 30 1 -0.000061530 0.000194958 0.000135821 31 6 -0.000001813 -0.000005944 -0.000006391 32 1 -0.000005966 -0.000119820 -0.000075484 33 1 -0.000041521 0.000096047 0.000066220 34 1 0.000074577 -0.000147426 -0.000198346 35 17 -0.000036508 -0.000080466 0.000051616 36 1 -0.000127200 -0.000117010 -0.000015693 37 8 -0.000011851 -0.000056135 -0.000035848 38 6 -0.000023027 -0.000030011 0.000002912 39 1 -0.000012704 -0.000060653 0.000001861 40 1 -0.000039772 -0.000032390 0.000047795 41 1 -0.000026360 0.000011080 -0.000015070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249227 RMS 0.000084031 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 40 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 0.69841 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.251274 -0.414605 0.218421 2 6 0 2.954490 -0.313991 -0.278863 3 6 0 2.204341 -1.485680 -0.420148 4 6 0 2.719374 -2.723109 -0.042874 5 6 0 4.016990 -2.799413 0.443850 6 6 0 4.786653 -1.647628 0.572205 7 6 0 2.376603 1.002732 -0.726656 8 8 0 3.127480 2.073056 -0.161005 9 6 0 2.266272 3.196072 -0.011186 10 6 0 0.945104 2.601109 0.453155 11 6 0 0.865391 1.306577 -0.402635 12 6 0 0.114990 0.291777 0.345430 13 8 0 0.942887 -1.343361 -0.912383 14 1 0 4.840707 0.483791 0.322954 15 1 0 2.099594 -3.603078 -0.139608 16 1 0 4.424568 -3.761256 0.724006 17 1 0 0.085593 3.243827 0.281655 18 1 0 0.995825 2.360982 1.514872 19 1 0 2.717836 3.870552 0.712405 20 1 0 0.363228 1.537327 -1.337086 21 1 0 5.799345 -1.708217 0.945855 22 1 0 2.144125 3.719927 -0.965361 23 1 0 0.636227 -0.163462 1.179016 24 6 0 -1.269991 0.108648 0.309036 25 6 0 -1.885448 -0.663352 1.329942 26 6 0 -2.093684 0.656190 -0.703559 27 6 0 -3.239962 -0.836519 1.363380 28 1 0 -1.264544 -1.104440 2.096616 29 6 0 -3.450962 0.465511 -0.694720 30 1 0 -1.653168 1.222629 -1.509901 31 6 0 -4.040625 -0.275120 0.349806 32 1 0 -3.718991 -1.406564 2.145543 33 1 0 -4.055663 0.882036 -1.483533 34 1 0 0.372429 -2.170414 -0.774156 35 17 0 -0.819381 -3.651834 -0.534874 36 1 0 2.455042 1.054067 -1.819272 37 8 0 -5.346233 -0.497202 0.453680 38 6 0 -6.241029 0.032438 -0.537295 39 1 0 -7.233162 -0.269056 -0.220904 40 1 0 -6.175373 1.118938 -0.569816 41 1 0 -6.018152 -0.389886 -1.515992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392503 0.000000 3 C 2.396854 1.398406 0.000000 4 C 2.782837 2.432040 1.392417 0.000000 5 C 2.406869 2.797953 2.399601 1.387995 0.000000 6 C 1.390014 2.420687 2.771160 2.410108 1.391210 7 C 2.533062 1.506064 2.513128 3.803543 4.303168 8 O 2.755963 2.396208 3.685640 4.814946 4.989793 9 C 4.126735 3.586898 4.699988 5.936582 6.262421 10 C 4.481115 3.615424 4.364651 5.633948 6.213067 11 C 3.848686 2.646865 3.096739 4.450287 5.244832 12 C 4.198089 2.969756 2.847955 4.002891 4.979030 13 O 3.617559 2.346806 1.361549 2.411567 3.661907 14 H 1.079571 2.134586 3.373639 3.862394 3.387116 15 H 3.863194 3.401224 2.138469 1.080661 2.159330 16 H 3.389059 3.879499 3.378867 2.138584 1.081549 17 H 5.544458 4.604651 5.229708 6.530424 7.211306 18 H 4.470192 3.769527 4.472317 5.589738 6.074882 19 H 4.577994 4.306858 5.498689 6.636778 6.800615 20 H 4.620232 3.355868 3.656370 5.037630 5.943822 21 H 2.144555 3.396616 3.852212 3.390252 2.149304 22 H 4.789130 4.171387 5.234427 6.534111 6.927863 23 H 3.748918 2.742702 2.600878 3.519135 4.349513 24 C 5.546744 4.286080 3.891602 4.904867 6.035491 25 C 6.241532 5.112270 4.523872 5.227965 6.339297 26 C 6.500395 5.158069 4.810503 5.917913 7.113232 27 C 7.589965 6.429715 5.765659 6.407064 7.573760 28 H 5.867516 4.905910 4.302628 4.803032 5.787846 29 C 7.805951 6.466094 5.988739 6.976048 8.229604 30 H 6.366323 5.010705 4.837651 6.069607 7.221125 31 C 8.294113 7.023415 6.407643 7.200308 8.444291 32 H 8.259716 7.183788 6.455610 6.926399 8.042461 33 H 8.578061 7.212763 6.776763 7.808566 9.079405 34 H 4.371901 3.218487 1.987482 2.519602 3.893841 35 Cl 6.062891 5.044684 3.721328 3.691528 5.007495 36 H 3.087983 2.119880 2.910448 4.182405 4.733995 37 O 9.600746 8.334997 7.664974 8.381840 9.642106 38 C 10.528978 9.205670 8.581531 9.387562 10.686860 39 H 11.493757 10.187915 9.517685 10.252172 11.550347 40 H 10.568256 9.246206 8.776448 9.703377 10.966551 41 H 10.414889 9.057844 8.367259 9.162880 10.504802 6 7 8 9 10 6 C 0.000000 7 C 3.810483 0.000000 8 O 4.139317 1.424560 0.000000 9 C 5.491275 2.309721 1.423127 0.000000 10 C 5.729174 2.448664 2.327831 1.521538 0.000000 11 C 5.005391 1.575143 2.400608 2.384510 1.553880 12 C 5.063314 2.601868 3.536174 3.631820 2.456360 13 O 4.131721 2.755756 4.124188 4.813519 4.174152 14 H 2.146624 2.728147 2.386447 3.754443 4.435731 15 H 3.398638 4.651326 5.768492 6.802405 6.338465 16 H 2.149784 5.384622 6.041927 7.321418 7.256701 17 H 6.790487 3.359751 3.289335 2.200771 1.086856 18 H 5.597137 2.962404 2.726796 2.154127 1.089714 19 H 5.894911 3.226722 2.040011 1.087391 2.195741 20 H 5.775467 2.170737 3.051436 2.851494 2.162215 21 H 1.081125 4.675649 4.760465 6.119689 6.509739 22 H 6.177193 2.737550 2.079942 1.095350 2.168316 23 H 4.449382 2.832049 3.606108 3.919196 2.874914 24 C 6.311631 3.894829 4.839172 4.705304 3.337630 25 C 6.786744 5.017022 5.902567 5.824994 4.408796 26 C 7.367101 4.483759 5.437134 5.093092 3.788789 27 C 8.106195 6.268724 7.164754 6.962028 5.491864 28 H 6.263854 5.066458 5.872241 5.950118 4.616774 29 C 8.598183 5.852363 6.793008 6.372593 5.020338 30 H 7.351519 4.111068 5.039577 4.637093 3.536214 31 C 8.936111 6.631176 7.560198 7.208081 5.756810 32 H 8.653293 7.156152 8.018858 7.852332 6.378040 33 H 9.424002 6.477768 7.400348 6.891257 5.631486 34 H 4.644498 3.753375 5.096400 5.741771 4.960008 35 Cl 6.055582 5.649432 6.963610 7.529231 6.571827 36 H 4.295897 1.096630 2.059214 2.809448 3.136428 37 O 10.198672 7.955200 8.876254 8.473878 7.012878 38 C 11.209968 8.674152 9.595555 9.091729 7.695425 39 H 12.124579 9.706741 10.622239 10.113868 8.693459 40 H 11.363279 8.554204 9.360584 8.711367 7.344691 41 H 11.076384 8.546014 9.567897 9.151787 7.830103 11 12 13 14 15 11 C 0.000000 12 C 1.467148 0.000000 13 O 2.699634 2.222878 0.000000 14 H 4.123905 4.729670 4.478565 0.000000 15 H 5.069236 4.398159 2.653577 4.942687 0.000000 16 H 6.294441 5.928141 4.543796 4.284208 2.485227 17 H 2.197560 2.952885 4.816947 5.498237 7.149389 18 H 2.192171 2.534773 4.429055 4.441580 6.286940 19 H 3.353928 4.440395 5.742411 4.016019 7.547403 20 H 1.085639 2.108051 2.968963 4.890142 5.556319 21 H 5.937281 6.055772 5.212615 2.472224 4.296147 22 H 2.788562 4.193778 5.204102 4.404984 7.369549 23 H 2.171440 1.083418 2.420775 4.339290 3.963731 24 C 2.549777 1.397509 2.914965 6.122218 5.033119 25 C 3.801258 2.425549 3.672862 6.897183 5.165475 26 C 3.044615 2.472128 3.641782 7.012077 6.003581 27 C 4.956369 3.683067 4.788759 8.253661 6.198684 28 H 4.073805 2.630435 3.739507 6.553049 4.749875 29 C 4.407223 3.718617 4.756607 8.353908 6.904364 30 H 2.752494 2.726742 3.698761 6.787905 6.264852 31 C 5.209312 4.194106 5.250681 8.913738 7.001223 32 H 5.905159 4.563352 5.575663 8.953419 6.625898 33 H 5.056219 4.592152 5.501282 9.086660 7.733665 34 H 3.531360 2.717008 1.014172 5.311682 2.332011 35 Cl 5.238491 4.147295 2.928677 7.062284 2.946019 36 H 2.144204 3.277631 2.976024 3.256647 4.963528 37 O 6.524659 5.518982 6.491159 10.234901 8.089425 38 C 7.220995 6.422261 7.324081 11.124236 9.107202 39 H 8.252406 7.391252 8.275267 12.109536 9.910734 40 H 7.045248 6.410190 7.539887 11.070432 9.537169 41 H 7.176400 6.445540 7.051916 11.048070 8.838373 16 17 18 19 20 16 H 0.000000 17 H 8.251882 0.000000 18 H 7.061412 1.768831 0.000000 19 H 7.820330 2.739897 2.426536 0.000000 20 H 6.986956 2.368448 3.035169 3.897247 0.000000 21 H 2.480765 7.590181 6.321073 6.377528 6.730285 22 H 8.001405 2.453421 3.052356 1.779531 2.841394 23 H 5.244300 3.566241 2.571950 4.563343 3.049259 24 C 6.897561 3.415802 3.414816 5.497035 2.723645 25 C 7.055528 4.499995 4.181211 6.490598 4.124630 26 C 8.002460 3.523600 4.168071 5.957164 2.685921 27 C 8.228482 5.373888 5.309318 7.620738 5.090250 28 H 6.427186 4.901467 4.178139 6.521192 4.628054 29 C 9.049990 4.602127 5.314981 7.185289 4.013661 30 H 8.171188 3.212196 4.178787 5.572775 2.048109 31 C 9.162568 5.423404 5.802779 7.936931 5.052177 32 H 8.595516 6.290873 6.068084 8.445981 6.120434 33 H 9.917041 5.083694 6.057660 7.722284 4.469614 34 H 4.603813 5.523677 5.114863 6.648614 3.750242 35 Cl 5.394047 7.002559 6.606844 8.405588 5.382332 36 H 5.790909 3.850095 3.867022 3.796188 2.200393 37 O 10.305128 6.597699 7.036835 9.174608 6.320135 38 C 11.390257 7.142118 7.874361 9.826197 6.820599 39 H 12.206186 8.133700 8.811710 10.818030 7.887586 40 H 11.740912 6.666322 7.570646 9.397055 6.596746 41 H 11.199737 7.327422 8.120916 9.971689 6.668446 21 22 23 24 25 21 H 0.000000 22 H 6.817487 0.000000 23 H 5.394295 4.685384 0.000000 24 C 7.326803 5.130459 2.112954 0.000000 25 C 7.765006 6.381145 2.575173 1.420219 0.000000 26 C 8.403028 5.235843 3.415894 1.415493 2.433039 27 C 9.090834 7.427828 3.938507 2.426061 1.365948 28 H 7.182432 6.653514 2.310922 2.160337 1.080681 29 C 9.642861 6.478385 4.540001 2.427244 2.797216 30 H 8.376189 4.577385 3.793791 2.167097 3.416956 31 C 9.961629 7.479385 4.751105 2.797384 2.399203 32 H 9.598383 8.386583 4.631134 3.415586 2.139965 33 H 10.475329 6.838092 5.495095 3.401677 3.874751 34 H 5.711697 6.153989 2.812885 3.010809 3.434600 35 Cl 7.055334 7.956793 4.150295 3.880265 3.680362 36 H 5.143977 2.816496 3.712169 4.393106 5.630891 37 O 11.221974 8.712252 6.035505 4.123558 3.573859 38 C 12.255620 9.170149 7.090892 5.043145 4.789758 39 H 13.163538 10.217618 7.993635 5.998575 5.581991 40 H 12.396932 8.725574 7.148486 5.084864 5.018873 41 H 12.142978 9.155137 7.182972 5.111193 5.025272 26 27 28 29 30 26 C 0.000000 27 C 2.795420 0.000000 28 H 3.410025 2.124075 0.000000 29 C 1.370636 2.444500 3.877722 0.000000 30 H 1.079396 3.874758 4.309669 2.114193 0.000000 31 C 2.401561 1.408390 3.383156 1.409706 3.376643 32 H 3.874786 1.079907 2.473456 3.412272 4.954045 33 H 2.123377 3.423991 4.955189 1.077675 2.426661 34 H 3.751851 4.404283 3.472364 4.644645 4.019589 35 Cl 4.495707 4.169962 3.689462 4.889101 5.040463 36 H 4.700428 6.792397 5.816240 6.040853 4.123288 37 O 3.639862 2.319282 4.441639 2.416131 4.522411 38 C 4.197283 3.657056 5.744161 2.827863 4.838490 39 H 5.244356 4.333314 6.457024 3.881897 5.918021 40 H 4.110013 4.022151 6.014109 2.804457 4.620049 41 H 4.141953 4.025991 6.013178 2.827835 4.653314 31 32 33 34 35 31 C 0.000000 32 H 2.146692 0.000000 33 H 2.168033 4.303631 0.000000 34 H 4.932593 5.084076 5.424819 0.000000 35 Cl 4.749871 4.542424 5.650616 1.916318 0.000000 36 H 6.976054 7.739066 6.521625 3.978293 5.875119 37 O 1.328429 2.517391 2.705673 6.083610 5.605474 38 C 2.392346 3.953356 2.528440 6.974703 6.555009 39 H 3.243152 4.386729 3.607734 7.859151 7.257985 40 H 2.710397 4.448050 2.320382 7.330437 7.172736 41 H 2.721210 4.441465 2.338846 6.675337 6.215313 36 37 38 39 40 36 H 0.000000 37 O 8.272402 0.000000 38 C 8.849228 1.436388 0.000000 39 H 9.907912 2.016832 1.084126 0.000000 40 H 8.720631 2.084929 1.088968 1.779659 0.000000 41 H 8.600697 2.083891 1.088981 1.779917 1.787881 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4063029 0.1585599 0.1216677 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1909.1865546452 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1909.0949816026 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53925 LenP2D= 109374. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.12D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000432 -0.001089 -0.000727 Rot= 1.000000 0.000199 -0.000050 0.000026 Ang= 0.02 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 27036012. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 2991. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 773 200. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 2991. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2505 1450. Error on total polarization charges = 0.01952 SCF Done: E(RB3LYP) = -1383.68472470 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.61595872D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.42040 -19.19766 -19.16572 -19.14497 -10.28272 Alpha occ. eigenvalues -- -10.26380 -10.24785 -10.24200 -10.23742 -10.22783 Alpha occ. eigenvalues -- -10.21801 -10.21476 -10.21218 -10.21143 -10.20383 Alpha occ. eigenvalues -- -10.19874 -10.19385 -10.18968 -10.18072 -10.18016 Alpha occ. eigenvalues -- -10.17714 -10.17462 -9.35333 -7.10974 -7.10889 Alpha occ. eigenvalues -- -7.10882 -1.10981 -1.06868 -1.05922 -0.90030 Alpha occ. eigenvalues -- -0.86479 -0.84969 -0.79765 -0.79113 -0.79012 Alpha occ. eigenvalues -- -0.74941 -0.74721 -0.72855 -0.71379 -0.68785 Alpha occ. eigenvalues -- -0.65297 -0.64158 -0.62778 -0.61337 -0.60875 Alpha occ. eigenvalues -- -0.57824 -0.56667 -0.55142 -0.54027 -0.52446 Alpha occ. eigenvalues -- -0.50770 -0.49745 -0.49725 -0.49461 -0.47720 Alpha occ. eigenvalues -- -0.47310 -0.46814 -0.46126 -0.45121 -0.44266 Alpha occ. eigenvalues -- -0.43676 -0.43098 -0.42125 -0.41817 -0.41408 Alpha occ. eigenvalues -- -0.40755 -0.39291 -0.38818 -0.37786 -0.37043 Alpha occ. eigenvalues -- -0.36551 -0.36174 -0.35455 -0.35036 -0.34508 Alpha occ. eigenvalues -- -0.33795 -0.29544 -0.28254 -0.27374 -0.26185 Alpha occ. eigenvalues -- -0.25862 -0.25321 -0.25195 -0.23666 Alpha virt. eigenvalues -- -0.12144 -0.03924 -0.02272 -0.00728 0.00108 Alpha virt. eigenvalues -- 0.03009 0.04261 0.04556 0.05318 0.05915 Alpha virt. eigenvalues -- 0.06218 0.07204 0.07532 0.08605 0.09073 Alpha virt. eigenvalues -- 0.09345 0.09731 0.09921 0.10540 0.11181 Alpha virt. eigenvalues -- 0.11546 0.11939 0.12279 0.12425 0.12642 Alpha virt. eigenvalues -- 0.13375 0.13750 0.14236 0.14661 0.15205 Alpha virt. eigenvalues -- 0.15861 0.16801 0.17354 0.17604 0.18192 Alpha virt. eigenvalues -- 0.18965 0.19214 0.19539 0.19892 0.20577 Alpha virt. eigenvalues -- 0.20906 0.21334 0.21960 0.22062 0.22356 Alpha virt. eigenvalues -- 0.22765 0.23084 0.23799 0.24433 0.24496 Alpha virt. eigenvalues -- 0.25005 0.25449 0.25692 0.27057 0.27140 Alpha virt. eigenvalues -- 0.27944 0.28244 0.28813 0.29171 0.30010 Alpha virt. eigenvalues -- 0.30194 0.31024 0.31206 0.31750 0.32285 Alpha virt. eigenvalues -- 0.32552 0.32913 0.33150 0.33392 0.34019 Alpha virt. eigenvalues -- 0.34802 0.34884 0.35629 0.35984 0.36312 Alpha virt. eigenvalues -- 0.36558 0.36958 0.37107 0.37654 0.38162 Alpha virt. eigenvalues -- 0.38186 0.38930 0.39124 0.39698 0.39796 Alpha virt. eigenvalues -- 0.40614 0.40959 0.41098 0.41491 0.41782 Alpha virt. eigenvalues -- 0.42030 0.42301 0.42626 0.43281 0.43555 Alpha virt. eigenvalues -- 0.43855 0.43923 0.44226 0.44551 0.44799 Alpha virt. eigenvalues -- 0.45511 0.45812 0.46133 0.46393 0.46648 Alpha virt. eigenvalues -- 0.46840 0.47417 0.47840 0.48838 0.49292 Alpha virt. eigenvalues -- 0.49651 0.49961 0.50246 0.50527 0.51130 Alpha virt. eigenvalues -- 0.51647 0.52164 0.52680 0.52818 0.53373 Alpha virt. eigenvalues -- 0.54707 0.54827 0.56939 0.57464 0.58230 Alpha virt. eigenvalues -- 0.58818 0.59013 0.59709 0.60558 0.60923 Alpha virt. eigenvalues -- 0.61403 0.61710 0.62119 0.62367 0.63412 Alpha virt. eigenvalues -- 0.63853 0.64155 0.64731 0.65758 0.65906 Alpha virt. eigenvalues -- 0.66398 0.67049 0.67522 0.67978 0.68399 Alpha virt. eigenvalues -- 0.68637 0.69573 0.70489 0.71152 0.71702 Alpha virt. eigenvalues -- 0.71938 0.72471 0.72938 0.73256 0.74338 Alpha virt. eigenvalues -- 0.74799 0.74963 0.75669 0.76511 0.76863 Alpha virt. eigenvalues -- 0.77406 0.78108 0.78870 0.79897 0.79937 Alpha virt. eigenvalues -- 0.80544 0.81335 0.82250 0.82335 0.82848 Alpha virt. eigenvalues -- 0.83797 0.84399 0.84992 0.85409 0.86042 Alpha virt. eigenvalues -- 0.86381 0.87008 0.87569 0.88223 0.88707 Alpha virt. eigenvalues -- 0.88965 0.89947 0.91212 0.91556 0.92510 Alpha virt. eigenvalues -- 0.93208 0.93376 0.94200 0.94496 0.95094 Alpha virt. eigenvalues -- 0.95923 0.96095 0.96778 0.97570 0.97958 Alpha virt. eigenvalues -- 0.98349 0.98547 0.99338 0.99879 1.00387 Alpha virt. eigenvalues -- 1.01015 1.01568 1.02358 1.02916 1.03729 Alpha virt. eigenvalues -- 1.03965 1.04830 1.05349 1.05560 1.05811 Alpha virt. eigenvalues -- 1.07034 1.07401 1.08232 1.08922 1.09472 Alpha virt. eigenvalues -- 1.09837 1.10530 1.11939 1.13221 1.13902 Alpha virt. eigenvalues -- 1.13957 1.14943 1.15204 1.15917 1.16258 Alpha virt. eigenvalues -- 1.17059 1.17587 1.17888 1.18497 1.19184 Alpha virt. eigenvalues -- 1.20715 1.21193 1.21780 1.22113 1.22722 Alpha virt. eigenvalues -- 1.23052 1.23579 1.23903 1.25062 1.25391 Alpha virt. eigenvalues -- 1.25558 1.26940 1.28305 1.28533 1.29334 Alpha virt. eigenvalues -- 1.29483 1.30086 1.30102 1.31207 1.31543 Alpha virt. eigenvalues -- 1.32058 1.32655 1.33185 1.34205 1.34674 Alpha virt. eigenvalues -- 1.35482 1.35676 1.35993 1.36801 1.37436 Alpha virt. eigenvalues -- 1.38191 1.38387 1.39266 1.39891 1.40184 Alpha virt. eigenvalues -- 1.40516 1.41294 1.41316 1.41820 1.42155 Alpha virt. eigenvalues -- 1.43700 1.43976 1.44511 1.45570 1.45847 Alpha virt. eigenvalues -- 1.46597 1.47177 1.47867 1.48076 1.48955 Alpha virt. eigenvalues -- 1.49445 1.49938 1.51082 1.51491 1.52125 Alpha virt. eigenvalues -- 1.52626 1.53037 1.53381 1.54480 1.55364 Alpha virt. eigenvalues -- 1.55989 1.56045 1.57265 1.57339 1.58203 Alpha virt. eigenvalues -- 1.58615 1.58891 1.60029 1.60933 1.62038 Alpha virt. eigenvalues -- 1.62408 1.63471 1.63988 1.64893 1.65976 Alpha virt. eigenvalues -- 1.66348 1.67195 1.67330 1.68315 1.68998 Alpha virt. eigenvalues -- 1.69705 1.70227 1.71187 1.72035 1.72919 Alpha virt. eigenvalues -- 1.74583 1.75129 1.76072 1.76360 1.78561 Alpha virt. eigenvalues -- 1.79377 1.79847 1.81413 1.81874 1.82954 Alpha virt. eigenvalues -- 1.83562 1.84180 1.85386 1.85917 1.86398 Alpha virt. eigenvalues -- 1.88390 1.89509 1.89663 1.90880 1.91508 Alpha virt. eigenvalues -- 1.92184 1.92439 1.92765 1.93305 1.95860 Alpha virt. eigenvalues -- 1.96969 1.97115 1.97992 1.99137 1.99607 Alpha virt. eigenvalues -- 2.00449 2.01167 2.01951 2.02420 2.03460 Alpha virt. eigenvalues -- 2.04705 2.06051 2.06824 2.07692 2.08458 Alpha virt. eigenvalues -- 2.09550 2.10607 2.12136 2.14151 2.14282 Alpha virt. eigenvalues -- 2.14803 2.16275 2.16572 2.16693 2.17138 Alpha virt. eigenvalues -- 2.17456 2.18193 2.18673 2.19195 2.20286 Alpha virt. eigenvalues -- 2.20652 2.20853 2.22077 2.24669 2.25004 Alpha virt. eigenvalues -- 2.25760 2.26300 2.26982 2.27427 2.28349 Alpha virt. 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Alpha virt. eigenvalues -- 3.35935 3.36022 3.37377 3.37682 3.38304 Alpha virt. eigenvalues -- 3.38836 3.39190 3.39819 3.40244 3.40800 Alpha virt. eigenvalues -- 3.42090 3.42534 3.44045 3.44251 3.45175 Alpha virt. eigenvalues -- 3.45751 3.45966 3.46581 3.47046 3.47485 Alpha virt. eigenvalues -- 3.48047 3.48922 3.49312 3.49908 3.51216 Alpha virt. eigenvalues -- 3.51483 3.51838 3.52509 3.53589 3.54060 Alpha virt. eigenvalues -- 3.54699 3.55347 3.56320 3.56734 3.57975 Alpha virt. eigenvalues -- 3.58348 3.58907 3.59349 3.60451 3.60726 Alpha virt. eigenvalues -- 3.61712 3.62585 3.63171 3.63779 3.64524 Alpha virt. eigenvalues -- 3.65765 3.66877 3.67224 3.68172 3.68372 Alpha virt. eigenvalues -- 3.68561 3.69289 3.69621 3.71137 3.71946 Alpha virt. eigenvalues -- 3.73446 3.74028 3.74373 3.74874 3.75406 Alpha virt. eigenvalues -- 3.76357 3.77190 3.77552 3.78109 3.78921 Alpha virt. eigenvalues -- 3.79293 3.79955 3.80497 3.81006 3.81287 Alpha virt. eigenvalues -- 3.81813 3.83048 3.83452 3.84304 3.85057 Alpha virt. eigenvalues -- 3.85650 3.85862 3.86316 3.87596 3.87643 Alpha virt. eigenvalues -- 3.88211 3.89076 3.89211 3.90188 3.91189 Alpha virt. eigenvalues -- 3.91371 3.93003 3.93685 3.94786 3.95216 Alpha virt. eigenvalues -- 3.95514 3.96132 3.96660 3.97405 3.98097 Alpha virt. eigenvalues -- 3.98798 3.98936 4.00737 4.00951 4.01552 Alpha virt. eigenvalues -- 4.03037 4.03926 4.04272 4.05574 4.05984 Alpha virt. eigenvalues -- 4.07055 4.07437 4.07774 4.08371 4.09219 Alpha virt. eigenvalues -- 4.10062 4.10644 4.10912 4.11599 4.12214 Alpha virt. eigenvalues -- 4.12889 4.14881 4.15216 4.15819 4.17474 Alpha virt. eigenvalues -- 4.17782 4.18321 4.18851 4.19744 4.19837 Alpha virt. eigenvalues -- 4.20803 4.21157 4.21389 4.22308 4.22678 Alpha virt. eigenvalues -- 4.23190 4.23759 4.24527 4.24923 4.25905 Alpha virt. eigenvalues -- 4.26079 4.27098 4.27131 4.28543 4.29391 Alpha virt. eigenvalues -- 4.29933 4.30224 4.30722 4.31766 4.32436 Alpha virt. eigenvalues -- 4.33044 4.34160 4.34796 4.36115 4.36513 Alpha virt. eigenvalues -- 4.37825 4.38941 4.39635 4.40824 4.41005 Alpha virt. eigenvalues -- 4.42551 4.43862 4.45005 4.46427 4.47540 Alpha virt. eigenvalues -- 4.48649 4.50382 4.50434 4.50684 4.52387 Alpha virt. eigenvalues -- 4.52750 4.53607 4.54742 4.55634 4.56022 Alpha virt. eigenvalues -- 4.56516 4.57529 4.58875 4.60145 4.62433 Alpha virt. eigenvalues -- 4.63136 4.63516 4.65075 4.66401 4.67333 Alpha virt. eigenvalues -- 4.67685 4.68270 4.69165 4.69943 4.71190 Alpha virt. eigenvalues -- 4.71868 4.72239 4.72764 4.73565 4.74079 Alpha virt. eigenvalues -- 4.75398 4.75935 4.77359 4.77476 4.78498 Alpha virt. eigenvalues -- 4.80226 4.80364 4.81294 4.82451 4.83572 Alpha virt. eigenvalues -- 4.85115 4.86361 4.88570 4.90357 4.90999 Alpha virt. eigenvalues -- 4.92133 4.93227 4.95090 4.95798 4.96424 Alpha virt. eigenvalues -- 4.96714 4.97731 4.99275 4.99890 5.00918 Alpha virt. eigenvalues -- 5.02058 5.02584 5.03478 5.05586 5.07298 Alpha virt. eigenvalues -- 5.08675 5.11074 5.11716 5.13109 5.13415 Alpha virt. eigenvalues -- 5.14528 5.15133 5.16698 5.18238 5.19018 Alpha virt. eigenvalues -- 5.19836 5.21440 5.22411 5.23637 5.24692 Alpha virt. eigenvalues -- 5.25303 5.26274 5.26877 5.29111 5.29888 Alpha virt. eigenvalues -- 5.31009 5.31682 5.32818 5.34759 5.34947 Alpha virt. eigenvalues -- 5.36276 5.37735 5.38418 5.38959 5.41024 Alpha virt. eigenvalues -- 5.41873 5.43564 5.44935 5.45733 5.48136 Alpha virt. eigenvalues -- 5.49211 5.52368 5.53015 5.53934 5.55053 Alpha virt. eigenvalues -- 5.55653 5.55837 5.58000 5.59455 5.60127 Alpha virt. eigenvalues -- 5.62153 5.63115 5.65375 5.67177 5.68714 Alpha virt. eigenvalues -- 5.70579 5.71890 5.73049 5.74397 5.76485 Alpha virt. eigenvalues -- 5.78592 5.80690 5.85366 5.86032 5.90000 Alpha virt. eigenvalues -- 5.91148 5.94013 5.96995 5.98586 6.03620 Alpha virt. eigenvalues -- 6.05624 6.08310 6.09544 6.17023 6.26089 Alpha virt. eigenvalues -- 6.28007 6.31813 6.37452 6.38757 6.42751 Alpha virt. eigenvalues -- 6.49380 6.56502 6.67585 6.73988 6.79092 Alpha virt. eigenvalues -- 6.81715 6.83770 6.86946 6.90543 6.91268 Alpha virt. eigenvalues -- 6.93883 6.94818 7.04718 7.18486 7.28842 Alpha virt. eigenvalues -- 7.36158 7.40483 7.46704 7.48050 7.58398 Alpha virt. eigenvalues -- 8.13016 8.13553 8.16685 8.20378 8.26816 Alpha virt. eigenvalues -- 10.77874 10.82498 11.00209 22.60171 22.78614 Alpha virt. eigenvalues -- 22.97341 23.08402 23.11074 23.13858 23.17062 Alpha virt. eigenvalues -- 23.20862 23.21522 23.25848 23.27442 23.28390 Alpha virt. eigenvalues -- 23.33049 23.40077 23.48241 23.56140 24.01976 Alpha virt. eigenvalues -- 24.05655 24.91269 44.26201 44.31956 44.45159 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.396434 0.079375 0.159519 -0.233851 0.124975 0.315961 2 C 0.079375 6.037010 -0.103623 0.235751 -0.238474 0.122112 3 C 0.159519 -0.103623 5.539178 0.106599 0.219499 -0.218519 4 C -0.233851 0.235751 0.106599 5.432307 0.188500 0.134465 5 C 0.124975 -0.238474 0.219499 0.188500 5.200725 0.309512 6 C 0.315961 0.122112 -0.218519 0.134465 0.309512 5.124116 7 C -0.096050 0.186472 -0.053777 -0.005475 -0.002749 0.006228 8 O 0.032665 -0.126696 0.001329 -0.000316 0.000506 -0.000583 9 C -0.002721 0.000716 0.001145 0.000037 -0.000010 -0.000024 10 C 0.001125 0.001682 0.003057 0.000008 0.000028 -0.000041 11 C 0.042523 0.111513 -0.086461 0.006927 -0.001202 -0.000086 12 C -0.012228 -0.052544 -0.019079 -0.006067 0.000993 0.000176 13 O 0.005063 -0.137927 0.348859 -0.077220 0.011268 -0.001912 14 H 0.445595 -0.058743 0.012093 -0.005850 0.013070 -0.039921 15 H -0.010412 0.033447 -0.096676 0.445308 -0.067291 0.021242 16 H 0.007770 -0.002402 0.008657 -0.032729 0.422776 -0.034602 17 H -0.000195 -0.000605 0.000005 0.000004 -0.000001 0.000004 18 H 0.000606 -0.002467 0.000514 -0.000046 0.000008 -0.000004 19 H -0.000720 0.002289 0.000012 0.000002 -0.000003 -0.000020 20 H -0.001004 0.000837 0.001100 0.000202 -0.000031 0.000063 21 H -0.044186 0.013172 -0.003931 0.011346 -0.039702 0.432752 22 H 0.000180 -0.003444 0.000263 -0.000003 -0.000001 0.000017 23 H -0.004571 0.001324 0.001918 0.007546 -0.001483 0.000989 24 C 0.001265 -0.011965 0.012629 -0.003194 0.000839 -0.000434 25 C -0.000158 0.001784 -0.000287 0.000716 -0.000108 0.000042 26 C -0.000213 -0.004075 0.006529 0.000379 -0.000007 0.000002 27 C 0.000018 -0.000594 -0.000154 -0.000127 0.000032 -0.000007 28 H -0.000068 0.000281 0.000177 0.000614 -0.000064 0.000017 29 C 0.000006 -0.000078 -0.000327 -0.000033 0.000003 -0.000001 30 H -0.000016 -0.000237 0.000283 0.000009 0.000000 0.000000 31 C -0.000003 0.000045 0.000176 0.000015 -0.000002 0.000000 32 H 0.000000 -0.000002 -0.000003 -0.000001 0.000000 -0.000000 33 H 0.000000 0.000001 -0.000005 -0.000000 0.000000 -0.000000 34 H 0.000832 0.005938 -0.025924 -0.009942 0.003419 -0.000634 35 Cl -0.000577 0.001535 -0.001309 -0.009788 -0.005547 0.000602 36 H -0.006312 -0.071799 0.010041 0.001503 -0.000415 0.001003 37 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C 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0.413423 -0.000035 -0.032936 -0.050494 -0.016203 12 C -0.001617 -0.006672 0.000024 0.006217 0.403121 0.234660 13 O 0.000008 -0.000082 0.000014 -0.000019 -0.017438 -0.013035 14 H -0.000312 -0.000053 -0.004464 0.000064 -0.000086 0.000039 15 H -0.000000 0.000003 -0.000021 0.000000 0.000293 -0.001258 16 H -0.000000 -0.000000 -0.003744 -0.000000 -0.000002 0.000008 17 H 0.001464 -0.008546 0.000000 -0.002758 0.000120 0.003743 18 H -0.011809 0.005909 -0.000000 0.008548 0.001787 -0.006111 19 H 0.587814 -0.000503 0.000001 -0.042904 -0.000120 0.000048 20 H -0.000503 0.564033 0.000000 0.004343 0.003314 -0.018414 21 H 0.000001 0.000000 0.492806 -0.000000 0.000002 -0.000002 22 H -0.042904 0.004343 -0.000000 0.633577 0.000187 -0.000476 23 H -0.000120 0.003314 0.000002 0.000187 0.469292 -0.021297 24 C 0.000048 -0.018414 -0.000002 -0.000476 -0.021297 5.390315 25 C -0.000003 0.000203 0.000000 0.000003 -0.003781 0.267244 26 C -0.000003 0.002971 -0.000000 0.000060 0.016498 0.190706 27 C 0.000000 -0.000051 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-0.004075 -0.000594 0.000281 -0.000078 -0.000237 3 C -0.000287 0.006529 -0.000154 0.000177 -0.000327 0.000283 4 C 0.000716 0.000379 -0.000127 0.000614 -0.000033 0.000009 5 C -0.000108 -0.000007 0.000032 -0.000064 0.000003 0.000000 6 C 0.000042 0.000002 -0.000007 0.000017 -0.000001 0.000000 7 C -0.001556 -0.000171 0.000396 -0.000161 0.000005 0.000057 8 O 0.000035 0.000144 0.000002 -0.000001 0.000001 0.000036 9 C -0.000062 0.000677 0.000005 0.000003 -0.000004 0.000127 10 C -0.000010 -0.004850 0.000456 -0.000042 0.000219 -0.001109 11 C 0.009720 -0.028538 -0.002531 0.000797 0.001991 -0.000919 12 C -0.047446 -0.117377 -0.017329 -0.003046 0.010882 -0.001883 13 O 0.000900 0.002634 0.000521 -0.000767 0.000673 -0.000178 14 H -0.000003 -0.000002 0.000000 -0.000000 0.000000 -0.000000 15 H 0.000467 -0.000084 -0.000144 0.000074 -0.000008 -0.000002 16 H -0.000002 0.000000 0.000000 -0.000001 0.000000 0.000000 17 H 0.000157 -0.000329 0.000053 -0.000006 -0.000029 0.000425 18 H -0.000154 0.001078 -0.000015 0.000014 -0.000033 0.000007 19 H -0.000003 -0.000003 0.000000 0.000000 0.000000 -0.000004 20 H 0.000203 0.002971 -0.000051 0.000026 0.001167 0.003186 21 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000003 0.000060 0.000000 -0.000000 0.000005 0.000041 23 H -0.003781 0.016498 -0.001475 0.004812 -0.001324 0.000232 24 C 0.267244 0.190706 0.059687 -0.042132 0.089576 -0.022444 25 C 5.143034 0.041343 0.335000 0.428597 -0.112188 0.001581 26 C 0.041343 5.419861 -0.130720 0.010857 0.175432 0.411947 27 C 0.335000 -0.130720 5.172058 -0.033016 0.118314 0.001692 28 H 0.428597 0.010857 -0.033016 0.482906 -0.004903 -0.000275 29 C -0.112188 0.175432 0.118314 -0.004903 5.391149 -0.012717 30 H 0.001581 0.411947 0.001692 -0.000275 -0.012717 0.464469 31 C 0.078268 0.180891 0.264050 0.012728 0.138328 0.001129 32 H -0.033044 -0.006657 0.436788 -0.006596 0.018185 0.000058 33 H -0.000407 -0.029060 0.004542 0.000019 0.436807 -0.002514 34 H 0.001756 0.001341 0.000124 -0.000188 -0.000282 0.000205 35 Cl -0.029487 0.009791 0.028431 0.002390 0.000551 0.000218 36 H 0.000039 0.000439 -0.000001 0.000000 -0.000002 0.000090 37 O 0.001683 0.014427 -0.051935 -0.000138 -0.086451 -0.000070 38 C -0.000393 -0.005653 0.001375 0.000022 -0.008300 -0.000099 39 H 0.000113 0.000529 -0.001097 0.000000 -0.001034 0.000002 40 H -0.000530 -0.002731 0.003206 -0.000003 0.005520 -0.000030 41 H -0.000010 -0.001602 0.001274 -0.000001 0.004210 0.000007 31 32 33 34 35 36 1 C -0.000003 0.000000 0.000000 0.000832 -0.000577 -0.006312 2 C 0.000045 -0.000002 0.000001 0.005938 0.001535 -0.071799 3 C 0.000176 -0.000003 -0.000005 -0.025924 -0.001309 0.010041 4 C 0.000015 -0.000001 -0.000000 -0.009942 -0.009788 0.001503 5 C -0.000002 0.000000 0.000000 0.003419 -0.005547 -0.000415 6 C 0.000000 -0.000000 -0.000000 -0.000634 0.000602 0.001003 7 C -0.000064 0.000001 0.000001 -0.001608 0.000963 0.468497 8 O 0.000000 0.000000 -0.000000 0.000002 0.000000 -0.039325 9 C -0.000000 0.000000 -0.000000 -0.000018 0.000003 -0.000975 10 C -0.000002 -0.000002 -0.000002 0.000001 -0.000001 0.007369 11 C -0.000642 0.000019 0.000122 -0.002826 0.000100 -0.112574 12 C -0.005690 -0.000405 -0.000491 0.001487 -0.010282 0.017724 13 O 0.000121 -0.000001 -0.000005 0.305958 -0.061221 0.001522 14 H -0.000000 0.000000 0.000000 0.000032 -0.000002 0.000898 15 H 0.000015 -0.000002 -0.000000 -0.000053 0.041450 0.000074 16 H -0.000000 0.000000 0.000000 -0.000043 -0.000159 -0.000002 17 H -0.000043 0.000001 0.000007 0.000004 -0.000000 -0.000010 18 H 0.000016 -0.000002 -0.000001 -0.000002 0.000001 0.000433 19 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.001557 20 H 0.000053 -0.000000 -0.000004 -0.000160 0.000014 -0.005868 21 H 0.000000 -0.000000 -0.000000 -0.000007 0.000003 0.000012 22 H 0.000001 -0.000000 -0.000000 -0.000000 -0.000000 0.009288 23 H 0.000764 -0.000075 -0.000001 -0.000841 -0.000734 0.000918 24 C -0.141732 0.012689 0.009152 0.000618 0.011323 0.000249 25 C 0.078268 -0.033044 -0.000407 0.001756 -0.029487 0.000039 26 C 0.180891 -0.006657 -0.029060 0.001341 0.009791 0.000439 27 C 0.264050 0.436788 0.004542 0.000124 0.028431 -0.000001 28 H 0.012728 -0.006596 0.000019 -0.000188 0.002390 0.000000 29 C 0.138328 0.018185 0.436807 -0.000282 0.000551 -0.000002 30 H 0.001129 0.000058 -0.002514 0.000205 0.000218 0.000090 31 C 4.959009 -0.070675 -0.041212 0.000089 -0.006737 0.000002 32 H -0.070675 0.489930 0.000002 0.000006 0.000520 0.000000 33 H -0.041212 0.000002 0.474909 -0.000004 0.000004 -0.000000 34 H 0.000089 0.000006 -0.000004 0.379548 0.099579 0.000002 35 Cl -0.006737 0.000520 0.000004 0.099579 17.734075 -0.000001 36 H 0.000002 0.000000 -0.000000 0.000002 -0.000001 0.615243 37 O 0.401622 0.010844 -0.008433 -0.000000 -0.000027 0.000000 38 C -0.058566 -0.000431 0.003415 -0.000000 -0.000024 0.000000 39 H 0.003444 -0.000222 -0.000549 -0.000000 0.000000 0.000000 40 H -0.008960 0.000184 0.001798 0.000000 0.000001 0.000000 41 H -0.007613 0.000122 0.001259 -0.000000 0.000001 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 4 C 0.000000 0.000000 0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 11 C -0.000004 0.000002 -0.000000 0.000000 0.000001 12 C 0.000075 0.000047 -0.000001 -0.000001 -0.000002 13 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 0.000000 0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.002044 0.000911 -0.000077 0.000440 0.000094 25 C 0.001683 -0.000393 0.000113 -0.000530 -0.000010 26 C 0.014427 -0.005653 0.000529 -0.002731 -0.001602 27 C -0.051935 0.001375 -0.001097 0.003206 0.001274 28 H -0.000138 0.000022 0.000000 -0.000003 -0.000001 29 C -0.086451 -0.008300 -0.001034 0.005520 0.004210 30 H -0.000070 -0.000099 0.000002 -0.000030 0.000007 31 C 0.401622 -0.058566 0.003444 -0.008960 -0.007613 32 H 0.010844 -0.000431 -0.000222 0.000184 0.000122 33 H -0.008433 0.003415 -0.000549 0.001798 0.001259 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000027 -0.000024 0.000000 0.000001 0.000001 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.837180 0.234772 -0.027561 -0.038548 -0.037712 38 C 0.234772 4.760766 0.404361 0.408933 0.410392 39 H -0.027561 0.404361 0.521506 -0.019270 -0.019172 40 H -0.038548 0.408933 -0.019270 0.549712 -0.034119 41 H -0.037712 0.410392 -0.019172 -0.034119 0.546778 Mulliken charges: 1 1 C -0.200627 2 C -0.019607 3 C 0.176495 4 C -0.187594 5 C -0.139062 6 C -0.172517 7 C 0.143445 8 O -0.345189 9 C 0.018377 10 C -0.192436 11 C 0.089083 12 C 0.106782 13 O -0.354908 14 H 0.142046 15 H 0.111661 16 H 0.150560 17 H 0.104827 18 H 0.101552 19 H 0.102254 20 H 0.086327 21 H 0.146418 22 H 0.085143 23 H 0.192092 24 C -0.005553 25 C -0.083057 26 C -0.156467 27 C -0.188831 28 H 0.147073 29 C -0.165309 30 H 0.156696 31 C 0.301173 32 H 0.148769 33 H 0.150652 34 H 0.241593 35 Cl -0.805660 36 H 0.103493 37 O -0.247681 38 C -0.151532 39 H 0.139026 40 H 0.134397 41 H 0.136096 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.058580 2 C -0.019607 3 C 0.176495 4 C -0.075933 5 C 0.011498 6 C -0.026099 7 C 0.246938 8 O -0.345189 9 C 0.205774 10 C 0.013942 11 C 0.175410 12 C 0.298874 13 O -0.113315 24 C -0.005553 25 C 0.064015 26 C 0.000229 27 C -0.040062 29 C -0.014657 31 C 0.301173 35 Cl -0.805660 37 O -0.247681 38 C 0.257987 Electronic spatial extent (au): = 8721.2379 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4051 Y= 15.1646 Z= 1.5802 Tot= 16.1764 Quadrupole moment (field-independent basis, Debye-Ang): XX= -99.3827 YY= -170.5874 ZZ= -133.0915 XY= -15.3811 XZ= 8.0887 YZ= -12.6631 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 34.9711 YY= -36.2335 ZZ= 1.2624 XY= -15.3811 XZ= 8.0887 YZ= -12.6631 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -295.6865 YYY= 371.4186 ZZZ= 12.4368 XYY= 52.8808 XXY= 67.8603 XXZ= -27.4888 XZZ= -27.3457 YZZ= 69.9471 YYZ= 34.9191 XYZ= 10.2433 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6239.4540 YYYY= -3697.5895 ZZZZ= -523.3080 XXXY= -155.8342 XXXZ= 379.1939 YYYX= -134.0825 YYYZ= -115.6272 ZZZX= -18.4448 ZZZY= -33.7153 XXYY= -1853.6484 XXZZ= -1403.3685 YYZZ= -637.5748 XXYZ= -66.0921 YYXZ= 5.8294 ZZXY= 41.9486 N-N= 1.909094981603D+03 E-N=-7.063811775427D+03 KE= 1.378350553038D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 579.483 11.470 361.811 16.247 -28.796 286.876 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53925 LenP2D= 109374. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095350 0.000020715 0.000111411 2 6 -0.000032748 -0.000046925 0.000014583 3 6 0.000060328 -0.000039863 -0.000075115 4 6 0.000073990 -0.000050993 -0.000072561 5 6 0.000009850 0.000022849 0.000030619 6 6 -0.000057406 0.000012616 0.000137294 7 6 -0.000042085 -0.000032638 -0.000044081 8 8 0.000000197 -0.000049120 -0.000163208 9 6 0.000060962 0.000000115 -0.000105372 10 6 0.000105797 0.000047422 0.000002759 11 6 -0.000012323 0.000072250 0.000046410 12 6 0.000023161 0.000048255 0.000087182 13 8 0.000082321 -0.000100133 -0.000207853 14 1 -0.000138772 0.000028412 0.000183524 15 1 0.000137444 -0.000056570 -0.000159596 16 1 0.000041454 0.000015101 0.000043549 17 1 0.000103668 0.000069100 0.000064665 18 1 0.000169262 0.000065796 -0.000003185 19 1 0.000140114 -0.000010829 -0.000181732 20 1 -0.000038716 0.000063726 0.000053777 21 1 -0.000096083 0.000072068 0.000215898 22 1 0.000006704 -0.000027213 -0.000108039 23 1 -0.000044791 0.000029508 -0.000004474 24 6 -0.000086237 0.000068752 0.000065976 25 6 -0.000009525 -0.000003325 -0.000011065 26 6 -0.000031389 0.000119861 0.000085159 27 6 -0.000015574 -0.000060724 -0.000024195 28 1 -0.000011553 -0.000049675 -0.000024962 29 6 -0.000041955 0.000068089 0.000067783 30 1 -0.000058200 0.000185096 0.000137192 31 6 -0.000003290 -0.000006814 -0.000005521 32 1 0.000001768 -0.000118879 -0.000078865 33 1 -0.000038387 0.000105490 0.000077182 34 1 0.000074054 -0.000104850 -0.000176702 35 17 -0.000020672 -0.000068114 0.000029545 36 1 -0.000121745 -0.000120632 -0.000015776 37 8 -0.000002505 -0.000054093 -0.000033941 38 6 -0.000021374 -0.000029531 0.000002740 39 1 -0.000009209 -0.000065010 -0.000001689 40 1 -0.000041412 -0.000034743 0.000052628 41 1 -0.000019770 0.000015449 -0.000011943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215898 RMS 0.000078712 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 40 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 0.79831 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.246627 -0.413517 0.225927 2 6 0 2.952278 -0.315674 -0.278164 3 6 0 2.205562 -1.489087 -0.425346 4 6 0 2.722765 -2.725642 -0.047519 5 6 0 4.017896 -2.799173 0.446285 6 6 0 4.783636 -1.645517 0.580870 7 6 0 2.373965 0.999933 -0.728877 8 8 0 3.128982 2.071376 -0.171036 9 6 0 2.270440 3.195827 -0.018469 10 6 0 0.950807 2.603824 0.453874 11 6 0 0.864257 1.308599 -0.400684 12 6 0 0.111959 0.297615 0.349698 13 8 0 0.947048 -1.349339 -0.924157 14 1 0 4.833017 0.486333 0.334614 15 1 0 2.106433 -3.607464 -0.149465 16 1 0 4.426777 -3.760391 0.726781 17 1 0 0.091502 3.247815 0.286064 18 1 0 1.006753 2.364667 1.515531 19 1 0 2.726880 3.870716 0.701713 20 1 0 0.360683 1.541304 -1.333898 21 1 0 5.794475 -1.703765 0.959903 22 1 0 2.144016 3.718423 -0.972778 23 1 0 0.634846 -0.163312 1.179162 24 6 0 -1.271427 0.112848 0.312237 25 6 0 -1.886439 -0.664794 1.329928 26 6 0 -2.096166 0.663660 -0.698641 27 6 0 -3.240375 -0.840310 1.361950 28 1 0 -1.265062 -1.107961 2.094989 29 6 0 -3.452678 0.470480 -0.691303 30 1 0 -1.656215 1.234488 -1.502160 31 6 0 -4.041540 -0.275947 0.350042 32 1 0 -3.719075 -1.414519 2.141249 33 1 0 -4.057948 0.888987 -1.478628 34 1 0 0.377444 -2.175443 -0.784554 35 17 0 -0.820452 -3.655941 -0.533700 36 1 0 2.447682 1.046343 -1.822032 37 8 0 -5.346185 -0.500887 0.452102 38 6 0 -6.242294 0.030519 -0.537139 39 1 0 -7.233767 -0.273311 -0.220998 40 1 0 -6.178017 1.117138 -0.566402 41 1 0 -6.019089 -0.388900 -1.516969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392487 0.000000 3 C 2.397280 1.398622 0.000000 4 C 2.782598 2.431834 1.392595 0.000000 5 C 2.406704 2.797880 2.400129 1.388025 0.000000 6 C 1.390031 2.420804 2.771896 2.410131 1.391183 7 C 2.533052 1.506124 2.513108 3.803396 4.303105 8 O 2.753435 2.395978 3.687042 4.815772 4.989338 9 C 4.122185 3.586501 4.702996 5.938791 6.261758 10 C 4.474230 3.614587 4.370281 5.638656 6.212847 11 C 3.846914 2.648227 3.102701 4.455769 5.247531 12 C 4.197202 2.972835 2.859400 4.014247 4.985556 13 O 3.617413 2.346640 1.360955 2.411613 3.661999 14 H 1.079536 2.134454 3.373921 3.862121 3.386951 15 H 3.862984 3.401161 2.138565 1.080679 2.159154 16 H 3.388934 3.879450 3.379352 2.138668 1.081574 17 H 5.538414 4.604438 5.235799 6.535825 7.211678 18 H 4.458494 3.766516 4.478344 5.594558 6.072521 19 H 4.570630 4.305442 5.501775 6.638774 6.798484 20 H 4.621141 3.358469 3.662283 5.043911 5.948445 21 H 2.144597 3.396718 3.852960 3.390359 2.149408 22 H 4.788611 4.172495 5.236566 6.535827 6.928507 23 H 3.743824 2.741807 2.607541 3.525577 4.350851 24 C 5.543774 4.286244 3.898676 4.913250 6.039435 25 C 6.236702 5.110873 4.528235 5.233471 6.340155 26 C 6.499705 5.159718 4.818078 5.927346 7.119257 27 C 7.584714 6.427609 5.768324 6.410938 7.573512 28 H 5.861258 4.903624 4.306108 4.807286 5.786888 29 C 7.803977 6.466234 5.993856 6.983248 8.233724 30 H 6.367554 5.013919 4.846722 6.080632 7.229273 31 C 8.290237 7.022087 6.410867 7.205199 8.445735 32 H 8.253658 7.181084 6.457112 6.928713 8.040578 33 H 8.577178 7.213570 6.782049 7.816117 9.084441 34 H 4.369901 3.216355 1.985480 2.519221 3.893186 35 Cl 6.063467 5.045411 3.723406 3.695431 5.010392 36 H 3.092173 2.119726 2.904783 4.177612 4.732740 37 O 9.595876 8.332592 7.666507 8.384934 9.642000 38 C 10.526010 9.204731 8.584169 9.391935 10.688581 39 H 11.489945 10.186294 9.519496 10.255563 11.550982 40 H 10.566167 9.246531 8.780473 9.708766 10.969033 41 H 10.412647 9.056789 8.369405 9.167315 10.507372 6 7 8 9 10 6 C 0.000000 7 C 3.810558 0.000000 8 O 4.137455 1.424509 0.000000 9 C 5.487620 2.310270 1.422941 0.000000 10 C 5.723950 2.448825 2.327759 1.521514 0.000000 11 C 5.005175 1.575501 2.400739 2.384338 1.554146 12 C 5.064955 2.602546 3.538336 3.632385 2.456241 13 O 4.131856 2.755596 4.126660 4.819769 4.186464 14 H 2.146594 2.727954 2.381549 3.746041 4.423748 15 H 3.398535 4.651387 5.770208 6.806529 6.346621 16 H 2.149728 5.384576 6.041511 7.320803 7.256727 17 H 6.785847 3.360464 3.289260 2.200730 1.086871 18 H 5.587487 2.961273 2.726607 2.154272 1.089698 19 H 5.888436 3.226846 2.039854 1.087417 2.195649 20 H 5.777948 2.170816 3.049050 2.848679 2.161787 21 H 1.081137 4.675666 4.757685 6.114085 6.501731 22 H 6.176833 2.739078 2.079834 1.095351 2.168274 23 H 4.446048 2.831658 3.610760 3.923430 2.878006 24 C 6.310927 3.893549 4.840763 4.707329 3.341160 25 C 6.783273 5.016078 5.907112 5.831142 4.416028 26 C 7.368930 4.482864 5.437114 5.093305 3.791645 27 C 8.102048 6.267285 7.169147 6.968861 5.500242 28 H 6.258455 5.065565 5.877982 5.957270 4.623925 29 C 8.598414 5.850770 6.793512 6.374504 5.025263 30 H 7.355618 4.110394 5.036903 4.633229 3.535211 31 C 8.933797 6.629528 7.562925 7.213190 5.764321 32 H 8.647788 7.154883 8.024589 7.860914 6.387654 33 H 9.425436 6.476415 7.399987 6.892175 5.635855 34 H 4.643246 3.751295 5.097337 5.746378 4.970296 35 Cl 6.057216 5.649739 6.966471 7.534308 6.580070 36 H 4.298457 1.096621 2.059284 2.811501 3.137855 37 O 10.195098 7.952855 8.878813 8.479394 7.020780 38 C 11.208486 8.672742 9.597914 9.096968 7.703552 39 H 12.122043 9.705031 10.624812 10.119579 8.701759 40 H 11.362497 8.554329 9.364141 8.717661 7.353322 41 H 11.076050 8.543612 9.568266 9.154893 7.837096 11 12 13 14 15 11 C 0.000000 12 C 1.466668 0.000000 13 O 2.710261 2.243332 0.000000 14 H 4.119204 4.724853 4.478276 0.000000 15 H 5.076790 4.413246 2.653950 4.942446 0.000000 16 H 6.297411 5.935256 4.543928 4.284098 2.484993 17 H 2.197574 2.950957 4.830157 5.487267 7.158526 18 H 2.192593 2.536243 4.444039 4.423008 6.296655 19 H 3.353966 4.441709 5.749803 4.003077 7.551996 20 H 1.085646 2.107871 2.977840 4.888627 5.564202 21 H 5.935704 6.055483 5.212759 2.472230 4.296094 22 H 2.787888 4.192865 5.207428 4.403000 7.372101 23 H 2.171420 1.083455 2.434765 4.331275 3.974042 24 C 2.549358 1.396173 2.930578 6.115900 5.046170 25 C 3.802056 2.425010 3.684853 6.889618 5.175997 26 C 3.044476 2.471603 3.655704 7.008041 6.017138 27 C 4.957085 3.682074 4.797906 8.245911 6.207244 28 H 4.074573 2.630184 3.750591 6.544254 4.759419 29 C 4.407134 3.717553 4.766922 8.348982 6.915703 30 H 2.751640 2.726453 3.713116 6.785544 6.279476 31 C 5.209724 4.192914 5.259445 8.907248 7.010427 32 H 5.906246 4.562662 5.583338 8.945135 6.632717 33 H 5.056298 4.591364 5.510674 9.082909 7.744956 34 H 3.538770 2.733684 1.013107 5.309400 2.333116 35 Cl 5.244292 4.156969 2.932051 7.062161 2.952396 36 H 2.143885 3.276066 2.966037 3.264132 4.957001 37 O 6.524652 5.517194 6.497595 10.227638 8.096557 38 C 7.221854 6.421397 7.330786 11.118913 9.115177 39 H 8.253044 7.389949 8.281184 12.103431 9.917714 40 H 7.046826 6.408951 7.548381 11.065831 9.546090 41 H 7.176911 6.445580 7.056978 11.043668 8.846092 16 17 18 19 20 16 H 0.000000 17 H 8.252502 0.000000 18 H 7.059393 1.768961 0.000000 19 H 7.818189 2.739705 2.426792 0.000000 20 H 6.991960 2.368315 3.035553 3.894709 0.000000 21 H 2.480858 7.582619 6.307388 6.368018 6.731872 22 H 8.002010 2.453358 3.052491 1.779563 2.837345 23 H 5.246177 3.567721 2.577235 4.569239 3.048992 24 C 6.902417 3.418520 3.421800 5.500884 2.722871 25 C 7.057138 4.506708 4.193167 6.499863 4.124608 26 C 8.009547 3.526102 4.174218 5.958857 2.685129 27 C 8.228945 5.382536 5.322928 7.631370 5.089921 28 H 6.426851 4.907673 4.189995 6.531771 4.628057 29 C 9.055222 4.607608 5.323963 7.189508 4.012644 30 H 8.180452 3.210256 4.180330 5.569405 2.047028 31 C 9.164915 5.431669 5.815193 7.945439 5.051497 32 H 8.594111 6.300760 6.083357 8.459097 6.120291 33 H 9.923261 5.088826 6.065791 7.725185 4.468866 34 H 4.603618 5.535315 5.128257 6.654689 3.757162 35 Cl 5.397512 7.011813 6.617080 8.411919 5.389504 36 H 5.789470 3.852549 3.866987 3.797937 2.199734 37 O 10.305853 6.606723 7.049973 9.184095 6.318915 38 C 11.392873 7.151617 7.887356 9.835037 6.820307 39 H 12.207633 8.143403 8.825001 10.827689 7.887144 40 H 11.744117 6.676329 7.583647 9.406780 6.597239 41 H 11.203459 7.335936 8.132690 9.977918 6.667885 21 22 23 24 25 21 H 0.000000 22 H 6.816248 0.000000 23 H 5.389142 4.687889 0.000000 24 C 7.324379 5.129979 2.112273 0.000000 25 C 7.759692 6.384325 2.575090 1.420796 0.000000 26 C 8.403434 5.233151 3.415912 1.416144 2.433900 27 C 9.084917 7.431329 3.938155 2.426347 1.365640 28 H 7.174989 6.657851 2.311006 2.160699 1.080659 29 C 9.641767 6.476985 4.539623 2.427519 2.797736 30 H 8.379014 4.570769 3.793717 2.167527 3.417747 31 C 9.957800 7.481039 4.750653 2.797520 2.399133 32 H 9.590979 8.391668 4.631172 3.416009 2.139833 33 H 10.475641 6.835638 5.494860 3.402100 3.875264 34 H 5.710503 6.155798 2.823315 3.026219 3.446485 35 Cl 7.056848 7.960031 4.153341 3.888799 3.681901 36 H 5.148134 2.820187 3.709017 4.388427 5.625607 37 O 11.216911 8.714125 6.034510 4.123092 3.573134 38 C 12.252864 9.171728 7.090720 5.043583 4.789872 39 H 13.159629 10.219683 7.992973 5.998580 5.581447 40 H 12.394664 8.728577 7.148542 5.084804 5.018864 41 H 12.141832 9.154372 7.182956 5.112537 5.025906 26 27 28 29 30 26 C 0.000000 27 C 2.795921 0.000000 28 H 3.410827 2.123875 0.000000 29 C 1.370218 2.445218 3.878216 0.000000 30 H 1.079372 3.875238 4.310400 2.113877 0.000000 31 C 2.401474 1.408662 3.383181 1.410075 3.376661 32 H 3.875260 1.079897 2.473520 3.412850 4.954499 33 H 2.123144 3.424584 4.955679 1.077674 2.426571 34 H 3.766515 4.413465 3.482687 4.656118 4.034644 35 Cl 4.507062 4.168608 3.687802 4.897020 5.054969 36 H 4.696277 6.786103 5.811071 6.035265 4.120642 37 O 3.639094 2.318938 4.441079 2.415843 4.521786 38 C 4.197300 3.657376 5.744308 2.828301 4.838690 39 H 5.244140 4.332943 6.456460 3.882145 5.918101 40 H 4.109092 4.022423 6.014250 2.803791 4.619103 41 H 4.143292 4.026562 6.013656 2.829616 4.655134 31 32 33 34 35 31 C 0.000000 32 H 2.146801 0.000000 33 H 2.168266 4.304008 0.000000 34 H 4.941944 5.091247 5.435547 0.000000 35 Cl 4.751922 4.536666 5.659562 1.920874 0.000000 36 H 6.969675 7.732551 6.516588 3.967638 5.869580 37 O 1.327823 2.517029 2.705369 6.090434 5.604323 38 C 2.392557 3.953294 2.528781 6.982006 6.556399 39 H 3.242901 4.385845 3.608101 7.865509 7.257450 40 H 2.710183 4.448265 2.319246 7.339125 7.175435 41 H 2.721983 4.441230 2.341055 6.681602 6.218216 36 37 38 39 40 36 H 0.000000 37 O 8.264985 0.000000 38 C 8.842994 1.436663 0.000000 39 H 9.901276 2.016884 1.084102 0.000000 40 H 8.716898 2.085018 1.088912 1.779679 0.000000 41 H 8.592974 2.083886 1.088944 1.779984 1.788011 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4055344 0.1585057 0.1215945 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1908.4157424075 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1908.3242346273 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53917 LenP2D= 109348. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.13D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000307 -0.000936 -0.000901 Rot= 1.000000 0.000175 -0.000045 0.000015 Ang= 0.02 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 27234507. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3000. Iteration 1 A*A^-1 deviation from orthogonality is 4.05D-15 for 2982 1999. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3000. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 2992 725. Error on total polarization charges = 0.01953 SCF Done: E(RB3LYP) = -1383.68480862 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.61477097D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.42008 -19.19839 -19.16430 -19.14494 -10.28355 Alpha occ. eigenvalues -- -10.26330 -10.24783 -10.24160 -10.23773 -10.22786 Alpha occ. eigenvalues -- -10.21858 -10.21529 -10.21270 -10.21153 -10.20432 Alpha occ. eigenvalues -- -10.19916 -10.19400 -10.18930 -10.18047 -10.17986 Alpha occ. eigenvalues -- -10.17677 -10.17429 -9.35300 -7.10940 -7.10856 Alpha occ. eigenvalues -- -7.10849 -1.11056 -1.06777 -1.05917 -0.90068 Alpha occ. eigenvalues -- -0.86443 -0.84982 -0.79790 -0.79102 -0.79058 Alpha occ. eigenvalues -- -0.74956 -0.74692 -0.72858 -0.71336 -0.68799 Alpha occ. eigenvalues -- -0.65326 -0.64133 -0.62782 -0.61321 -0.60874 Alpha occ. eigenvalues -- -0.57822 -0.56698 -0.55102 -0.54054 -0.52461 Alpha occ. eigenvalues -- -0.50778 -0.49771 -0.49737 -0.49444 -0.47726 Alpha occ. eigenvalues -- -0.47315 -0.46756 -0.46166 -0.45114 -0.44265 Alpha occ. eigenvalues -- -0.43643 -0.43097 -0.42120 -0.41829 -0.41426 Alpha occ. eigenvalues -- -0.40725 -0.39304 -0.38821 -0.37804 -0.37037 Alpha occ. eigenvalues -- -0.36576 -0.36173 -0.35471 -0.35008 -0.34475 Alpha occ. eigenvalues -- -0.33787 -0.29591 -0.28268 -0.27395 -0.26159 Alpha occ. eigenvalues -- -0.25836 -0.25290 -0.25167 -0.23619 Alpha virt. eigenvalues -- -0.12253 -0.03952 -0.02238 -0.00700 0.00061 Alpha virt. eigenvalues -- 0.03003 0.04251 0.04559 0.05307 0.05920 Alpha virt. eigenvalues -- 0.06217 0.07198 0.07527 0.08608 0.09073 Alpha virt. eigenvalues -- 0.09336 0.09722 0.09913 0.10534 0.11166 Alpha virt. eigenvalues -- 0.11542 0.11945 0.12270 0.12439 0.12616 Alpha virt. eigenvalues -- 0.13373 0.13745 0.14242 0.14649 0.15209 Alpha virt. eigenvalues -- 0.15844 0.16784 0.17350 0.17593 0.18201 Alpha virt. eigenvalues -- 0.18953 0.19225 0.19545 0.19890 0.20577 Alpha virt. eigenvalues -- 0.20918 0.21340 0.21955 0.22056 0.22363 Alpha virt. eigenvalues -- 0.22759 0.23086 0.23777 0.24442 0.24492 Alpha virt. eigenvalues -- 0.25022 0.25454 0.25685 0.27076 0.27127 Alpha virt. eigenvalues -- 0.27948 0.28226 0.28820 0.29157 0.30018 Alpha virt. eigenvalues -- 0.30207 0.31030 0.31192 0.31750 0.32280 Alpha virt. eigenvalues -- 0.32541 0.32912 0.33185 0.33395 0.34003 Alpha virt. eigenvalues -- 0.34830 0.34889 0.35623 0.35992 0.36333 Alpha virt. eigenvalues -- 0.36553 0.36950 0.37119 0.37673 0.38141 Alpha virt. eigenvalues -- 0.38181 0.38917 0.39126 0.39688 0.39793 Alpha virt. eigenvalues -- 0.40624 0.40956 0.41088 0.41493 0.41781 Alpha virt. eigenvalues -- 0.42024 0.42304 0.42588 0.43272 0.43549 Alpha virt. eigenvalues -- 0.43852 0.43941 0.44196 0.44546 0.44788 Alpha virt. eigenvalues -- 0.45494 0.45823 0.46121 0.46401 0.46642 Alpha virt. eigenvalues -- 0.46834 0.47426 0.47859 0.48836 0.49282 Alpha virt. eigenvalues -- 0.49634 0.49988 0.50239 0.50551 0.51142 Alpha virt. eigenvalues -- 0.51644 0.52132 0.52673 0.52780 0.53358 Alpha virt. eigenvalues -- 0.54648 0.54800 0.56912 0.57448 0.58193 Alpha virt. eigenvalues -- 0.58798 0.58996 0.59689 0.60490 0.60900 Alpha virt. eigenvalues -- 0.61384 0.61701 0.62066 0.62354 0.63383 Alpha virt. eigenvalues -- 0.63835 0.64123 0.64781 0.65718 0.65892 Alpha virt. eigenvalues -- 0.66419 0.67060 0.67536 0.67917 0.68423 Alpha virt. eigenvalues -- 0.68594 0.69557 0.70480 0.71143 0.71654 Alpha virt. eigenvalues -- 0.71931 0.72467 0.72956 0.73231 0.74385 Alpha virt. eigenvalues -- 0.74740 0.74889 0.75647 0.76482 0.76871 Alpha virt. eigenvalues -- 0.77393 0.78112 0.78825 0.79861 0.79905 Alpha virt. eigenvalues -- 0.80508 0.81345 0.82197 0.82331 0.82827 Alpha virt. eigenvalues -- 0.83788 0.84338 0.84968 0.85367 0.86021 Alpha virt. eigenvalues -- 0.86379 0.86988 0.87578 0.88191 0.88719 Alpha virt. eigenvalues -- 0.88936 0.89975 0.91186 0.91546 0.92494 Alpha virt. eigenvalues -- 0.93181 0.93431 0.94161 0.94491 0.95046 Alpha virt. eigenvalues -- 0.95893 0.96066 0.96752 0.97557 0.97928 Alpha virt. eigenvalues -- 0.98305 0.98525 0.99342 0.99848 1.00373 Alpha virt. eigenvalues -- 1.01022 1.01476 1.02313 1.02872 1.03703 Alpha virt. eigenvalues -- 1.03952 1.04782 1.05305 1.05488 1.05814 Alpha virt. eigenvalues -- 1.07039 1.07351 1.08173 1.08945 1.09465 Alpha virt. eigenvalues -- 1.09803 1.10492 1.11945 1.13199 1.13890 Alpha virt. eigenvalues -- 1.13941 1.14894 1.15252 1.15886 1.16148 Alpha virt. eigenvalues -- 1.17093 1.17547 1.17890 1.18427 1.19189 Alpha virt. eigenvalues -- 1.20695 1.21189 1.21783 1.22114 1.22718 Alpha virt. eigenvalues -- 1.23016 1.23572 1.23880 1.25027 1.25346 Alpha virt. eigenvalues -- 1.25514 1.26915 1.28300 1.28519 1.29353 Alpha virt. eigenvalues -- 1.29502 1.30057 1.30092 1.31241 1.31490 Alpha virt. eigenvalues -- 1.32060 1.32656 1.33171 1.34225 1.34657 Alpha virt. eigenvalues -- 1.35496 1.35615 1.35940 1.36773 1.37384 Alpha virt. eigenvalues -- 1.38145 1.38372 1.39254 1.39881 1.40148 Alpha virt. eigenvalues -- 1.40506 1.41300 1.41359 1.41810 1.42153 Alpha virt. eigenvalues -- 1.43704 1.43961 1.44518 1.45544 1.45830 Alpha virt. eigenvalues -- 1.46596 1.47201 1.47923 1.48060 1.48913 Alpha virt. eigenvalues -- 1.49443 1.49915 1.51025 1.51470 1.52035 Alpha virt. eigenvalues -- 1.52657 1.53054 1.53375 1.54501 1.55341 Alpha virt. eigenvalues -- 1.55927 1.56041 1.57271 1.57381 1.58188 Alpha virt. eigenvalues -- 1.58643 1.58859 1.59994 1.60895 1.62068 Alpha virt. eigenvalues -- 1.62366 1.63489 1.64058 1.64830 1.66031 Alpha virt. eigenvalues -- 1.66307 1.67157 1.67290 1.68265 1.68983 Alpha virt. eigenvalues -- 1.69764 1.70210 1.71134 1.72028 1.72961 Alpha virt. eigenvalues -- 1.74601 1.75047 1.76048 1.76364 1.78529 Alpha virt. eigenvalues -- 1.79343 1.79856 1.81442 1.81916 1.83021 Alpha virt. eigenvalues -- 1.83563 1.84140 1.85360 1.85911 1.86443 Alpha virt. eigenvalues -- 1.88360 1.89459 1.89632 1.90859 1.91483 Alpha virt. eigenvalues -- 1.92143 1.92402 1.92762 1.93351 1.95860 Alpha virt. eigenvalues -- 1.96957 1.97062 1.97975 1.99051 1.99627 Alpha virt. eigenvalues -- 2.00375 2.01285 2.01845 2.02430 2.03361 Alpha virt. eigenvalues -- 2.04643 2.06010 2.06834 2.07652 2.08398 Alpha virt. eigenvalues -- 2.09527 2.10589 2.12090 2.14165 2.14189 Alpha virt. eigenvalues -- 2.14831 2.16290 2.16587 2.16636 2.17076 Alpha virt. eigenvalues -- 2.17480 2.18169 2.18652 2.19185 2.20217 Alpha virt. eigenvalues -- 2.20596 2.20807 2.22066 2.24650 2.24955 Alpha virt. eigenvalues -- 2.25742 2.26122 2.26905 2.27462 2.28343 Alpha virt. 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Alpha virt. eigenvalues -- 3.35950 3.36027 3.37342 3.37670 3.38279 Alpha virt. eigenvalues -- 3.38821 3.39134 3.39797 3.40294 3.40751 Alpha virt. eigenvalues -- 3.42071 3.42520 3.43986 3.44235 3.45150 Alpha virt. eigenvalues -- 3.45703 3.45901 3.46562 3.46998 3.47425 Alpha virt. eigenvalues -- 3.48052 3.48897 3.49283 3.49814 3.51174 Alpha virt. eigenvalues -- 3.51459 3.51784 3.52492 3.53563 3.53927 Alpha virt. eigenvalues -- 3.54694 3.55336 3.56253 3.56705 3.57927 Alpha virt. eigenvalues -- 3.58340 3.58820 3.59230 3.60422 3.60671 Alpha virt. eigenvalues -- 3.61703 3.62601 3.63175 3.63698 3.64501 Alpha virt. eigenvalues -- 3.65753 3.66877 3.67077 3.68109 3.68363 Alpha virt. eigenvalues -- 3.68525 3.69288 3.69607 3.71047 3.71923 Alpha virt. eigenvalues -- 3.73378 3.73969 3.74297 3.74861 3.75350 Alpha virt. eigenvalues -- 3.76354 3.77178 3.77530 3.77959 3.78902 Alpha virt. eigenvalues -- 3.79314 3.79955 3.80491 3.80979 3.81229 Alpha virt. eigenvalues -- 3.81770 3.82983 3.83459 3.84286 3.85031 Alpha virt. eigenvalues -- 3.85593 3.85783 3.86239 3.87579 3.87646 Alpha virt. eigenvalues -- 3.88234 3.89092 3.89127 3.90142 3.91167 Alpha virt. eigenvalues -- 3.91386 3.92961 3.93597 3.94706 3.95154 Alpha virt. eigenvalues -- 3.95462 3.96149 3.96574 3.97364 3.98006 Alpha virt. eigenvalues -- 3.98732 3.98899 4.00670 4.00882 4.01565 Alpha virt. eigenvalues -- 4.03067 4.03856 4.04227 4.05493 4.05958 Alpha virt. eigenvalues -- 4.07083 4.07374 4.07776 4.08327 4.09188 Alpha virt. eigenvalues -- 4.10024 4.10610 4.10838 4.11542 4.12173 Alpha virt. eigenvalues -- 4.12903 4.14817 4.15156 4.15750 4.17378 Alpha virt. eigenvalues -- 4.17730 4.18246 4.18767 4.19729 4.19828 Alpha virt. eigenvalues -- 4.20767 4.21080 4.21330 4.22305 4.22661 Alpha virt. eigenvalues -- 4.23195 4.23721 4.24472 4.24915 4.25875 Alpha virt. eigenvalues -- 4.26028 4.27021 4.27114 4.28481 4.29387 Alpha virt. eigenvalues -- 4.29910 4.30171 4.30728 4.31717 4.32364 Alpha virt. eigenvalues -- 4.32994 4.34131 4.34760 4.36049 4.36476 Alpha virt. eigenvalues -- 4.37776 4.38922 4.39650 4.40815 4.41151 Alpha virt. eigenvalues -- 4.42551 4.43840 4.44987 4.46383 4.47551 Alpha virt. eigenvalues -- 4.48636 4.50355 4.50423 4.50671 4.52300 Alpha virt. eigenvalues -- 4.52672 4.53518 4.54636 4.55525 4.55983 Alpha virt. eigenvalues -- 4.56521 4.57507 4.58889 4.60135 4.62380 Alpha virt. eigenvalues -- 4.63141 4.63484 4.65050 4.66347 4.67348 Alpha virt. eigenvalues -- 4.67637 4.68285 4.69120 4.69878 4.71145 Alpha virt. eigenvalues -- 4.71832 4.72202 4.72738 4.73572 4.74004 Alpha virt. eigenvalues -- 4.75302 4.75940 4.77270 4.77505 4.78458 Alpha virt. eigenvalues -- 4.80217 4.80407 4.81300 4.82395 4.83554 Alpha virt. eigenvalues -- 4.85118 4.86359 4.88621 4.90331 4.90989 Alpha virt. eigenvalues -- 4.92124 4.93200 4.95047 4.95779 4.96390 Alpha virt. eigenvalues -- 4.96707 4.97666 4.99193 4.99865 5.00898 Alpha virt. eigenvalues -- 5.01995 5.02556 5.03429 5.05540 5.07253 Alpha virt. eigenvalues -- 5.08678 5.11053 5.11691 5.13072 5.13420 Alpha virt. eigenvalues -- 5.14500 5.15181 5.16565 5.18097 5.18966 Alpha virt. eigenvalues -- 5.19846 5.21323 5.22421 5.23686 5.24706 Alpha virt. eigenvalues -- 5.25280 5.26343 5.26854 5.29106 5.29878 Alpha virt. eigenvalues -- 5.30988 5.31688 5.32754 5.34756 5.34867 Alpha virt. eigenvalues -- 5.36237 5.37687 5.38450 5.38931 5.40982 Alpha virt. eigenvalues -- 5.41845 5.43534 5.44887 5.45705 5.48101 Alpha virt. eigenvalues -- 5.49227 5.52274 5.52985 5.53902 5.55109 Alpha virt. eigenvalues -- 5.55597 5.55851 5.57762 5.59435 5.60098 Alpha virt. eigenvalues -- 5.62119 5.63205 5.65307 5.67164 5.68640 Alpha virt. eigenvalues -- 5.70550 5.71874 5.73048 5.74370 5.76477 Alpha virt. eigenvalues -- 5.78610 5.80639 5.85310 5.86030 5.89953 Alpha virt. eigenvalues -- 5.91181 5.94028 5.96984 5.98685 6.03706 Alpha virt. eigenvalues -- 6.05637 6.08410 6.09551 6.17118 6.26038 Alpha virt. eigenvalues -- 6.27984 6.31808 6.37753 6.38869 6.42798 Alpha virt. eigenvalues -- 6.49373 6.56679 6.67510 6.73535 6.79068 Alpha virt. eigenvalues -- 6.81719 6.83697 6.86777 6.90560 6.91224 Alpha virt. eigenvalues -- 6.93802 6.94704 7.04756 7.18250 7.28805 Alpha virt. eigenvalues -- 7.36079 7.40589 7.46664 7.47973 7.58383 Alpha virt. eigenvalues -- 8.13053 8.13548 8.16688 8.20312 8.26877 Alpha virt. eigenvalues -- 10.77894 10.82524 10.99943 22.60272 22.78723 Alpha virt. eigenvalues -- 22.97353 23.08309 23.11040 23.13858 23.16900 Alpha virt. eigenvalues -- 23.20859 23.21540 23.25875 23.27449 23.28434 Alpha virt. eigenvalues -- 23.33250 23.40130 23.48274 23.56087 24.01977 Alpha virt. eigenvalues -- 24.05660 24.90497 44.25995 44.31904 44.45267 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.395042 0.078727 0.162901 -0.236464 0.126461 0.314277 2 C 0.078727 6.048563 -0.115213 0.241054 -0.240881 0.123938 3 C 0.162901 -0.115213 5.551193 0.097971 0.224426 -0.221756 4 C -0.236464 0.241054 0.097971 5.441569 0.183126 0.137878 5 C 0.126461 -0.240881 0.224426 0.183126 5.205165 0.306401 6 C 0.314277 0.123938 -0.221756 0.137878 0.306401 5.127947 7 C -0.094535 0.185807 -0.052621 -0.005808 -0.002607 0.006033 8 O 0.032737 -0.127241 0.001474 -0.000316 0.000508 -0.000535 9 C -0.002775 0.000882 0.001163 0.000043 -0.000012 -0.000020 10 C 0.001161 0.001343 0.003019 -0.000014 0.000031 -0.000044 11 C 0.041169 0.110263 -0.085908 0.007580 -0.001352 0.000051 12 C -0.011784 -0.052332 -0.018723 -0.006209 0.001032 0.000108 13 O 0.005079 -0.140112 0.351395 -0.077652 0.011289 -0.001932 14 H 0.445243 -0.058584 0.012290 -0.005938 0.013127 -0.039993 15 H -0.010579 0.033982 -0.098029 0.446348 -0.068022 0.021535 16 H 0.007874 -0.002510 0.008862 -0.033049 0.423111 -0.034865 17 H -0.000193 -0.000585 0.000006 0.000003 -0.000001 0.000003 18 H 0.000637 -0.002462 0.000512 -0.000046 0.000008 -0.000003 19 H -0.000734 0.002311 0.000011 0.000003 -0.000003 -0.000022 20 H -0.000975 0.001025 0.001028 0.000198 -0.000031 0.000063 21 H -0.044256 0.013153 -0.003975 0.011412 -0.039793 0.432927 22 H 0.000211 -0.003407 0.000262 -0.000004 -0.000001 0.000018 23 H -0.004472 0.001639 0.001642 0.007408 -0.001452 0.000987 24 C 0.001315 -0.012662 0.013022 -0.003291 0.000858 -0.000446 25 C -0.000158 0.001842 -0.000273 0.000727 -0.000110 0.000042 26 C -0.000212 -0.004022 0.006358 0.000380 -0.000006 0.000001 27 C 0.000019 -0.000607 -0.000132 -0.000137 0.000033 -0.000007 28 H -0.000070 0.000281 0.000181 0.000623 -0.000065 0.000018 29 C 0.000006 -0.000081 -0.000318 -0.000035 0.000003 -0.000001 30 H -0.000015 -0.000231 0.000277 0.000009 0.000000 0.000000 31 C -0.000003 0.000046 0.000170 0.000016 -0.000002 0.000000 32 H 0.000000 -0.000002 -0.000003 -0.000001 0.000000 -0.000000 33 H 0.000000 0.000001 -0.000005 -0.000000 0.000000 -0.000000 34 H 0.000858 0.006296 -0.026359 -0.010389 0.003479 -0.000646 35 Cl -0.000572 0.001416 -0.001724 -0.009341 -0.005553 0.000603 36 H -0.005942 -0.071857 0.009993 0.001518 -0.000420 0.001029 37 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C 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0.414106 -0.000033 -0.032452 -0.049422 -0.017579 12 C -0.001612 -0.007042 0.000023 0.006214 0.402903 0.234189 13 O 0.000007 -0.000027 0.000014 -0.000019 -0.016883 -0.011747 14 H -0.000334 -0.000052 -0.004451 0.000082 -0.000085 0.000041 15 H -0.000000 0.000003 -0.000018 0.000000 0.000284 -0.001263 16 H -0.000000 -0.000000 -0.003761 -0.000000 -0.000002 0.000008 17 H 0.001456 -0.008555 0.000000 -0.002752 0.000118 0.003720 18 H -0.011811 0.005897 -0.000000 0.008554 0.001808 -0.006023 19 H 0.588051 -0.000498 0.000001 -0.043021 -0.000118 0.000045 20 H -0.000498 0.564054 0.000000 0.004323 0.003307 -0.018276 21 H 0.000001 0.000000 0.493000 -0.000000 0.000002 -0.000002 22 H -0.043021 0.004323 -0.000000 0.633878 0.000185 -0.000469 23 H -0.000118 0.003307 0.000002 0.000185 0.469760 -0.021510 24 C 0.000045 -0.018276 -0.000002 -0.000469 -0.021510 5.387189 25 C -0.000003 0.000218 0.000000 0.000004 -0.003703 0.263981 26 C -0.000004 0.002884 -0.000000 0.000063 0.016263 0.194163 27 C 0.000000 -0.000054 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-0.004022 -0.000607 0.000281 -0.000081 -0.000231 3 C -0.000273 0.006358 -0.000132 0.000181 -0.000318 0.000277 4 C 0.000727 0.000380 -0.000137 0.000623 -0.000035 0.000009 5 C -0.000110 -0.000006 0.000033 -0.000065 0.000003 0.000000 6 C 0.000042 0.000001 -0.000007 0.000018 -0.000001 0.000000 7 C -0.001580 -0.000169 0.000403 -0.000156 0.000012 0.000050 8 O 0.000035 0.000147 0.000002 -0.000000 0.000001 0.000036 9 C -0.000060 0.000667 0.000005 0.000003 -0.000005 0.000129 10 C -0.000012 -0.004762 0.000451 -0.000043 0.000225 -0.001123 11 C 0.009873 -0.028104 -0.002650 0.000807 0.001803 -0.000835 12 C -0.046210 -0.116576 -0.018087 -0.003072 0.011022 -0.001976 13 O 0.000749 0.002571 0.000523 -0.000761 0.000632 -0.000189 14 H -0.000003 -0.000002 0.000000 -0.000001 0.000000 -0.000000 15 H 0.000466 -0.000080 -0.000144 0.000073 -0.000008 -0.000001 16 H -0.000002 0.000000 0.000000 -0.000001 0.000000 0.000000 17 H 0.000162 -0.000318 0.000050 -0.000005 -0.000037 0.000428 18 H -0.000143 0.001087 -0.000016 0.000014 -0.000030 0.000009 19 H -0.000003 -0.000004 0.000000 0.000000 0.000000 -0.000004 20 H 0.000218 0.002884 -0.000054 0.000027 0.001182 0.003160 21 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000004 0.000063 0.000000 -0.000000 0.000006 0.000044 23 H -0.003703 0.016263 -0.001467 0.004806 -0.001318 0.000229 24 C 0.263981 0.194163 0.061036 -0.042008 0.087971 -0.022209 25 C 5.147047 0.040769 0.332306 0.428431 -0.111638 0.001565 26 C 0.040769 5.413599 -0.129497 0.010768 0.178723 0.411706 27 C 0.332306 -0.129497 5.173361 -0.032915 0.117060 0.001704 28 H 0.428431 0.010768 -0.032915 0.482703 -0.004864 -0.000274 29 C -0.111638 0.178723 0.117060 -0.004864 5.386539 -0.012631 30 H 0.001565 0.411706 0.001704 -0.000274 -0.012631 0.464242 31 C 0.078378 0.178749 0.264442 0.012658 0.140888 0.001113 32 H -0.032886 -0.006612 0.436664 -0.006582 0.018050 0.000058 33 H -0.000397 -0.028739 0.004488 0.000019 0.436440 -0.002518 34 H 0.001697 0.001262 0.000128 -0.000201 -0.000271 0.000200 35 Cl -0.029884 0.009578 0.028641 0.002505 0.000535 0.000214 36 H 0.000043 0.000446 -0.000001 0.000000 -0.000003 0.000092 37 O 0.001685 0.014323 -0.051840 -0.000137 -0.086062 -0.000070 38 C -0.000384 -0.005640 0.001390 0.000022 -0.008234 -0.000099 39 H 0.000112 0.000527 -0.001091 0.000000 -0.001025 0.000002 40 H -0.000533 -0.002736 0.003203 -0.000003 0.005467 -0.000030 41 H -0.000003 -0.001571 0.001247 -0.000001 0.004134 0.000007 31 32 33 34 35 36 1 C -0.000003 0.000000 0.000000 0.000858 -0.000572 -0.005942 2 C 0.000046 -0.000002 0.000001 0.006296 0.001416 -0.071857 3 C 0.000170 -0.000003 -0.000005 -0.026359 -0.001724 0.009993 4 C 0.000016 -0.000001 -0.000000 -0.010389 -0.009341 0.001518 5 C -0.000002 0.000000 0.000000 0.003479 -0.005553 -0.000420 6 C 0.000000 -0.000000 -0.000000 -0.000646 0.000603 0.001029 7 C -0.000065 0.000001 0.000001 -0.001726 0.000966 0.467068 8 O 0.000000 0.000000 -0.000000 0.000002 0.000000 -0.039035 9 C -0.000000 0.000000 -0.000000 -0.000018 0.000003 -0.000990 10 C 0.000000 -0.000002 -0.000002 0.000003 -0.000001 0.007366 11 C -0.000609 0.000019 0.000121 -0.002772 0.000082 -0.111623 12 C -0.005485 -0.000412 -0.000500 0.001680 -0.010557 0.017515 13 O 0.000115 -0.000001 -0.000005 0.306669 -0.060490 0.001558 14 H -0.000000 0.000000 0.000000 0.000033 -0.000002 0.000954 15 H 0.000015 -0.000002 -0.000000 0.000014 0.041331 0.000075 16 H -0.000000 0.000000 0.000000 -0.000042 -0.000161 -0.000002 17 H -0.000041 0.000001 0.000007 0.000004 -0.000000 -0.000010 18 H 0.000017 -0.000002 -0.000001 -0.000002 0.000001 0.000438 19 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.001558 20 H 0.000052 -0.000000 -0.000004 -0.000165 0.000014 -0.005883 21 H 0.000000 -0.000000 -0.000000 -0.000007 0.000003 0.000012 22 H 0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.009256 23 H 0.000758 -0.000075 -0.000001 -0.000836 -0.000692 0.000921 24 C -0.140615 0.012638 0.009069 0.000560 0.012029 0.000276 25 C 0.078378 -0.032886 -0.000397 0.001697 -0.029884 0.000043 26 C 0.178749 -0.006612 -0.028739 0.001262 0.009578 0.000446 27 C 0.264442 0.436664 0.004488 0.000128 0.028641 -0.000001 28 H 0.012658 -0.006582 0.000019 -0.000201 0.002505 0.000000 29 C 0.140888 0.018050 0.436440 -0.000271 0.000535 -0.000003 30 H 0.001113 0.000058 -0.002518 0.000200 0.000214 0.000092 31 C 4.954998 -0.070426 -0.040959 0.000087 -0.006769 0.000003 32 H -0.070426 0.489498 0.000001 0.000006 0.000534 0.000000 33 H -0.040959 0.000001 0.474544 -0.000004 0.000004 -0.000000 34 H 0.000087 0.000006 -0.000004 0.380988 0.098462 0.000001 35 Cl -0.006769 0.000534 0.000004 0.098462 17.736274 -0.000000 36 H 0.000003 0.000000 -0.000000 0.000001 -0.000000 0.615177 37 O 0.401867 0.010817 -0.008379 -0.000000 -0.000027 0.000000 38 C -0.058385 -0.000431 0.003416 -0.000000 -0.000024 0.000000 39 H 0.003425 -0.000221 -0.000545 -0.000000 0.000000 0.000000 40 H -0.008946 0.000184 0.001781 0.000000 0.000001 0.000000 41 H -0.007558 0.000121 0.001233 -0.000000 0.000001 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 4 C 0.000000 0.000000 0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000002 -0.000000 0.000000 0.000001 12 C 0.000077 0.000048 -0.000001 -0.000001 -0.000002 13 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 0.000000 0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.002027 0.000906 -0.000077 0.000442 0.000089 25 C 0.001685 -0.000384 0.000112 -0.000533 -0.000003 26 C 0.014323 -0.005640 0.000527 -0.002736 -0.001571 27 C -0.051840 0.001390 -0.001091 0.003203 0.001247 28 H -0.000137 0.000022 0.000000 -0.000003 -0.000001 29 C -0.086062 -0.008234 -0.001025 0.005467 0.004134 30 H -0.000070 -0.000099 0.000002 -0.000030 0.000007 31 C 0.401867 -0.058385 0.003425 -0.008946 -0.007558 32 H 0.010817 -0.000431 -0.000221 0.000184 0.000121 33 H -0.008379 0.003416 -0.000545 0.001781 0.001233 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000027 -0.000024 0.000000 0.000001 0.000001 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.835262 0.234450 -0.027529 -0.038411 -0.037573 38 C 0.234450 4.761041 0.404336 0.408890 0.410421 39 H -0.027529 0.404336 0.521173 -0.019228 -0.019128 40 H -0.038411 0.408890 -0.019228 0.549117 -0.033934 41 H -0.037573 0.410421 -0.019128 -0.033934 0.545945 Mulliken charges: 1 1 C -0.199978 2 C -0.019781 3 C 0.176884 4 C -0.189171 5 C -0.138746 6 C -0.173589 7 C 0.144428 8 O -0.345063 9 C 0.018632 10 C -0.191727 11 C 0.088197 12 C 0.106232 13 O -0.358284 14 H 0.142014 15 H 0.111287 16 H 0.150364 17 H 0.104931 18 H 0.101708 19 H 0.102138 20 H 0.086243 21 H 0.146214 22 H 0.085085 23 H 0.190873 24 C -0.003952 25 C -0.082150 26 C -0.155984 27 C -0.188510 28 H 0.147217 29 C -0.164138 30 H 0.156931 31 C 0.302066 32 H 0.149069 33 H 0.150931 34 H 0.241013 35 Cl -0.807398 36 H 0.103585 37 O -0.246421 38 C -0.151727 39 H 0.139270 40 H 0.134738 41 H 0.136572 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.057964 2 C -0.019781 3 C 0.176884 4 C -0.077884 5 C 0.011617 6 C -0.027375 7 C 0.248013 8 O -0.345063 9 C 0.205855 10 C 0.014911 11 C 0.174440 12 C 0.297105 13 O -0.117271 24 C -0.003952 25 C 0.065067 26 C 0.000948 27 C -0.039441 29 C -0.013207 31 C 0.302066 35 Cl -0.807398 37 O -0.246421 38 C 0.258852 Electronic spatial extent (au): = 8726.9804 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5897 Y= 15.2703 Z= 1.6189 Tot= 16.3415 Quadrupole moment (field-independent basis, Debye-Ang): XX= -99.0226 YY= -170.8093 ZZ= -133.1024 XY= -15.3040 XZ= 8.1421 YZ= -12.6691 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 35.2888 YY= -36.4979 ZZ= 1.2090 XY= -15.3040 XZ= 8.1421 YZ= -12.6691 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -300.4505 YYY= 373.1328 ZZZ= 12.5579 XYY= 52.8110 XXY= 68.4548 XXZ= -27.0696 XZZ= -27.4753 YZZ= 70.0141 YYZ= 34.9396 XYZ= 10.4843 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6228.9543 YYYY= -3708.6904 ZZZZ= -524.5911 XXXY= -153.5852 XXXZ= 380.8506 YYYX= -134.7313 YYYZ= -115.4924 ZZZX= -18.3032 ZZZY= -33.3763 XXYY= -1854.9744 XXZZ= -1402.8845 YYZZ= -638.6781 XXYZ= -65.7013 YYXZ= 5.6747 ZZXY= 41.7611 N-N= 1.908324234627D+03 E-N=-7.062279471362D+03 KE= 1.378349109723D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 581.772 12.522 362.055 16.673 -28.734 286.773 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53917 LenP2D= 109348. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095736 0.000022748 0.000108895 2 6 -0.000024775 -0.000034790 0.000015295 3 6 0.000042991 -0.000031817 -0.000067340 4 6 0.000065064 -0.000044463 -0.000062630 5 6 -0.000000008 0.000023797 0.000033651 6 6 -0.000060826 0.000010526 0.000137762 7 6 -0.000034987 -0.000028408 -0.000051113 8 8 -0.000002951 -0.000047582 -0.000175927 9 6 0.000053541 0.000005455 -0.000108443 10 6 0.000105329 0.000039180 0.000009190 11 6 -0.000005421 0.000062036 0.000037942 12 6 0.000013107 0.000042908 0.000073467 13 8 0.000076950 -0.000078995 -0.000180711 14 1 -0.000133275 0.000028568 0.000181199 15 1 0.000119217 -0.000046466 -0.000146355 16 1 0.000027992 0.000014299 0.000044969 17 1 0.000102151 0.000055421 0.000076540 18 1 0.000176518 0.000051680 -0.000008430 19 1 0.000129570 -0.000007921 -0.000187917 20 1 -0.000034398 0.000062992 0.000051744 21 1 -0.000102665 0.000064522 0.000214359 22 1 -0.000008716 -0.000025325 -0.000104422 23 1 -0.000034046 0.000020313 -0.000009658 24 6 -0.000065571 0.000057910 0.000056234 25 6 -0.000002967 -0.000010896 -0.000015993 26 6 -0.000026477 0.000113446 0.000081277 27 6 -0.000010527 -0.000061645 -0.000026604 28 1 -0.000005388 -0.000056363 -0.000033999 29 6 -0.000039723 0.000067452 0.000069419 30 1 -0.000054589 0.000176778 0.000135593 31 6 -0.000001308 -0.000006997 -0.000004730 32 1 0.000008608 -0.000118603 -0.000081340 33 1 -0.000035072 0.000109518 0.000084573 34 1 0.000062830 -0.000084953 -0.000159572 35 17 -0.000011130 -0.000057296 0.000011448 36 1 -0.000117440 -0.000121911 -0.000014290 37 8 0.000002703 -0.000052228 -0.000031395 38 6 -0.000018941 -0.000028507 0.000003441 39 1 -0.000004598 -0.000068147 -0.000004515 40 1 -0.000042136 -0.000036229 0.000057162 41 1 -0.000012902 0.000019993 -0.000008773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214359 RMS 0.000075361 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 40 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09993 NET REACTION COORDINATE UP TO THIS POINT = 0.89825 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.241895 -0.412340 0.233609 2 6 0 2.950111 -0.317063 -0.277408 3 6 0 2.206565 -1.492000 -0.430092 4 6 0 2.725576 -2.727791 -0.051746 5 6 0 4.018215 -2.798799 0.449021 6 6 0 4.780191 -1.643434 0.589852 7 6 0 2.371457 0.997268 -0.731501 8 8 0 3.130540 2.070088 -0.182039 9 6 0 2.274321 3.195678 -0.026153 10 6 0 0.956725 2.606092 0.454748 11 6 0 0.863339 1.310540 -0.398912 12 6 0 0.109485 0.302622 0.353276 13 8 0 0.950765 -1.354379 -0.935022 14 1 0 4.825364 0.488859 0.346458 15 1 0 2.112503 -3.611292 -0.158789 16 1 0 4.428225 -3.759469 0.729835 17 1 0 0.097391 3.251210 0.291359 18 1 0 1.018589 2.367526 1.516197 19 1 0 2.735755 3.871062 0.690409 20 1 0 0.358265 1.545413 -1.330786 21 1 0 5.789080 -1.699573 0.974392 22 1 0 2.142949 3.717072 -0.980456 23 1 0 0.633818 -0.163367 1.179024 24 6 0 -1.272605 0.116586 0.315076 25 6 0 -1.887062 -0.666610 1.329529 26 6 0 -2.098433 0.670984 -0.693727 27 6 0 -3.240474 -0.844346 1.360300 28 1 0 -1.265164 -1.112069 2.092808 29 6 0 -3.454277 0.475575 -0.687662 30 1 0 -1.659150 1.246353 -1.494338 31 6 0 -4.042239 -0.276824 0.350313 32 1 0 -3.718738 -1.422811 2.136705 33 1 0 -4.060176 0.896467 -1.473229 34 1 0 0.381797 -2.179706 -0.794459 35 17 0 -0.820986 -3.659430 -0.533568 36 1 0 2.440322 1.038244 -1.825173 37 8 0 -5.346000 -0.504631 0.450646 38 6 0 -6.243375 0.028550 -0.536830 39 1 0 -7.234175 -0.277948 -0.221217 40 1 0 -6.180783 1.115309 -0.562567 41 1 0 -6.019605 -0.387617 -1.517884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392451 0.000000 3 C 2.397651 1.398804 0.000000 4 C 2.782438 2.431655 1.392730 0.000000 5 C 2.406579 2.797778 2.400550 1.388066 0.000000 6 C 1.390059 2.420866 2.772503 2.410171 1.391154 7 C 2.533174 1.506156 2.512865 3.803094 4.302972 8 O 2.751422 2.395859 3.688325 4.816702 4.989215 9 C 4.117842 3.585969 4.705538 5.940688 6.261048 10 C 4.466786 3.613098 4.374861 5.642311 6.211731 11 C 3.844872 2.649240 3.107967 4.460557 5.249658 12 C 4.195510 2.975051 2.869160 4.023850 4.990606 13 O 3.617274 2.346458 1.360487 2.411719 3.662127 14 H 1.079506 2.134313 3.374159 3.861932 3.386843 15 H 3.862846 3.401118 2.138657 1.080690 2.159008 16 H 3.388839 3.879371 3.379737 2.138748 1.081597 17 H 5.531893 4.603703 5.240911 6.540147 7.211125 18 H 4.445490 3.762288 4.482774 5.597722 6.068569 19 H 4.563404 4.303836 5.504362 6.640463 6.796324 20 H 4.621981 3.360965 3.667879 5.049789 5.952741 21 H 2.144647 3.396775 3.853580 3.390464 2.149482 22 H 4.788693 4.173732 5.238453 6.537447 6.929402 23 H 3.738184 2.740444 2.613055 3.530795 4.351156 24 C 5.540406 4.286072 3.904798 4.920415 6.042366 25 C 6.231356 5.109077 4.531590 5.237634 6.339860 26 C 6.498715 5.161139 4.825040 5.935897 7.124511 27 C 7.579043 6.425220 5.770199 6.413656 7.572244 28 H 5.854395 4.900868 4.308396 4.809955 5.784565 29 C 7.801807 6.466280 5.998569 6.989744 8.237216 30 H 6.368626 5.017019 4.855404 6.091035 7.236876 31 C 8.286064 7.020585 6.413520 7.209175 8.446362 32 H 8.247090 7.178033 6.457743 6.929752 8.037540 33 H 8.576168 7.214345 6.787117 7.823189 9.089029 34 H 4.368165 3.214502 1.983805 2.518992 3.892693 35 Cl 6.063407 5.045612 3.724852 3.698405 5.012388 36 H 3.096521 2.119509 2.898798 4.172461 4.731238 37 O 9.590794 8.330108 7.667583 8.387202 9.641148 38 C 10.522777 9.203637 8.586323 9.395467 10.689529 39 H 11.485865 10.184516 9.520773 10.258025 11.550766 40 H 10.564081 9.246958 8.784260 9.713577 10.971013 41 H 10.409933 9.055361 8.370951 9.170832 10.509061 6 7 8 9 10 6 C 0.000000 7 C 3.810679 0.000000 8 O 4.136110 1.424451 0.000000 9 C 5.484145 2.310835 1.422802 0.000000 10 C 5.718008 2.448871 2.327718 1.521491 0.000000 11 C 5.004533 1.575809 2.400864 2.384023 1.554320 12 C 5.065432 2.603035 3.540802 3.633216 2.456438 13 O 4.131985 2.755001 4.128606 4.825025 4.197241 14 H 2.146614 2.728028 2.377398 3.738119 4.411436 15 H 3.398454 4.651224 5.771917 6.810185 6.353591 16 H 2.149670 5.384454 6.041460 7.320171 7.255850 17 H 6.780505 3.361231 3.289247 2.200663 1.086889 18 H 5.576339 2.959730 2.726318 2.154424 1.089686 19 H 5.882133 3.226954 2.039737 1.087440 2.195594 20 H 5.780227 2.170840 3.046377 2.845472 2.161325 21 H 1.081147 4.675806 4.755577 6.108855 6.493107 22 H 6.177049 2.740717 2.079751 1.095355 2.168228 23 H 4.441862 2.831355 3.615859 3.927707 2.880755 24 C 6.309477 3.892314 4.842621 4.709344 3.344706 25 C 6.778906 5.015108 5.911910 5.837143 4.423001 26 C 7.370181 4.481942 5.437047 5.093202 3.794421 27 C 8.097110 6.265855 7.173741 6.975458 5.508360 28 H 6.252003 5.064685 5.884154 5.964447 4.630848 29 C 8.598181 5.849211 6.793965 6.376001 5.030025 30 H 7.359336 4.109715 5.034065 4.628998 3.534209 31 C 8.930861 6.627905 7.565723 7.217959 5.771634 32 H 8.641366 7.153590 8.030537 7.869253 6.396952 33 H 9.426532 6.475047 7.399390 6.892478 5.639966 34 H 4.642174 3.749117 5.098177 5.750365 4.979451 35 Cl 6.058011 5.649398 6.968896 7.538627 6.587397 36 H 4.301015 1.096604 2.059367 2.813992 3.139625 37 O 10.190976 7.950617 8.881509 8.484628 7.028581 38 C 11.206425 8.671311 9.600211 9.101793 7.711575 39 H 12.118885 9.703336 10.627423 10.124999 8.710078 40 H 11.361412 8.554723 9.367879 8.723787 7.362159 41 H 11.074982 8.540856 9.568175 9.157209 7.843644 11 12 13 14 15 11 C 0.000000 12 C 1.466282 0.000000 13 O 2.719716 2.261220 0.000000 14 H 4.114411 4.719560 4.477972 0.000000 15 H 5.083553 4.426400 2.654398 4.942280 0.000000 16 H 6.299800 5.940867 4.544109 4.284039 2.484788 17 H 2.197578 2.949263 4.841870 5.476070 7.166397 18 H 2.192935 2.538245 4.457090 4.403318 6.304640 19 H 3.353928 4.443503 5.756166 3.990497 7.556137 20 H 1.085658 2.107721 2.986048 4.887170 5.571583 21 H 5.933774 6.054120 5.212898 2.472303 4.296043 22 H 2.786932 4.191931 5.209893 4.401978 7.374347 23 H 2.171397 1.083481 2.447071 4.322919 3.983020 24 C 2.549031 1.395077 2.944462 6.109402 5.057725 25 C 3.802806 2.424598 3.695196 6.881729 5.184859 26 C 3.044346 2.471195 3.668505 7.003865 6.029597 27 C 4.957786 3.681284 4.805738 8.237904 6.214337 28 H 4.075319 2.630015 3.759895 6.535078 4.767016 29 C 4.407080 3.716701 4.776434 8.343983 6.926127 30 H 2.750823 2.726238 3.726701 6.783159 6.293312 31 C 5.210160 4.191966 5.267191 8.900600 7.018456 32 H 5.907283 4.562129 5.589672 8.936506 6.637930 33 H 5.056344 4.590735 5.519557 9.079110 7.755619 34 H 3.545443 2.748345 1.012249 5.307375 2.334279 35 Cl 5.249351 4.165347 2.934881 7.061446 2.957724 36 H 2.143651 3.274077 2.955638 3.272038 4.949999 37 O 6.524759 5.515745 6.503183 10.220299 8.102593 38 C 7.222735 6.420766 7.336668 11.113463 9.122065 39 H 8.253763 7.388940 8.286221 12.097220 9.923481 40 H 7.048727 6.408330 7.556260 11.061376 9.554182 41 H 7.177099 6.445418 7.061191 11.038901 8.852706 16 17 18 19 20 16 H 0.000000 17 H 8.252151 0.000000 18 H 7.055781 1.769105 0.000000 19 H 7.816074 2.739419 2.427180 0.000000 20 H 6.996607 2.368365 3.035986 3.891829 0.000000 21 H 2.480909 7.574438 6.292251 6.358885 6.733315 22 H 8.002890 2.453333 3.052660 1.779584 2.832654 23 H 5.247023 3.568618 2.582082 4.575314 3.048771 24 C 6.906177 3.421011 3.429138 5.504898 2.722158 25 C 7.057496 4.512778 4.205191 6.509176 4.124538 26 C 8.015779 3.528400 4.180651 5.960344 2.684369 27 C 8.228267 5.390506 5.336670 7.641933 5.089579 28 H 6.425037 4.913245 4.201855 6.542604 4.628037 29 C 9.059732 4.612698 5.333199 7.193394 4.011688 30 H 8.189098 3.208364 4.182181 5.565735 2.046008 31 C 9.166331 5.439397 5.827852 7.953730 5.050850 32 H 8.591406 6.309882 6.098684 8.472151 6.120114 33 H 9.928957 5.093521 6.074088 7.727498 4.468114 34 H 4.603553 5.545696 5.140229 6.660161 3.763604 35 Cl 5.400037 7.020033 6.626444 8.417650 5.395978 36 H 5.787735 3.855677 3.866919 3.800038 2.199227 37 O 10.305696 6.615302 7.063475 9.193418 6.317818 38 C 11.394585 7.160779 7.900750 9.843566 6.820036 39 H 12.208073 8.152886 8.838849 10.837197 7.886757 40 H 11.746694 6.686310 7.597386 9.416410 6.598053 41 H 11.206194 7.343846 8.144485 9.983448 6.666996 21 22 23 24 25 21 H 0.000000 22 H 6.815845 0.000000 23 H 5.383172 4.690270 0.000000 24 C 7.321238 5.129123 2.111688 0.000000 25 C 7.753469 6.386993 2.575022 1.421291 0.000000 26 C 8.403275 5.229740 3.415923 1.416698 2.434625 27 C 9.078171 7.434172 3.937858 2.426601 1.365380 28 H 7.166476 6.661890 2.311097 2.161013 1.080641 29 C 9.640194 6.474718 4.539304 2.427767 2.798180 30 H 8.381482 4.563385 3.793663 2.167896 3.418420 31 C 9.953318 7.481892 4.750278 2.797658 2.399081 32 H 9.582597 8.396097 4.631208 3.416378 2.139722 33 H 10.475597 6.832086 5.494659 3.402471 3.875705 34 H 5.709472 6.156968 2.832627 3.039913 3.456661 35 Cl 7.057475 7.962249 4.155946 3.896467 3.683018 36 H 5.152415 2.824552 3.705743 4.383600 5.620046 37 O 11.211253 8.715227 6.033673 4.122722 3.572523 38 C 12.249497 9.172373 7.090611 5.044012 4.789990 39 H 13.155062 10.220913 7.992441 5.998632 5.580994 40 H 12.392071 8.730883 7.148911 5.085069 5.019094 41 H 12.139922 9.152299 7.182732 5.113510 5.026282 26 27 28 29 30 26 C 0.000000 27 C 2.796339 0.000000 28 H 3.411509 2.123698 0.000000 29 C 1.369867 2.445823 3.878639 0.000000 30 H 1.079350 3.875637 4.311032 2.113601 0.000000 31 C 2.401404 1.408894 3.383204 1.410388 3.376673 32 H 3.875656 1.079890 2.473562 3.413335 4.954877 33 H 2.122947 3.425088 4.956100 1.077673 2.426478 34 H 3.779963 4.421201 3.491223 4.666625 4.048849 35 Cl 4.517744 4.167176 3.685674 4.904716 5.068758 36 H 4.692052 6.779589 5.805605 6.029663 4.118062 37 O 3.638454 2.318645 4.440596 2.415608 4.521258 38 C 4.197366 3.657658 5.744440 2.828718 4.838903 39 H 5.244004 4.332626 6.455970 3.882395 5.918212 40 H 4.108553 4.022820 6.014610 2.803345 4.618499 41 H 4.144329 4.026924 6.013870 2.831126 4.656606 31 32 33 34 35 31 C 0.000000 32 H 2.146890 0.000000 33 H 2.168464 4.304329 0.000000 34 H 4.950107 5.096959 5.445613 0.000000 35 Cl 4.753919 4.530981 5.668467 1.924664 0.000000 36 H 6.963171 7.725755 6.511563 3.956653 5.862808 37 O 1.327311 2.516710 2.705127 6.096213 5.603319 38 C 2.392754 3.953230 2.529126 6.988252 6.557707 39 H 3.242699 4.385066 3.608469 7.870725 7.256789 40 H 2.710120 4.448572 2.318225 7.346996 7.178190 41 H 2.722574 4.440905 2.343123 6.686769 6.220875 36 37 38 39 40 36 H 0.000000 37 O 8.257519 0.000000 38 C 8.836623 1.436897 0.000000 39 H 9.894490 2.016926 1.084083 0.000000 40 H 8.713413 2.085107 1.088864 1.779696 0.000000 41 H 8.584747 2.083878 1.088915 1.780043 1.788127 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4048369 0.1584691 0.1215384 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1907.7655942969 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1907.6741421668 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53910 LenP2D= 109317. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.14D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000208 -0.000782 -0.001073 Rot= 1.000000 0.000153 -0.000042 0.000005 Ang= 0.02 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 27234507. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 2996. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 2982 1996. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 2996. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3003 2912. Error on total polarization charges = 0.01954 SCF Done: E(RB3LYP) = -1383.68488941 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.60380427D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53910 LenP2D= 109317. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 39 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 42 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 120 vectors produced by pass 0 Test12= 7.35D-14 1.00D-09 XBig12= 1.45D-01 1.65D-01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 7.35D-14 1.00D-09 XBig12= 3.32D-02 4.79D-02. 120 vectors produced by pass 2 Test12= 7.35D-14 1.00D-09 XBig12= 4.34D-04 2.05D-03. 120 vectors produced by pass 3 Test12= 7.35D-14 1.00D-09 XBig12= 2.39D-06 1.78D-04. 120 vectors produced by pass 4 Test12= 7.35D-14 1.00D-09 XBig12= 6.53D-09 7.77D-06. 118 vectors produced by pass 5 Test12= 7.35D-14 1.00D-09 XBig12= 2.06D-11 3.58D-07. 45 vectors produced by pass 6 Test12= 7.35D-14 1.00D-09 XBig12= 4.69D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 763 with 126 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41982 -19.19900 -19.16311 -19.14491 -10.28425 Alpha occ. eigenvalues -- -10.26288 -10.24781 -10.24125 -10.23800 -10.22789 Alpha occ. eigenvalues -- -10.21905 -10.21574 -10.21316 -10.21161 -10.20474 Alpha occ. eigenvalues -- -10.19953 -10.19412 -10.18897 -10.18026 -10.17960 Alpha occ. eigenvalues -- -10.17645 -10.17400 -9.35272 -7.10912 -7.10829 Alpha occ. eigenvalues -- -7.10822 -1.11119 -1.06702 -1.05910 -0.90099 Alpha occ. eigenvalues -- -0.86413 -0.84992 -0.79812 -0.79115 -0.79075 Alpha occ. eigenvalues -- -0.74972 -0.74664 -0.72859 -0.71299 -0.68811 Alpha occ. eigenvalues -- -0.65351 -0.64113 -0.62786 -0.61306 -0.60873 Alpha occ. eigenvalues -- -0.57820 -0.56725 -0.55067 -0.54077 -0.52474 Alpha occ. eigenvalues -- -0.50785 -0.49811 -0.49731 -0.49432 -0.47733 Alpha occ. eigenvalues -- -0.47318 -0.46702 -0.46200 -0.45108 -0.44263 Alpha occ. eigenvalues -- -0.43614 -0.43100 -0.42119 -0.41840 -0.41441 Alpha occ. eigenvalues -- -0.40697 -0.39315 -0.38821 -0.37819 -0.37035 Alpha occ. eigenvalues -- -0.36598 -0.36172 -0.35484 -0.34983 -0.34447 Alpha occ. eigenvalues -- -0.33779 -0.29631 -0.28280 -0.27413 -0.26137 Alpha occ. eigenvalues -- -0.25815 -0.25265 -0.25144 -0.23578 Alpha virt. eigenvalues -- -0.12345 -0.03976 -0.02208 -0.00678 0.00023 Alpha virt. eigenvalues -- 0.02999 0.04243 0.04562 0.05298 0.05923 Alpha virt. eigenvalues -- 0.06217 0.07194 0.07523 0.08611 0.09073 Alpha virt. eigenvalues -- 0.09328 0.09715 0.09906 0.10529 0.11153 Alpha virt. eigenvalues -- 0.11539 0.11950 0.12262 0.12453 0.12592 Alpha virt. eigenvalues -- 0.13375 0.13741 0.14246 0.14638 0.15212 Alpha virt. eigenvalues -- 0.15829 0.16768 0.17348 0.17583 0.18211 Alpha virt. eigenvalues -- 0.18943 0.19236 0.19550 0.19888 0.20576 Alpha virt. eigenvalues -- 0.20929 0.21345 0.21951 0.22049 0.22370 Alpha virt. eigenvalues -- 0.22754 0.23087 0.23758 0.24450 0.24487 Alpha virt. eigenvalues -- 0.25036 0.25458 0.25679 0.27088 0.27118 Alpha virt. eigenvalues -- 0.27951 0.28210 0.28827 0.29144 0.30021 Alpha virt. eigenvalues -- 0.30221 0.31036 0.31180 0.31746 0.32272 Alpha virt. eigenvalues -- 0.32532 0.32910 0.33216 0.33402 0.33988 Alpha virt. eigenvalues -- 0.34852 0.34898 0.35619 0.36000 0.36353 Alpha virt. eigenvalues -- 0.36550 0.36941 0.37132 0.37694 0.38122 Alpha virt. eigenvalues -- 0.38178 0.38903 0.39129 0.39679 0.39789 Alpha virt. eigenvalues -- 0.40630 0.40952 0.41077 0.41498 0.41778 Alpha virt. eigenvalues -- 0.42019 0.42308 0.42552 0.43266 0.43545 Alpha virt. eigenvalues -- 0.43849 0.43957 0.44169 0.44543 0.44777 Alpha virt. eigenvalues -- 0.45479 0.45832 0.46110 0.46409 0.46636 Alpha virt. eigenvalues -- 0.46828 0.47436 0.47882 0.48832 0.49272 Alpha virt. eigenvalues -- 0.49620 0.50011 0.50235 0.50570 0.51153 Alpha virt. eigenvalues -- 0.51640 0.52102 0.52649 0.52768 0.53351 Alpha virt. eigenvalues -- 0.54589 0.54778 0.56884 0.57436 0.58169 Alpha virt. eigenvalues -- 0.58780 0.58980 0.59670 0.60429 0.60879 Alpha virt. eigenvalues -- 0.61368 0.61693 0.62018 0.62345 0.63355 Alpha virt. eigenvalues -- 0.63814 0.64094 0.64831 0.65679 0.65881 Alpha virt. eigenvalues -- 0.66440 0.67069 0.67550 0.67857 0.68450 Alpha virt. eigenvalues -- 0.68557 0.69536 0.70469 0.71125 0.71619 Alpha virt. eigenvalues -- 0.71923 0.72463 0.72971 0.73214 0.74437 Alpha virt. eigenvalues -- 0.74687 0.74818 0.75628 0.76454 0.76887 Alpha virt. eigenvalues -- 0.77384 0.78121 0.78783 0.79828 0.79873 Alpha virt. eigenvalues -- 0.80483 0.81358 0.82139 0.82335 0.82808 Alpha virt. eigenvalues -- 0.83783 0.84284 0.84947 0.85334 0.85991 Alpha virt. eigenvalues -- 0.86391 0.86967 0.87590 0.88165 0.88732 Alpha virt. eigenvalues -- 0.88913 0.90007 0.91170 0.91535 0.92476 Alpha virt. eigenvalues -- 0.93155 0.93496 0.94125 0.94491 0.95000 Alpha virt. eigenvalues -- 0.95861 0.96043 0.96726 0.97538 0.97907 Alpha virt. eigenvalues -- 0.98268 0.98507 0.99338 0.99827 1.00363 Alpha virt. eigenvalues -- 1.01034 1.01391 1.02272 1.02831 1.03670 Alpha virt. eigenvalues -- 1.03948 1.04744 1.05266 1.05425 1.05814 Alpha virt. eigenvalues -- 1.07045 1.07306 1.08120 1.08963 1.09457 Alpha virt. eigenvalues -- 1.09778 1.10461 1.11951 1.13180 1.13870 Alpha virt. eigenvalues -- 1.13930 1.14839 1.15305 1.15852 1.16049 Alpha virt. eigenvalues -- 1.17132 1.17510 1.17896 1.18369 1.19197 Alpha virt. eigenvalues -- 1.20682 1.21188 1.21785 1.22113 1.22710 Alpha virt. eigenvalues -- 1.22991 1.23574 1.23867 1.25001 1.25306 Alpha virt. eigenvalues -- 1.25476 1.26888 1.28285 1.28512 1.29380 Alpha virt. eigenvalues -- 1.29517 1.30020 1.30095 1.31275 1.31443 Alpha virt. eigenvalues -- 1.32066 1.32664 1.33159 1.34243 1.34640 Alpha virt. eigenvalues -- 1.35515 1.35558 1.35893 1.36750 1.37340 Alpha virt. eigenvalues -- 1.38101 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Alpha virt. eigenvalues -- 3.54701 3.55340 3.56185 3.56681 3.57872 Alpha virt. eigenvalues -- 3.58347 3.58734 3.59128 3.60396 3.60627 Alpha virt. eigenvalues -- 3.61696 3.62612 3.63194 3.63629 3.64473 Alpha virt. eigenvalues -- 3.65752 3.66850 3.66963 3.68035 3.68366 Alpha virt. eigenvalues -- 3.68514 3.69300 3.69596 3.70975 3.71906 Alpha virt. eigenvalues -- 3.73315 3.73918 3.74221 3.74847 3.75305 Alpha virt. eigenvalues -- 3.76345 3.77159 3.77504 3.77848 3.78887 Alpha virt. eigenvalues -- 3.79328 3.79961 3.80482 3.80951 3.81178 Alpha virt. eigenvalues -- 3.81742 3.82931 3.83468 3.84275 3.85009 Alpha virt. eigenvalues -- 3.85538 3.85705 3.86178 3.87541 3.87672 Alpha virt. eigenvalues -- 3.88252 3.89004 3.89166 3.90102 3.91148 Alpha virt. eigenvalues -- 3.91410 3.92913 3.93526 3.94630 3.95102 Alpha virt. eigenvalues -- 3.95406 3.96176 3.96494 3.97333 3.97916 Alpha virt. eigenvalues -- 3.98676 3.98895 4.00600 4.00827 4.01578 Alpha virt. eigenvalues -- 4.03096 4.03799 4.04188 4.05425 4.05939 Alpha virt. eigenvalues -- 4.07103 4.07334 4.07777 4.08280 4.09162 Alpha virt. eigenvalues -- 4.09992 4.10579 4.10779 4.11491 4.12137 Alpha virt. eigenvalues -- 4.12919 4.14752 4.15107 4.15685 4.17293 Alpha virt. eigenvalues -- 4.17684 4.18180 4.18691 4.19656 4.19876 Alpha virt. eigenvalues -- 4.20732 4.21012 4.21277 4.22288 4.22661 Alpha virt. eigenvalues -- 4.23203 4.23692 4.24411 4.24929 4.25812 Alpha virt. eigenvalues -- 4.26016 4.26944 4.27117 4.28430 4.29389 Alpha virt. eigenvalues -- 4.29886 4.30121 4.30743 4.31673 4.32302 Alpha virt. eigenvalues -- 4.32952 4.34108 4.34749 4.35991 4.36460 Alpha virt. eigenvalues -- 4.37726 4.38901 4.39674 4.40795 4.41291 Alpha virt. eigenvalues -- 4.42562 4.43810 4.44976 4.46342 4.47573 Alpha virt. eigenvalues -- 4.48628 4.50331 4.50417 4.50668 4.52210 Alpha virt. eigenvalues -- 4.52613 4.53438 4.54544 4.55423 4.55948 Alpha virt. eigenvalues -- 4.56520 4.57494 4.58906 4.60119 4.62324 Alpha virt. eigenvalues -- 4.63139 4.63486 4.65035 4.66303 4.67361 Alpha virt. eigenvalues -- 4.67597 4.68301 4.69083 4.69816 4.71110 Alpha virt. eigenvalues -- 4.71801 4.72161 4.72722 4.73580 4.73935 Alpha virt. eigenvalues -- 4.75197 4.75948 4.77194 4.77529 4.78414 Alpha virt. eigenvalues -- 4.80212 4.80447 4.81312 4.82349 4.83544 Alpha virt. eigenvalues -- 4.85126 4.86354 4.88666 4.90313 4.90979 Alpha virt. eigenvalues -- 4.92115 4.93181 4.95008 4.95765 4.96361 Alpha virt. eigenvalues -- 4.96698 4.97613 4.99116 4.99845 5.00877 Alpha virt. eigenvalues -- 5.01938 5.02541 5.03384 5.05495 5.07211 Alpha virt. eigenvalues -- 5.08670 5.11036 5.11664 5.13025 5.13430 Alpha virt. eigenvalues -- 5.14477 5.15232 5.16451 5.17965 5.18935 Alpha virt. eigenvalues -- 5.19862 5.21222 5.22434 5.23728 5.24716 Alpha virt. eigenvalues -- 5.25259 5.26395 5.26840 5.29102 5.29870 Alpha virt. eigenvalues -- 5.30975 5.31706 5.32691 5.34747 5.34795 Alpha virt. eigenvalues -- 5.36208 5.37646 5.38479 5.38907 5.40946 Alpha virt. eigenvalues -- 5.41822 5.43510 5.44837 5.45689 5.48074 Alpha virt. eigenvalues -- 5.49251 5.52190 5.52961 5.53887 5.55152 Alpha virt. eigenvalues -- 5.55549 5.55875 5.57565 5.59425 5.60079 Alpha virt. eigenvalues -- 5.62099 5.63290 5.65248 5.67154 5.68577 Alpha virt. eigenvalues -- 5.70514 5.71846 5.73069 5.74342 5.76471 Alpha virt. eigenvalues -- 5.78629 5.80590 5.85263 5.86030 5.89905 Alpha virt. eigenvalues -- 5.91210 5.94038 5.96972 5.98786 6.03780 Alpha virt. eigenvalues -- 6.05649 6.08501 6.09558 6.17206 6.25993 Alpha virt. eigenvalues -- 6.27948 6.31799 6.37974 6.38975 6.42835 Alpha virt. eigenvalues -- 6.49366 6.56830 6.67445 6.73172 6.79046 Alpha virt. eigenvalues -- 6.81715 6.83634 6.86633 6.90572 6.91187 Alpha virt. eigenvalues -- 6.93716 6.94606 7.04803 7.18052 7.28774 Alpha virt. eigenvalues -- 7.35984 7.40691 7.46630 7.47909 7.58362 Alpha virt. eigenvalues -- 8.13085 8.13543 8.16692 8.20256 8.26927 Alpha virt. eigenvalues -- 10.77912 10.82546 10.99716 22.60378 22.78807 Alpha virt. eigenvalues -- 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0.000633 -0.000067 0.000018 29 C 0.000006 -0.000084 -0.000310 -0.000036 0.000003 -0.000001 30 H -0.000015 -0.000226 0.000272 0.000008 0.000000 0.000000 31 C -0.000003 0.000048 0.000164 0.000017 -0.000002 0.000000 32 H 0.000000 -0.000002 -0.000003 -0.000001 0.000000 -0.000000 33 H 0.000000 0.000001 -0.000005 -0.000000 0.000000 -0.000000 34 H 0.000881 0.006606 -0.026718 -0.010770 0.003532 -0.000656 35 Cl -0.000568 0.001314 -0.002094 -0.008958 -0.005570 0.000605 36 H -0.005525 -0.071927 0.009963 0.001522 -0.000422 0.001049 37 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 40 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.093066 0.032844 -0.002826 0.001191 0.039872 -0.011367 2 C 0.185355 -0.127744 0.001054 0.001032 0.108932 -0.052141 3 C -0.051487 0.001609 0.001180 0.002995 -0.085529 -0.018320 4 C -0.006121 -0.000317 0.000049 -0.000035 0.008192 -0.006349 5 C -0.002478 0.000510 -0.000014 0.000035 -0.001495 0.001073 6 C 0.005845 -0.000481 -0.000017 -0.000048 0.000184 0.000042 7 C 4.994344 0.331823 -0.033597 -0.045287 0.040017 0.067325 8 O 0.331823 8.033832 0.289886 -0.055914 -0.108919 0.026268 9 C -0.033597 0.289886 4.708476 0.295225 -0.074455 0.011807 10 C -0.045287 -0.055914 0.295225 4.984447 0.302682 -0.026076 11 C 0.040017 -0.108919 -0.074455 0.302682 5.562515 -0.016204 12 C 0.067325 0.026268 0.011807 -0.026076 -0.016204 5.455094 13 O 0.001584 0.000027 0.000463 0.001458 0.031362 -0.012312 14 H -0.014898 0.023650 -0.000512 0.000305 0.003079 -0.000617 15 H -0.001337 0.000008 -0.000002 -0.000008 0.000639 0.000189 16 H 0.000241 0.000001 0.000000 0.000001 -0.000012 -0.000006 17 H 0.013268 0.004780 -0.020409 0.412501 -0.037599 -0.000838 18 H 0.002382 0.005898 -0.029148 0.414806 -0.057298 0.014428 19 H 0.002962 -0.036953 0.403514 -0.017486 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-0.044314 0.000243 -0.004377 0.001364 2 C 0.002334 0.001208 0.013130 -0.003371 0.001918 -0.013317 3 C 0.000010 0.000959 -0.004016 0.000262 0.001402 0.013409 4 C 0.000003 0.000194 0.011475 -0.000004 0.007279 -0.003383 5 C -0.000003 -0.000031 -0.039872 -0.000000 -0.001424 0.000877 6 C -0.000024 0.000062 0.433079 0.000019 0.000986 -0.000458 7 C 0.002962 -0.019786 -0.000307 0.007450 -0.003373 0.010427 8 O -0.036953 0.002423 -0.000160 -0.041539 0.002256 -0.000263 9 C 0.403514 0.001283 0.000001 0.427989 0.000726 0.000692 10 C -0.017486 -0.030577 -0.000006 -0.060693 -0.001843 0.010182 11 C 0.013682 0.414789 -0.000032 -0.031873 -0.048422 -0.018804 12 C -0.001603 -0.007372 0.000023 0.006194 0.402726 0.233592 13 O 0.000007 0.000008 0.000014 -0.000020 -0.016422 -0.010586 14 H -0.000357 -0.000050 -0.004435 0.000101 -0.000083 0.000042 15 H 0.000000 0.000003 -0.000016 0.000000 0.000275 -0.001268 16 H -0.000000 0.000000 -0.003776 -0.000000 -0.000002 0.000008 17 H 0.001446 -0.008554 0.000000 -0.002742 0.000115 0.003692 18 H -0.011815 0.005883 -0.000000 0.008563 0.001825 -0.005929 19 H 0.588295 -0.000494 0.000001 -0.043150 -0.000115 0.000042 20 H -0.000494 0.564087 0.000000 0.004303 0.003299 -0.018147 21 H 0.000001 0.000000 0.493162 -0.000000 0.000002 -0.000002 22 H -0.043150 0.004303 -0.000000 0.634188 0.000183 -0.000463 23 H -0.000115 0.003299 0.000002 0.000183 0.470194 -0.021705 24 C 0.000042 -0.018147 -0.000002 -0.000463 -0.021705 5.384284 25 C -0.000003 0.000231 0.000000 0.000005 -0.003650 0.261215 26 C -0.000004 0.002798 -0.000000 0.000065 0.016055 0.197576 27 C 0.000000 -0.000057 -0.000000 0.000000 -0.001460 0.062089 28 H 0.000000 0.000027 0.000000 -0.000000 0.004798 -0.041901 29 C 0.000000 0.001195 -0.000000 0.000006 -0.001312 0.086438 30 H -0.000004 0.003134 -0.000000 0.000046 0.000226 -0.021988 31 C -0.000000 0.000052 0.000000 0.000001 0.000751 -0.139543 32 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000076 0.012595 33 H 0.000000 -0.000004 -0.000000 -0.000000 -0.000000 0.008993 34 H -0.000000 -0.000171 -0.000007 0.000000 -0.000826 0.000504 35 Cl 0.000000 0.000013 0.000003 -0.000000 -0.000658 0.012678 36 H -0.001559 -0.005909 0.000012 0.009215 0.000922 0.000300 37 O -0.000000 -0.000000 0.000000 -0.000000 0.000001 -0.002013 38 C -0.000000 0.000001 0.000000 0.000000 0.000000 0.000901 39 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000076 40 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000443 41 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000085 25 26 27 28 29 30 1 C -0.000159 -0.000210 0.000020 -0.000072 0.000006 -0.000015 2 C 0.001897 -0.003977 -0.000620 0.000281 -0.000084 -0.000226 3 C -0.000266 0.006206 -0.000111 0.000185 -0.000310 0.000272 4 C 0.000738 0.000380 -0.000146 0.000633 -0.000036 0.000008 5 C -0.000113 -0.000006 0.000034 -0.000067 0.000003 0.000000 6 C 0.000043 0.000001 -0.000007 0.000018 -0.000001 0.000000 7 C -0.001597 -0.000171 0.000408 -0.000150 0.000017 0.000043 8 O 0.000036 0.000149 0.000002 -0.000000 0.000001 0.000036 9 C -0.000058 0.000656 0.000004 0.000004 -0.000005 0.000131 10 C -0.000006 -0.004681 0.000445 -0.000043 0.000229 -0.001135 11 C 0.010002 -0.027716 -0.002756 0.000815 0.001634 -0.000761 12 C -0.045077 -0.115776 -0.018754 -0.003089 0.011176 -0.002058 13 O 0.000627 0.002502 0.000526 -0.000756 0.000596 -0.000198 14 H -0.000003 -0.000002 0.000000 -0.000001 0.000000 -0.000000 15 H 0.000466 -0.000076 -0.000144 0.000072 -0.000008 -0.000001 16 H -0.000002 0.000000 0.000000 -0.000001 0.000000 0.000000 17 H 0.000167 -0.000307 0.000047 -0.000005 -0.000043 0.000430 18 H -0.000129 0.001093 -0.000017 0.000015 -0.000027 0.000012 19 H -0.000003 -0.000004 0.000000 0.000000 0.000000 -0.000004 20 H 0.000231 0.002798 -0.000057 0.000027 0.001195 0.003134 21 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000005 0.000065 0.000000 -0.000000 0.000006 0.000046 23 H -0.003650 0.016055 -0.001460 0.004798 -0.001312 0.000226 24 C 0.261215 0.197576 0.062089 -0.041901 0.086438 -0.021988 25 C 5.150560 0.040051 0.330090 0.428273 -0.111061 0.001548 26 C 0.040051 5.407796 -0.128259 0.010678 0.181655 0.411479 27 C 0.330090 -0.128259 5.174229 -0.032819 0.115844 0.001716 28 H 0.428273 0.010678 -0.032819 0.482552 -0.004825 -0.000274 29 C -0.111061 0.181655 0.115844 -0.004825 5.382564 -0.012552 30 H 0.001548 0.411479 0.001716 -0.000274 -0.012552 0.464059 31 C 0.078320 0.176796 0.265021 0.012595 0.143139 0.001099 32 H -0.032749 -0.006573 0.436551 -0.006571 0.017933 0.000058 33 H -0.000385 -0.028460 0.004437 0.000019 0.436124 -0.002520 34 H 0.001640 0.001200 0.000133 -0.000213 -0.000263 0.000195 35 Cl -0.030262 0.009376 0.028821 0.002625 0.000514 0.000210 36 H 0.000047 0.000453 -0.000001 0.000000 -0.000003 0.000094 37 O 0.001687 0.014232 -0.051756 -0.000137 -0.085722 -0.000071 38 C -0.000377 -0.005631 0.001404 0.000022 -0.008174 -0.000098 39 H 0.000111 0.000525 -0.001087 0.000000 -0.001018 0.000002 40 H -0.000534 -0.002738 0.003198 -0.000003 0.005421 -0.000030 41 H 0.000002 -0.001546 0.001226 -0.000001 0.004069 0.000007 31 32 33 34 35 36 1 C -0.000003 0.000000 0.000000 0.000881 -0.000568 -0.005525 2 C 0.000048 -0.000002 0.000001 0.006606 0.001314 -0.071927 3 C 0.000164 -0.000003 -0.000005 -0.026718 -0.002094 0.009963 4 C 0.000017 -0.000001 -0.000000 -0.010770 -0.008958 0.001522 5 C -0.000002 0.000000 0.000000 0.003532 -0.005570 -0.000422 6 C 0.000000 -0.000000 -0.000000 -0.000656 0.000605 0.001049 7 C -0.000066 0.000001 0.000002 -0.001838 0.000970 0.465420 8 O 0.000000 0.000000 -0.000000 0.000002 0.000000 -0.038732 9 C -0.000000 0.000000 -0.000000 -0.000019 0.000003 -0.000993 10 C 0.000003 -0.000002 -0.000001 0.000005 -0.000001 0.007358 11 C -0.000579 0.000019 0.000121 -0.002722 0.000066 -0.110439 12 C -0.005305 -0.000418 -0.000507 0.001837 -0.010803 0.017250 13 O 0.000111 -0.000001 -0.000005 0.307267 -0.059884 0.001602 14 H -0.000000 0.000000 0.000000 0.000033 -0.000002 0.001015 15 H 0.000015 -0.000002 -0.000000 0.000073 0.041237 0.000076 16 H -0.000000 0.000000 0.000000 -0.000042 -0.000163 -0.000002 17 H -0.000039 0.000001 0.000007 0.000004 -0.000000 -0.000011 18 H 0.000017 -0.000002 -0.000001 -0.000001 0.000001 0.000443 19 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.001559 20 H 0.000052 -0.000000 -0.000004 -0.000171 0.000013 -0.005909 21 H 0.000000 -0.000000 -0.000000 -0.000007 0.000003 0.000012 22 H 0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.009215 23 H 0.000751 -0.000076 -0.000000 -0.000826 -0.000658 0.000922 24 C -0.139543 0.012595 0.008993 0.000504 0.012678 0.000300 25 C 0.078320 -0.032749 -0.000385 0.001640 -0.030262 0.000047 26 C 0.176796 -0.006573 -0.028460 0.001200 0.009376 0.000453 27 C 0.265021 0.436551 0.004437 0.000133 0.028821 -0.000001 28 H 0.012595 -0.006571 0.000019 -0.000213 0.002625 0.000000 29 C 0.143139 0.017933 0.436124 -0.000263 0.000514 -0.000003 30 H 0.001099 0.000058 -0.002520 0.000195 0.000210 0.000094 31 C 4.951425 -0.070212 -0.040739 0.000086 -0.006787 0.000003 32 H -0.070212 0.489133 -0.000000 0.000006 0.000547 0.000000 33 H -0.040739 -0.000000 0.474233 -0.000003 0.000004 -0.000000 34 H 0.000086 0.000006 -0.000003 0.382191 0.097561 -0.000000 35 Cl -0.006787 0.000547 0.000004 0.097561 17.738062 0.000000 36 H 0.000003 0.000000 -0.000000 -0.000000 0.000000 0.615105 37 O 0.402068 0.010795 -0.008333 -0.000000 -0.000027 0.000000 38 C -0.058232 -0.000430 0.003420 -0.000000 -0.000024 0.000000 39 H 0.003408 -0.000220 -0.000541 -0.000000 0.000000 0.000000 40 H -0.008943 0.000183 0.001770 0.000000 0.000001 0.000000 41 H -0.007501 0.000120 0.001208 -0.000000 0.000001 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 4 C 0.000000 0.000000 0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000002 -0.000000 -0.000000 0.000001 12 C 0.000079 0.000050 -0.000001 -0.000000 -0.000003 13 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 0.000000 0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.002013 0.000901 -0.000076 0.000443 0.000085 25 C 0.001687 -0.000377 0.000111 -0.000534 0.000002 26 C 0.014232 -0.005631 0.000525 -0.002738 -0.001546 27 C -0.051756 0.001404 -0.001087 0.003198 0.001226 28 H -0.000137 0.000022 0.000000 -0.000003 -0.000001 29 C -0.085722 -0.008174 -0.001018 0.005421 0.004069 30 H -0.000071 -0.000098 0.000002 -0.000030 0.000007 31 C 0.402068 -0.058232 0.003408 -0.008943 -0.007501 32 H 0.010795 -0.000430 -0.000220 0.000183 0.000120 33 H -0.008333 0.003420 -0.000541 0.001770 0.001208 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000027 -0.000024 0.000000 0.000001 0.000001 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.833627 0.234177 -0.027502 -0.038291 -0.037460 38 C 0.234177 4.761273 0.404315 0.408850 0.410446 39 H -0.027502 0.404315 0.520891 -0.019195 -0.019088 40 H -0.038291 0.408850 -0.019195 0.548620 -0.033777 41 H -0.037460 0.410446 -0.019088 -0.033777 0.545227 Mulliken charges: 1 1 C -0.199381 2 C -0.020123 3 C 0.177184 4 C -0.190537 5 C -0.138426 6 C -0.174540 7 C 0.145675 8 O -0.345019 9 C 0.018911 10 C -0.191057 11 C 0.087014 12 C 0.105844 13 O -0.361075 14 H 0.142027 15 H 0.110964 16 H 0.150196 17 H 0.105020 18 H 0.101819 19 H 0.102021 20 H 0.086145 21 H 0.146042 22 H 0.085024 23 H 0.189809 24 C -0.002586 25 C -0.081327 26 C -0.155590 27 C -0.188250 28 H 0.147314 29 C -0.163120 30 H 0.157125 31 C 0.302813 32 H 0.149321 33 H 0.151167 34 H 0.240495 35 Cl -0.808811 36 H 0.103671 37 O -0.245348 38 C -0.151895 39 H 0.139476 40 H 0.135025 41 H 0.136982 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.057354 2 C -0.020123 3 C 0.177184 4 C -0.079573 5 C 0.011769 6 C -0.028498 7 C 0.249347 8 O -0.345019 9 C 0.205956 10 C 0.015782 11 C 0.173160 12 C 0.295653 13 O -0.120580 24 C -0.002586 25 C 0.065986 26 C 0.001535 27 C -0.038929 29 C -0.011953 31 C 0.302813 35 Cl -0.808811 37 O -0.245348 38 C 0.259588 APT charges: 1 1 C -0.779453 2 C -0.257461 3 C -0.280397 4 C -0.454548 5 C -0.691442 6 C -0.769973 7 C -0.350590 8 O -0.249283 9 C -1.020723 10 C -0.582131 11 C -0.097506 12 C -0.063229 13 O -0.483074 14 H 0.695275 15 H 0.388557 16 H 1.060806 17 H 0.379045 18 H 0.261959 19 H 0.736853 20 H 0.288474 21 H 1.170943 22 H 0.469637 23 H 0.361430 24 C -0.324361 25 C -0.598828 26 C -0.614934 27 C -0.551054 28 H 0.333350 29 C -0.441903 30 H 0.322534 31 C -0.006521 32 H 0.804869 33 H 0.777544 34 H 0.256585 35 Cl -0.703312 36 H 0.434006 37 O 0.276581 38 C -1.349094 39 H 1.205269 40 H 0.261680 41 H 0.184421 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.084178 2 C -0.257461 3 C -0.280397 4 C -0.065991 5 C 0.369364 6 C 0.400970 7 C 0.083415 8 O -0.249283 9 C 0.185767 10 C 0.058873 11 C 0.190968 12 C 0.298201 13 O -0.226490 24 C -0.324361 25 C -0.265478 26 C -0.292399 27 C 0.253814 29 C 0.335641 31 C -0.006521 35 Cl -0.703312 37 O 0.276581 38 C 0.302276 Electronic spatial extent (au): = 8731.6143 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.7492 Y= 15.3586 Z= 1.6582 Tot= 16.4830 Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.7191 YY= -170.9884 ZZ= -133.1233 XY= -15.2362 XZ= 8.1998 YZ= -12.6803 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 35.5579 YY= -36.7115 ZZ= 1.1537 XY= -15.2362 XZ= 8.1998 YZ= -12.6803 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -304.6084 YYY= 374.5636 ZZZ= 12.7105 XYY= 52.7073 XXY= 68.9534 XXZ= -26.6034 XZZ= -27.5509 YZZ= 70.0664 YYZ= 35.0134 XYZ= 10.7268 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6219.6586 YYYY= -3718.2082 ZZZZ= -525.9630 XXXY= -151.7917 XXXZ= 382.4797 YYYX= -135.3836 YYYZ= -115.4528 ZZZX= -18.2078 ZZZY= -33.0020 XXYY= -1855.9269 XXZZ= -1402.3670 YYZZ= -639.7046 XXYZ= -65.2531 YYXZ= 5.5223 ZZXY= 41.4757 N-N= 1.907674142167D+03 E-N=-7.060986543546D+03 KE= 1.378347737757D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 583.576 13.466 362.290 17.089 -28.691 286.685 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53910 LenP2D= 109317. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094964 0.000024477 0.000104542 2 6 -0.000016267 -0.000022916 0.000015313 3 6 0.000024122 -0.000026576 -0.000062637 4 6 0.000058183 -0.000038324 -0.000051727 5 6 -0.000010105 0.000024068 0.000037314 6 6 -0.000062697 0.000010664 0.000136948 7 6 -0.000027958 -0.000024892 -0.000057860 8 8 -0.000007684 -0.000044581 -0.000185879 9 6 0.000047168 0.000009822 -0.000109596 10 6 0.000104191 0.000032395 0.000016297 11 6 0.000001279 0.000051826 0.000028087 12 6 -0.000008795 0.000048976 0.000062351 13 8 0.000071608 -0.000070313 -0.000157434 14 1 -0.000128008 0.000028332 0.000176039 15 1 0.000101450 -0.000037742 -0.000131295 16 1 0.000015276 0.000014455 0.000048558 17 1 0.000101831 0.000041566 0.000087450 18 1 0.000181406 0.000038104 -0.000014400 19 1 0.000119263 -0.000006485 -0.000190969 20 1 -0.000030256 0.000062685 0.000049934 21 1 -0.000107591 0.000058469 0.000210709 22 1 -0.000022032 -0.000023743 -0.000098124 23 1 -0.000020736 0.000006944 -0.000012675 24 6 -0.000040144 0.000049872 0.000046581 25 6 0.000001832 -0.000019195 -0.000019771 26 6 -0.000023370 0.000107385 0.000075902 27 6 -0.000005375 -0.000062337 -0.000028084 28 1 0.000000438 -0.000061739 -0.000042468 29 6 -0.000036312 0.000066073 0.000069120 30 1 -0.000051359 0.000167218 0.000132789 31 6 -0.000000270 -0.000007864 -0.000003701 32 1 0.000015072 -0.000117088 -0.000083001 33 1 -0.000031805 0.000110776 0.000090071 34 1 0.000058386 -0.000061727 -0.000146290 35 17 -0.000005780 -0.000047467 -0.000003511 36 1 -0.000113125 -0.000121491 -0.000012940 37 8 0.000008920 -0.000049929 -0.000028899 38 6 -0.000016868 -0.000026787 0.000003645 39 1 0.000000125 -0.000070023 -0.000006896 40 1 -0.000042212 -0.000037764 0.000061520 41 1 -0.000006836 0.000024877 -0.000005014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210709 RMS 0.000072507 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 40 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 0.99819 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.237076 -0.411075 0.241302 2 6 0 2.947982 -0.318193 -0.276689 3 6 0 2.207385 -1.494506 -0.434491 4 6 0 2.727869 -2.729586 -0.055476 5 6 0 4.017991 -2.798275 0.452124 6 6 0 4.776362 -1.641349 0.599029 7 6 0 2.369039 0.994729 -0.734493 8 8 0 3.132073 2.069106 -0.193860 9 6 0 2.277912 3.195588 -0.034071 10 6 0 0.962821 2.607938 0.455781 11 6 0 0.862601 1.312428 -0.397332 12 6 0 0.107421 0.307063 0.356308 13 8 0 0.954210 -1.358721 -0.945287 14 1 0 4.817714 0.491387 0.358266 15 1 0 2.117855 -3.614594 -0.167378 16 1 0 4.428950 -3.758445 0.733334 17 1 0 0.103284 3.254053 0.297474 18 1 0 1.031155 2.369535 1.516831 19 1 0 2.744408 3.871472 0.678727 20 1 0 0.355972 1.549685 -1.327767 21 1 0 5.783221 -1.695586 0.989092 22 1 0 2.141015 3.715920 -0.988158 23 1 0 0.633134 -0.163668 1.178523 24 6 0 -1.273532 0.119960 0.317593 25 6 0 -1.887326 -0.668742 1.328772 26 6 0 -2.100504 0.678123 -0.688871 27 6 0 -3.240251 -0.848575 1.358451 28 1 0 -1.264843 -1.116655 2.090101 29 6 0 -3.455745 0.480681 -0.683887 30 1 0 -1.661976 1.258083 -1.486525 31 6 0 -4.042710 -0.277752 0.350600 32 1 0 -3.717981 -1.431327 2.131943 33 1 0 -4.062337 0.904224 -1.467479 34 1 0 0.385692 -2.183308 -0.803994 35 17 0 -0.821287 -3.662354 -0.534263 36 1 0 2.432933 1.029914 -1.828607 37 8 0 -5.345633 -0.508382 0.449303 38 6 0 -6.244258 0.026590 -0.536366 39 1 0 -7.234358 -0.282866 -0.221522 40 1 0 -6.183607 1.113489 -0.558322 41 1 0 -6.019728 -0.386010 -1.518715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392374 0.000000 3 C 2.397951 1.398963 0.000000 4 C 2.782315 2.431502 1.392831 0.000000 5 C 2.406485 2.797659 2.400874 1.388089 0.000000 6 C 1.390098 2.420867 2.772972 2.410179 1.391110 7 C 2.533382 1.506162 2.512454 3.802676 4.302788 8 O 2.749853 2.395818 3.689482 4.817673 4.989342 9 C 4.113657 3.585319 4.707684 5.942273 6.260244 10 C 4.458832 3.611041 4.378535 5.644992 6.209767 11 C 3.842577 2.649961 3.112668 4.464747 5.251280 12 C 4.193209 2.976645 2.877649 4.032065 4.994483 13 O 3.617076 2.346242 1.360073 2.411825 3.662216 14 H 1.079471 2.134124 3.374323 3.861774 3.386774 15 H 3.862726 3.401076 2.138724 1.080684 2.158859 16 H 3.388775 3.879272 3.380028 2.138796 1.081616 17 H 5.524903 4.602489 5.245171 6.543466 7.209682 18 H 4.431331 3.756970 4.485754 5.599287 6.063089 19 H 4.556271 4.302041 5.506484 6.641784 6.794033 20 H 4.622719 3.363369 3.673250 5.055371 5.956773 21 H 2.144696 3.396762 3.854041 3.390494 2.149487 22 H 4.789273 4.175099 5.240180 6.539024 6.930526 23 H 3.732022 2.738620 2.617481 3.534770 4.350409 24 C 5.536662 4.285596 3.910104 4.926490 6.044370 25 C 6.225535 5.106916 4.534053 5.240538 6.338468 26 C 6.497422 5.162340 4.831452 5.943640 7.129038 27 C 7.572969 6.422556 5.771361 6.415283 7.569996 28 H 5.846966 4.897666 4.309605 4.811111 5.780929 29 C 7.799404 6.466199 6.002882 6.995555 8.240072 30 H 6.369481 5.019967 4.863689 6.100832 7.243923 31 C 8.281581 7.018896 6.415648 7.212290 8.446197 32 H 8.240046 7.174652 6.457595 6.929593 8.033405 33 H 8.574975 7.215044 6.791935 7.829765 9.093133 34 H 4.366533 3.212792 1.982308 2.518827 3.892250 35 Cl 6.062950 5.045508 3.725906 3.700785 5.013802 36 H 3.100952 2.119225 2.892598 4.167111 4.729606 37 O 9.585460 8.327501 7.668220 8.388681 9.639557 38 C 10.519253 9.202368 8.588037 9.398235 10.689748 39 H 11.481482 10.182550 9.521550 10.259628 11.549737 40 H 10.561928 9.247429 8.787816 9.717843 10.972488 41 H 10.406744 9.053566 8.371959 9.173542 10.509949 6 7 8 9 10 6 C 0.000000 7 C 3.810826 0.000000 8 O 4.135194 1.424357 0.000000 9 C 5.480787 2.311423 1.422704 0.000000 10 C 5.711397 2.448804 2.327666 1.521431 0.000000 11 C 5.003505 1.576060 2.400930 2.383560 1.554410 12 C 5.065001 2.603391 3.543445 3.634144 2.456751 13 O 4.132026 2.754070 4.130100 4.829517 4.206833 14 H 2.146681 2.728276 2.373905 3.730580 4.398806 15 H 3.398343 4.650868 5.773541 6.813367 6.359429 16 H 2.149612 5.384275 6.041682 7.319457 7.254096 17 H 6.774478 3.362015 3.289236 2.200534 1.086890 18 H 5.563823 2.957784 2.725910 2.154546 1.089648 19 H 5.875916 3.227033 2.039661 1.087437 2.195513 20 H 5.782308 2.170803 3.043400 2.841919 2.160835 21 H 1.081136 4.676022 4.754036 6.103904 6.483902 22 H 6.177746 2.742484 2.079688 1.095339 2.168115 23 H 4.436857 2.831056 3.621245 3.931957 2.883201 24 C 6.307348 3.891070 4.844596 4.711254 3.348194 25 C 6.773716 5.014064 5.916806 5.842910 4.429682 26 C 7.370884 4.480974 5.436887 5.092831 3.797153 27 C 8.091434 6.264369 7.178374 6.981726 5.516168 28 H 6.244578 5.063731 5.890537 5.971488 4.637465 29 C 8.597469 5.847641 6.794304 6.377131 5.034659 30 H 7.362638 4.109013 5.031069 4.624529 3.533302 31 C 8.927326 6.626248 7.568468 7.222350 5.778721 32 H 8.634107 7.152203 8.036519 7.877226 6.405863 33 H 9.427248 6.473643 7.398554 6.892298 5.643916 34 H 4.641140 3.746787 5.098813 5.753765 4.987599 35 Cl 6.058259 5.648601 6.970980 7.542321 6.593921 36 H 4.303570 1.096542 2.059396 2.816831 3.141626 37 O 10.186305 7.948388 8.884177 8.489492 7.036198 38 C 11.203804 8.669800 9.602331 9.106165 7.719437 39 H 12.115122 9.701578 10.629931 10.130057 8.718327 40 H 11.359997 8.555284 9.371656 8.729678 7.371107 41 H 11.073224 8.537731 9.567565 9.158758 7.849736 11 12 13 14 15 11 C 0.000000 12 C 1.465956 0.000000 13 O 2.728312 2.277288 0.000000 14 H 4.109496 4.713899 4.477591 0.000000 15 H 5.089606 4.437960 2.654840 4.942127 0.000000 16 H 6.301667 5.945260 4.544256 4.284027 2.484579 17 H 2.197549 2.947580 4.852444 5.464602 7.173067 18 H 2.193149 2.540450 4.468539 4.382665 6.310885 19 H 3.353775 4.445522 5.761697 3.978225 7.559739 20 H 1.085667 2.107603 2.993827 4.885678 5.578576 21 H 5.931511 6.051919 5.212931 2.472447 4.295919 22 H 2.785712 4.190871 5.211749 4.401726 7.376358 23 H 2.171367 1.083513 2.458010 4.314236 3.990581 24 C 2.548757 1.394108 2.957059 6.102696 5.067899 25 C 3.803494 2.424231 3.704287 6.873525 5.192108 26 C 3.044229 2.470833 3.680456 6.999508 6.041021 27 C 4.958438 3.680584 4.812584 8.229622 6.219994 28 H 4.076001 2.629852 3.767807 6.525531 4.772688 29 C 4.407043 3.715952 4.785335 8.338844 6.935638 30 H 2.750052 2.726030 3.739657 6.780669 6.306366 31 C 5.210581 4.191137 5.274185 8.893748 7.025339 32 H 5.908227 4.561642 5.594996 8.927533 6.641575 33 H 5.056369 4.590172 5.528051 9.075191 7.765613 34 H 3.551477 2.761464 1.011494 5.305437 2.335433 35 Cl 5.253826 4.172756 2.937355 7.060348 2.962338 36 H 2.143433 3.271754 2.944903 3.280183 4.942712 37 O 6.524899 5.514471 6.508146 10.212808 8.107558 38 C 7.223583 6.420230 7.341951 11.107818 9.127941 39 H 8.254490 7.388073 8.290593 12.090825 9.928103 40 H 7.050854 6.408112 7.563729 11.056953 9.561479 41 H 7.176953 6.444999 7.064757 11.033723 8.858337 16 17 18 19 20 16 H 0.000000 17 H 8.250848 0.000000 18 H 7.050604 1.769223 0.000000 19 H 7.813853 2.738996 2.427648 0.000000 20 H 7.000966 2.368571 3.036407 3.888617 0.000000 21 H 2.480897 7.565642 6.275815 6.350027 6.734586 22 H 8.004019 2.453267 3.052788 1.779546 2.827417 23 H 5.246793 3.569006 2.586501 4.581444 3.048587 24 C 6.908920 3.423239 3.436617 5.508912 2.721508 25 C 7.056639 4.518232 4.217111 6.518364 4.124439 26 C 8.021195 3.530577 4.187276 5.961625 2.683669 27 C 8.226467 5.397819 5.350348 7.652256 5.089227 28 H 6.421771 4.918168 4.213521 6.553433 4.627983 29 C 9.063505 4.617504 5.342583 7.196950 4.010802 30 H 8.197116 3.206663 4.184307 5.561865 2.045079 31 C 9.166828 5.446626 5.840576 7.961703 5.050232 32 H 8.587436 6.318237 6.113853 8.484927 6.119894 33 H 9.934083 5.097956 6.082508 7.729330 4.467392 34 H 4.603517 5.554987 5.150847 6.665011 3.769676 35 Cl 5.401947 7.027325 6.634924 8.422830 5.401938 36 H 5.785845 3.859311 3.866720 3.802393 2.198811 37 O 10.304661 6.623417 7.077106 9.202419 6.316795 38 C 11.395437 7.169595 7.914331 9.851685 6.819763 39 H 12.207545 8.162116 8.853010 10.846416 7.886388 40 H 11.748637 6.696222 7.611616 9.425827 6.599121 41 H 11.208029 7.351182 8.156133 9.988243 6.665802 21 22 23 24 25 21 H 0.000000 22 H 6.816127 0.000000 23 H 5.376435 4.692485 0.000000 24 C 7.317437 5.127869 2.111166 0.000000 25 C 7.746423 6.389128 2.574955 1.421716 0.000000 26 C 8.402569 5.225731 3.415926 1.417179 2.435235 27 C 9.070662 7.436344 3.937586 2.426815 1.365148 28 H 7.156995 6.665533 2.311163 2.161268 1.080617 29 C 9.638127 6.471713 4.539018 2.427990 2.798555 30 H 8.383543 4.555444 3.793598 2.168192 3.418967 31 C 9.948208 7.481988 4.749947 2.797787 2.399036 32 H 9.573336 8.399822 4.631217 3.416677 2.139607 33 H 10.475150 6.827661 5.494467 3.402791 3.876069 34 H 5.708445 6.157594 2.840871 3.052217 3.465430 35 Cl 7.057501 7.963679 4.158098 3.903343 3.683619 36 H 5.156763 2.829523 3.702262 4.378593 5.614188 37 O 11.205008 8.715555 6.032930 4.122398 3.571984 38 C 12.245536 9.172135 7.090526 5.044411 4.790103 39 H 13.149856 10.221332 7.991981 5.998696 5.580597 40 H 12.389123 8.732510 7.149526 5.085584 5.019512 41 H 12.137285 9.149046 7.182277 5.114138 5.026417 26 27 28 29 30 26 C 0.000000 27 C 2.796669 0.000000 28 H 3.412073 2.123539 0.000000 29 C 1.369557 2.446325 3.878988 0.000000 30 H 1.079311 3.875932 4.311537 2.113336 0.000000 31 C 2.401325 1.409093 3.383219 1.410643 3.376642 32 H 3.875951 1.079868 2.473592 3.413713 4.955138 33 H 2.122767 3.425494 4.956441 1.077664 2.426378 34 H 3.792389 4.427770 3.498256 4.676313 4.062262 35 Cl 4.527697 4.165466 3.683016 4.911974 5.081758 36 H 4.687730 6.772819 5.799791 6.023999 4.115503 37 O 3.637869 2.318386 4.440165 2.415376 4.520747 38 C 4.197434 3.657909 5.744555 2.829093 4.839079 39 H 5.243889 4.332347 6.455534 3.882615 5.918293 40 H 4.108323 4.023314 6.015142 2.803113 4.618183 41 H 4.145038 4.027101 6.013845 2.832331 4.657691 31 32 33 34 35 31 C 0.000000 32 H 2.146943 0.000000 33 H 2.168609 4.304557 0.000000 34 H 4.957316 5.101503 5.455092 0.000000 35 Cl 4.755636 4.525148 5.677053 1.927986 0.000000 36 H 6.956500 7.718640 6.506516 3.945355 5.855139 37 O 1.326853 2.516417 2.704876 6.101165 5.602200 38 C 2.392937 3.953160 2.529425 6.993677 6.558729 39 H 3.242524 4.384366 3.608781 7.875031 7.255771 40 H 2.710190 4.448924 2.317357 7.354245 7.180789 41 H 2.722987 4.440499 2.344932 6.691078 6.223131 36 37 38 39 40 36 H 0.000000 37 O 8.249928 0.000000 38 C 8.830073 1.437103 0.000000 39 H 9.887498 2.016965 1.084060 0.000000 40 H 8.710073 2.085180 1.088811 1.779696 0.000000 41 H 8.576034 2.083860 1.088880 1.780076 1.788213 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4042039 0.1584491 0.1214986 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1907.2263247304 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1907.1349190463 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53916 LenP2D= 109308. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.14D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000151 -0.000642 -0.001232 Rot= 1.000000 0.000138 -0.000041 -0.000000 Ang= 0.02 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 27090075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3005. Iteration 1 A*A^-1 deviation from orthogonality is 4.35D-15 for 2974 1992. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3005. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 2985 501. Error on total polarization charges = 0.01954 SCF Done: E(RB3LYP) = -1383.68496760 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.57822785D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41959 -19.19954 -19.16208 -19.14487 -10.28486 Alpha occ. eigenvalues -- -10.26250 -10.24777 -10.24093 -10.23823 -10.22790 Alpha occ. eigenvalues -- -10.21947 -10.21613 -10.21355 -10.21167 -10.20510 Alpha occ. eigenvalues -- -10.19984 -10.19421 -10.18866 -10.18007 -10.17937 Alpha occ. eigenvalues -- -10.17617 -10.17375 -9.35248 -7.10887 -7.10805 Alpha occ. eigenvalues -- -7.10798 -1.11175 -1.06639 -1.05903 -0.90127 Alpha occ. eigenvalues -- -0.86388 -0.85001 -0.79833 -0.79148 -0.79068 Alpha occ. eigenvalues -- -0.74988 -0.74639 -0.72861 -0.71268 -0.68823 Alpha occ. eigenvalues -- -0.65373 -0.64096 -0.62790 -0.61292 -0.60871 Alpha occ. eigenvalues -- -0.57817 -0.56748 -0.55037 -0.54098 -0.52486 Alpha occ. eigenvalues -- -0.50792 -0.49846 -0.49727 -0.49424 -0.47741 Alpha occ. eigenvalues -- -0.47320 -0.46649 -0.46230 -0.45102 -0.44262 Alpha occ. eigenvalues -- -0.43589 -0.43106 -0.42120 -0.41849 -0.41454 Alpha occ. eigenvalues -- -0.40669 -0.39325 -0.38820 -0.37833 -0.37034 Alpha occ. eigenvalues -- -0.36617 -0.36172 -0.35496 -0.34961 -0.34422 Alpha occ. eigenvalues -- -0.33771 -0.29666 -0.28290 -0.27429 -0.26118 Alpha occ. eigenvalues -- -0.25796 -0.25243 -0.25124 -0.23543 Alpha virt. eigenvalues -- -0.12424 -0.03997 -0.02181 -0.00660 -0.00009 Alpha virt. eigenvalues -- 0.02995 0.04236 0.04564 0.05290 0.05925 Alpha virt. eigenvalues -- 0.06220 0.07190 0.07519 0.08613 0.09074 Alpha virt. eigenvalues -- 0.09320 0.09710 0.09900 0.10524 0.11141 Alpha virt. eigenvalues -- 0.11537 0.11955 0.12254 0.12467 0.12572 Alpha virt. eigenvalues -- 0.13379 0.13740 0.14250 0.14628 0.15215 Alpha virt. eigenvalues -- 0.15815 0.16753 0.17348 0.17573 0.18221 Alpha virt. eigenvalues -- 0.18934 0.19245 0.19556 0.19886 0.20575 Alpha virt. eigenvalues -- 0.20939 0.21350 0.21947 0.22044 0.22376 Alpha virt. eigenvalues -- 0.22752 0.23088 0.23742 0.24454 0.24486 Alpha virt. eigenvalues -- 0.25049 0.25463 0.25674 0.27084 0.27125 Alpha virt. eigenvalues -- 0.27953 0.28197 0.28833 0.29132 0.30020 Alpha virt. eigenvalues -- 0.30237 0.31041 0.31170 0.31740 0.32263 Alpha virt. eigenvalues -- 0.32524 0.32910 0.33243 0.33411 0.33972 Alpha virt. eigenvalues -- 0.34867 0.34913 0.35618 0.36008 0.36373 Alpha virt. eigenvalues -- 0.36548 0.36935 0.37146 0.37717 0.38106 Alpha virt. eigenvalues -- 0.38178 0.38888 0.39133 0.39672 0.39785 Alpha virt. eigenvalues -- 0.40631 0.40946 0.41068 0.41505 0.41774 Alpha virt. eigenvalues -- 0.42015 0.42312 0.42519 0.43262 0.43542 Alpha virt. eigenvalues -- 0.43846 0.43971 0.44145 0.44542 0.44766 Alpha virt. eigenvalues -- 0.45466 0.45841 0.46102 0.46416 0.46632 Alpha virt. eigenvalues -- 0.46824 0.47447 0.47909 0.48829 0.49261 Alpha virt. eigenvalues -- 0.49610 0.50029 0.50236 0.50585 0.51163 Alpha virt. eigenvalues -- 0.51637 0.52075 0.52618 0.52773 0.53350 Alpha virt. eigenvalues -- 0.54534 0.54761 0.56856 0.57427 0.58155 Alpha virt. eigenvalues -- 0.58764 0.58964 0.59654 0.60374 0.60861 Alpha virt. eigenvalues -- 0.61356 0.61686 0.61974 0.62340 0.63329 Alpha virt. eigenvalues -- 0.63791 0.64069 0.64881 0.65641 0.65874 Alpha virt. eigenvalues -- 0.66463 0.67075 0.67562 0.67798 0.68479 Alpha virt. eigenvalues -- 0.68525 0.69513 0.70458 0.71098 0.71594 Alpha virt. eigenvalues -- 0.71916 0.72458 0.72984 0.73203 0.74489 Alpha virt. eigenvalues -- 0.74645 0.74751 0.75614 0.76426 0.76910 Alpha virt. eigenvalues -- 0.77378 0.78134 0.78742 0.79796 0.79845 Alpha virt. eigenvalues -- 0.80468 0.81375 0.82081 0.82342 0.82791 Alpha virt. eigenvalues -- 0.83782 0.84234 0.84931 0.85307 0.85955 Alpha virt. eigenvalues -- 0.86413 0.86945 0.87606 0.88144 0.88744 Alpha virt. eigenvalues -- 0.88897 0.90041 0.91162 0.91522 0.92456 Alpha virt. eigenvalues -- 0.93131 0.93566 0.94093 0.94493 0.94958 Alpha virt. eigenvalues -- 0.95827 0.96027 0.96703 0.97516 0.97892 Alpha virt. eigenvalues -- 0.98241 0.98491 0.99327 0.99814 1.00357 Alpha virt. eigenvalues -- 1.01050 1.01312 1.02234 1.02792 1.03631 Alpha virt. eigenvalues -- 1.03951 1.04715 1.05230 1.05371 1.05814 Alpha virt. eigenvalues -- 1.07053 1.07266 1.08072 1.08976 1.09450 Alpha virt. eigenvalues -- 1.09762 1.10435 1.11956 1.13162 1.13838 Alpha virt. eigenvalues -- 1.13928 1.14782 1.15359 1.15815 1.15966 Alpha virt. eigenvalues -- 1.17172 1.17479 1.17906 1.18321 1.19206 Alpha virt. eigenvalues -- 1.20676 1.21189 1.21785 1.22111 1.22701 Alpha virt. eigenvalues -- 1.22977 1.23582 1.23862 1.24982 1.25269 Alpha virt. eigenvalues -- 1.25446 1.26862 1.28262 1.28512 1.29411 Alpha virt. eigenvalues -- 1.29529 1.29989 1.30099 1.31307 1.31406 Alpha virt. eigenvalues -- 1.32073 1.32679 1.33152 1.34259 1.34625 Alpha virt. eigenvalues -- 1.35503 1.35541 1.35850 1.36731 1.37304 Alpha virt. eigenvalues -- 1.38059 1.38356 1.39213 1.39848 1.40085 Alpha virt. eigenvalues -- 1.40502 1.41304 1.41448 1.41805 1.42149 Alpha virt. eigenvalues -- 1.43711 1.43918 1.44541 1.45496 1.45814 Alpha virt. eigenvalues -- 1.46612 1.47253 1.48011 1.48038 1.48846 Alpha virt. eigenvalues -- 1.49413 1.49910 1.50951 1.51413 1.51880 Alpha virt. eigenvalues -- 1.52715 1.53080 1.53369 1.54550 1.55296 Alpha virt. eigenvalues -- 1.55787 1.56079 1.57273 1.57472 1.58153 Alpha virt. eigenvalues -- 1.58706 1.58818 1.59926 1.60833 1.62115 Alpha virt. eigenvalues -- 1.62296 1.63513 1.64207 1.64715 1.66146 Alpha virt. eigenvalues -- 1.66253 1.67101 1.67224 1.68163 1.68949 Alpha virt. eigenvalues -- 1.69908 1.70194 1.71026 1.72052 1.73042 Alpha virt. eigenvalues -- 1.74644 1.74936 1.75999 1.76385 1.78472 Alpha virt. eigenvalues -- 1.79301 1.79892 1.81504 1.81986 1.83142 Alpha virt. eigenvalues -- 1.83569 1.84080 1.85318 1.85922 1.86532 Alpha virt. eigenvalues -- 1.88310 1.89357 1.89570 1.90822 1.91460 Alpha virt. eigenvalues -- 1.92066 1.92301 1.92793 1.93475 1.95857 Alpha virt. eigenvalues -- 1.96814 1.97038 1.97960 1.98884 1.99670 Alpha virt. eigenvalues -- 2.00237 2.01412 2.01774 2.02466 2.03179 Alpha virt. eigenvalues -- 2.04525 2.05953 2.06830 2.07572 2.08330 Alpha virt. eigenvalues -- 2.09543 2.10566 2.12023 2.13962 2.14200 Alpha virt. eigenvalues -- 2.14905 2.16271 2.16511 2.16648 2.17012 Alpha virt. eigenvalues -- 2.17509 2.18119 2.18619 2.19155 2.20102 Alpha virt. eigenvalues -- 2.20503 2.20736 2.22052 2.24587 2.24870 Alpha virt. eigenvalues -- 2.25682 2.25899 2.26713 2.27620 2.28322 Alpha virt. eigenvalues -- 2.28646 2.29648 2.31358 2.31830 2.32538 Alpha virt. eigenvalues -- 2.34031 2.34534 2.36023 2.36560 2.37342 Alpha virt. eigenvalues -- 2.38933 2.39537 2.40299 2.41841 2.42300 Alpha virt. eigenvalues -- 2.43847 2.44866 2.45847 2.47797 2.49246 Alpha virt. eigenvalues -- 2.49457 2.51382 2.52527 2.53584 2.54376 Alpha virt. eigenvalues -- 2.54945 2.57165 2.57768 2.58972 2.59617 Alpha virt. eigenvalues -- 2.61649 2.61886 2.63159 2.64242 2.64294 Alpha virt. eigenvalues -- 2.66290 2.67072 2.67710 2.68286 2.68528 Alpha virt. eigenvalues -- 2.69245 2.70292 2.71065 2.72015 2.72277 Alpha virt. eigenvalues -- 2.72793 2.73130 2.74333 2.74678 2.74837 Alpha virt. eigenvalues -- 2.76268 2.76630 2.77030 2.77690 2.78175 Alpha virt. eigenvalues -- 2.78681 2.79405 2.79839 2.80599 2.80717 Alpha virt. eigenvalues -- 2.81401 2.82374 2.83373 2.83782 2.84119 Alpha virt. eigenvalues -- 2.85160 2.85592 2.85996 2.86321 2.87051 Alpha virt. eigenvalues -- 2.87482 2.88324 2.88758 2.90156 2.91005 Alpha virt. eigenvalues -- 2.91288 2.92569 2.93600 2.94033 2.95043 Alpha virt. eigenvalues -- 2.95115 2.95720 2.96476 2.96862 2.97460 Alpha virt. eigenvalues -- 2.98135 2.98383 2.99027 2.99768 3.00610 Alpha virt. eigenvalues -- 3.00869 3.01871 3.02512 3.02903 3.03156 Alpha virt. eigenvalues -- 3.03312 3.03990 3.04801 3.04992 3.05210 Alpha virt. eigenvalues -- 3.06004 3.06509 3.06918 3.07398 3.08254 Alpha virt. eigenvalues -- 3.08660 3.09178 3.10700 3.11404 3.11635 Alpha virt. eigenvalues -- 3.12840 3.12989 3.13190 3.14018 3.14197 Alpha virt. eigenvalues -- 3.14478 3.15549 3.16145 3.16599 3.17348 Alpha virt. eigenvalues -- 3.18255 3.18512 3.19135 3.19996 3.20094 Alpha virt. eigenvalues -- 3.20775 3.21115 3.22317 3.22485 3.22771 Alpha virt. eigenvalues -- 3.23283 3.24090 3.25647 3.25949 3.26020 Alpha virt. eigenvalues -- 3.26466 3.27292 3.28160 3.28719 3.28881 Alpha virt. eigenvalues -- 3.29639 3.29992 3.30478 3.30717 3.31321 Alpha virt. eigenvalues -- 3.32265 3.33682 3.34317 3.34579 3.35500 Alpha virt. eigenvalues -- 3.36012 3.36080 3.37278 3.37683 3.38240 Alpha virt. eigenvalues -- 3.38775 3.39035 3.39769 3.40406 3.40692 Alpha virt. eigenvalues -- 3.42025 3.42506 3.43880 3.44211 3.45082 Alpha virt. eigenvalues -- 3.45585 3.45836 3.46535 3.46925 3.47342 Alpha virt. eigenvalues -- 3.48079 3.48845 3.49265 3.49674 3.51114 Alpha virt. eigenvalues -- 3.51402 3.51666 3.52475 3.53461 3.53745 Alpha virt. eigenvalues -- 3.54713 3.55359 3.56119 3.56662 3.57814 Alpha virt. eigenvalues -- 3.58365 3.58649 3.59046 3.60373 3.60592 Alpha virt. eigenvalues -- 3.61691 3.62621 3.63227 3.63571 3.64443 Alpha virt. eigenvalues -- 3.65762 3.66760 3.66929 3.67960 3.68377 Alpha virt. eigenvalues -- 3.68521 3.69321 3.69592 3.70916 3.71896 Alpha virt. eigenvalues -- 3.73260 3.73875 3.74151 3.74833 3.75272 Alpha virt. eigenvalues -- 3.76335 3.77138 3.77468 3.77775 3.78878 Alpha virt. eigenvalues -- 3.79339 3.79979 3.80473 3.80925 3.81136 Alpha virt. eigenvalues -- 3.81726 3.82893 3.83481 3.84269 3.84993 Alpha virt. eigenvalues -- 3.85487 3.85631 3.86131 3.87505 3.87704 Alpha virt. eigenvalues -- 3.88267 3.88928 3.89210 3.90071 3.91135 Alpha virt. eigenvalues -- 3.91442 3.92853 3.93474 3.94560 3.95057 Alpha virt. eigenvalues -- 3.95350 3.96209 3.96421 3.97312 3.97839 Alpha virt. eigenvalues -- 3.98630 3.98912 4.00529 4.00787 4.01594 Alpha virt. eigenvalues -- 4.03127 4.03758 4.04155 4.05371 4.05926 Alpha virt. eigenvalues -- 4.07109 4.07319 4.07777 4.08234 4.09142 Alpha virt. eigenvalues -- 4.09967 4.10548 4.10740 4.11447 4.12108 Alpha virt. eigenvalues -- 4.12939 4.14691 4.15069 4.15623 4.17216 Alpha virt. eigenvalues -- 4.17646 4.18125 4.18624 4.19590 4.19920 Alpha virt. eigenvalues -- 4.20705 4.20953 4.21234 4.22263 4.22675 Alpha virt. eigenvalues -- 4.23216 4.23672 4.24355 4.24961 4.25745 Alpha virt. eigenvalues -- 4.26023 4.26874 4.27133 4.28388 4.29398 Alpha virt. eigenvalues -- 4.29865 4.30075 4.30766 4.31637 4.32253 Alpha virt. eigenvalues -- 4.32920 4.34095 4.34761 4.35941 4.36463 Alpha virt. eigenvalues -- 4.37681 4.38883 4.39707 4.40772 4.41429 Alpha virt. eigenvalues -- 4.42583 4.43779 4.44973 4.46306 4.47603 Alpha virt. eigenvalues -- 4.48629 4.50312 4.50413 4.50679 4.52121 Alpha virt. eigenvalues -- 4.52570 4.53367 4.54466 4.55327 4.55919 Alpha virt. eigenvalues -- 4.56520 4.57489 4.58927 4.60102 4.62271 Alpha virt. eigenvalues -- 4.63125 4.63524 4.65032 4.66270 4.67376 Alpha virt. eigenvalues -- 4.67565 4.68321 4.69055 4.69760 4.71086 Alpha virt. eigenvalues -- 4.71776 4.72121 4.72716 4.73590 4.73876 Alpha virt. eigenvalues -- 4.75088 4.75957 4.77133 4.77555 4.78372 Alpha virt. eigenvalues -- 4.80213 4.80489 4.81334 4.82317 4.83541 Alpha virt. eigenvalues -- 4.85146 4.86353 4.88710 4.90303 4.90971 Alpha virt. eigenvalues -- 4.92110 4.93172 4.94973 4.95758 4.96339 Alpha virt. eigenvalues -- 4.96690 4.97575 4.99046 4.99832 5.00860 Alpha virt. eigenvalues -- 5.01888 5.02537 5.03346 5.05457 5.07176 Alpha virt. eigenvalues -- 5.08658 5.11025 5.11637 5.12980 5.13444 Alpha virt. eigenvalues -- 5.14461 5.15283 5.16363 5.17848 5.18923 Alpha virt. eigenvalues -- 5.19884 5.21136 5.22453 5.23772 5.24730 Alpha virt. eigenvalues -- 5.25244 5.26442 5.26838 5.29104 5.29870 Alpha virt. eigenvalues -- 5.30972 5.31736 5.32635 5.34702 5.34768 Alpha virt. eigenvalues -- 5.36189 5.37618 5.38510 5.38891 5.40916 Alpha virt. eigenvalues -- 5.41807 5.43492 5.44793 5.45688 5.48057 Alpha virt. eigenvalues -- 5.49285 5.52114 5.52943 5.53887 5.55191 Alpha virt. eigenvalues -- 5.55508 5.55912 5.57403 5.59425 5.60072 Alpha virt. eigenvalues -- 5.62089 5.63376 5.65199 5.67152 5.68526 Alpha virt. eigenvalues -- 5.70478 5.71815 5.73107 5.74318 5.76470 Alpha virt. eigenvalues -- 5.78653 5.80545 5.85222 5.86039 5.89864 Alpha virt. eigenvalues -- 5.91243 5.94052 5.96965 5.98895 6.03851 Alpha virt. eigenvalues -- 6.05663 6.08593 6.09571 6.17296 6.25956 Alpha virt. eigenvalues -- 6.27903 6.31794 6.38139 6.39093 6.42872 Alpha virt. eigenvalues -- 6.49364 6.56971 6.67387 6.72873 6.79030 Alpha virt. eigenvalues -- 6.81706 6.83589 6.86509 6.90588 6.91156 Alpha virt. eigenvalues -- 6.93631 6.94520 7.04862 7.17882 7.28749 Alpha virt. eigenvalues -- 7.35874 7.40793 7.46608 7.47855 7.58345 Alpha virt. eigenvalues -- 8.13114 8.13539 8.16699 8.20208 8.26972 Alpha virt. eigenvalues -- 10.77929 10.82567 10.99516 22.60495 22.78884 Alpha virt. eigenvalues -- 22.97426 23.08135 23.11020 23.13858 23.16647 Alpha virt. eigenvalues -- 23.20878 23.21584 23.25922 23.27457 23.28517 Alpha virt. eigenvalues -- 23.33568 23.40231 23.48390 23.56006 24.01995 Alpha virt. eigenvalues -- 24.05678 24.89227 44.25706 44.31824 44.45454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.392148 0.077385 0.169154 -0.241068 0.129022 0.311356 2 C 0.077385 6.071261 -0.137849 0.250993 -0.245321 0.127261 3 C 0.169154 -0.137849 5.575093 0.082199 0.233300 -0.227734 4 C -0.241068 0.250993 0.082199 5.457651 0.173642 0.143964 5 C 0.129022 -0.245321 0.233300 0.173642 5.212861 0.301038 6 C 0.311356 0.127261 -0.227734 0.143964 0.301038 5.134479 7 C -0.091636 0.185038 -0.050387 -0.006417 -0.002355 0.005661 8 O 0.032988 -0.128233 0.001738 -0.000319 0.000511 -0.000423 9 C -0.002875 0.001235 0.001194 0.000054 -0.000015 -0.000013 10 C 0.001217 0.000738 0.002983 -0.000054 0.000038 -0.000052 11 C 0.038614 0.107583 -0.085290 0.008780 -0.001634 0.000316 12 C -0.010967 -0.051982 -0.017885 -0.006486 0.001115 -0.000023 13 O 0.005142 -0.143716 0.355457 -0.078332 0.011318 -0.001970 14 H 0.444453 -0.058317 0.012695 -0.006099 0.013218 -0.040032 15 H -0.010874 0.034981 -0.100399 0.448089 -0.069283 0.022042 16 H 0.008058 -0.002705 0.009234 -0.033633 0.423720 -0.035326 17 H -0.000189 -0.000543 0.000008 0.000003 -0.000001 0.000003 18 H 0.000711 -0.002469 0.000514 -0.000048 0.000008 -0.000001 19 H -0.000765 0.002359 0.000008 0.000003 -0.000003 -0.000026 20 H -0.000918 0.001388 0.000891 0.000190 -0.000031 0.000062 21 H -0.044363 0.013107 -0.004056 0.011536 -0.039946 0.433218 22 H 0.000277 -0.003336 0.000262 -0.000005 -0.000000 0.000019 23 H -0.004285 0.002175 0.001183 0.007160 -0.001397 0.000985 24 C 0.001414 -0.013946 0.013790 -0.003472 0.000896 -0.000470 25 C -0.000159 0.001949 -0.000263 0.000747 -0.000115 0.000043 26 C -0.000209 -0.003937 0.006071 0.000379 -0.000005 0.000001 27 C 0.000020 -0.000632 -0.000093 -0.000155 0.000034 -0.000008 28 H -0.000073 0.000280 0.000188 0.000644 -0.000069 0.000019 29 C 0.000006 -0.000086 -0.000303 -0.000036 0.000003 -0.000001 30 H -0.000014 -0.000221 0.000268 0.000008 0.000000 0.000000 31 C -0.000003 0.000049 0.000159 0.000017 -0.000002 0.000000 32 H 0.000000 -0.000002 -0.000002 -0.000001 0.000000 -0.000000 33 H 0.000000 0.000001 -0.000005 -0.000000 0.000000 -0.000000 34 H 0.000903 0.006884 -0.027031 -0.011107 0.003581 -0.000666 35 Cl -0.000566 0.001223 -0.002431 -0.008620 -0.005593 0.000608 36 H -0.005067 -0.072019 0.009946 0.001517 -0.000421 0.001064 37 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 40 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.091636 0.032988 -0.002875 0.001217 0.038614 -0.010967 2 C 0.185038 -0.128233 0.001235 0.000738 0.107583 -0.051982 3 C -0.050387 0.001738 0.001194 0.002983 -0.085290 -0.017885 4 C -0.006417 -0.000319 0.000054 -0.000054 0.008780 -0.006486 5 C -0.002355 0.000511 -0.000015 0.000038 -0.001634 0.001115 6 C 0.005661 -0.000423 -0.000013 -0.000052 0.000316 -0.000023 7 C 4.990005 0.331873 -0.033666 -0.044753 0.045222 0.065282 8 O 0.331873 8.033899 0.289822 -0.056131 -0.109244 0.026304 9 C -0.033666 0.289822 4.708459 0.295254 -0.074420 0.011736 10 C -0.044753 -0.056131 0.295254 4.984217 0.302410 -0.026308 11 C 0.045222 -0.109244 -0.074420 0.302410 5.556375 -0.013832 12 C 0.065282 0.026304 0.011736 -0.026308 -0.013832 5.454607 13 O 0.002075 0.000022 0.000463 0.001434 0.030811 -0.012364 14 H -0.014948 0.023890 -0.000535 0.000299 0.002968 -0.000586 15 H -0.001352 0.000008 -0.000002 -0.000009 0.000653 0.000199 16 H 0.000243 0.000001 0.000000 0.000001 -0.000012 -0.000006 17 H 0.013231 0.004779 -0.020355 0.412398 -0.037475 -0.000893 18 H 0.002127 0.005982 -0.029173 0.414802 -0.057225 0.014535 19 H 0.003164 -0.037113 0.403612 -0.017428 0.013516 -0.001590 20 H -0.020159 0.002432 0.001224 -0.030606 0.415497 -0.007679 21 H -0.000312 -0.000160 0.000001 -0.000006 -0.000031 0.000022 22 H 0.006685 -0.041313 0.427630 -0.060585 -0.031218 0.006165 23 H -0.003686 0.002210 0.000713 -0.001853 -0.047471 0.402570 24 C 0.010806 -0.000273 0.000721 0.010185 -0.019916 0.232824 25 C -0.001610 0.000036 -0.000056 0.000006 0.010113 -0.043998 26 C -0.000174 0.000150 0.000643 -0.004606 -0.027364 -0.114990 27 C 0.000413 0.000002 0.000004 0.000439 -0.002853 -0.019368 28 H -0.000144 -0.000000 0.000004 -0.000042 0.000820 -0.003098 29 C 0.000021 0.000001 -0.000006 0.000232 0.001478 0.011332 30 H 0.000036 0.000036 0.000134 -0.001147 -0.000697 -0.002127 31 C -0.000067 0.000000 -0.000000 0.000006 -0.000552 -0.005144 32 H 0.000001 0.000000 0.000000 -0.000002 0.000019 -0.000423 33 H 0.000002 -0.000000 -0.000000 -0.000001 0.000120 -0.000514 34 H -0.001947 0.000001 -0.000019 0.000006 -0.002673 0.001971 35 Cl 0.000974 -0.000000 0.000003 -0.000001 0.000050 -0.011033 36 H 0.463626 -0.038422 -0.000989 0.007346 -0.109071 0.016948 37 O 0.000000 0.000000 0.000000 0.000000 -0.000004 0.000080 38 C -0.000000 0.000000 0.000000 -0.000000 0.000002 0.000051 39 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000001 40 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 41 H -0.000000 -0.000000 0.000000 -0.000000 0.000001 -0.000003 13 14 15 16 17 18 1 C 0.005142 0.444453 -0.010874 0.008058 -0.000189 0.000711 2 C -0.143716 -0.058317 0.034981 -0.002705 -0.000543 -0.002469 3 C 0.355457 0.012695 -0.100399 0.009234 0.000008 0.000514 4 C -0.078332 -0.006099 0.448089 -0.033633 0.000003 -0.000048 5 C 0.011318 0.013218 -0.069283 0.423720 -0.000001 0.000008 6 C -0.001970 -0.040032 0.022042 -0.035326 0.000003 -0.000001 7 C 0.002075 -0.014948 -0.001352 0.000243 0.013231 0.002127 8 O 0.000022 0.023890 0.000008 0.000001 0.004779 0.005982 9 C 0.000463 -0.000535 -0.000002 0.000000 -0.020355 -0.029173 10 C 0.001434 0.000299 -0.000009 0.000001 0.412398 0.414802 11 C 0.030811 0.002968 0.000653 -0.000012 -0.037475 -0.057225 12 C -0.012364 -0.000586 0.000199 -0.000006 -0.000893 0.014535 13 O 7.969922 -0.000113 -0.004288 -0.000193 -0.000082 0.000066 14 H -0.000113 0.484942 -0.000044 -0.000258 -0.000022 0.000082 15 H -0.004288 -0.000044 0.536266 -0.007333 0.000000 0.000000 16 H -0.000193 -0.000258 -0.007333 0.492157 -0.000000 -0.000000 17 H -0.000082 -0.000022 0.000000 -0.000000 0.548408 -0.018562 18 H 0.000066 0.000082 0.000000 -0.000000 -0.018562 0.566687 19 H 0.000007 -0.000381 0.000000 -0.000000 0.001435 -0.011820 20 H 0.000031 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0.415497 -0.000031 -0.031218 -0.047471 -0.019916 12 C -0.001590 -0.007679 0.000022 0.006165 0.402570 0.232824 13 O 0.000007 0.000031 0.000014 -0.000020 -0.016037 -0.009509 14 H -0.000381 -0.000049 -0.004419 0.000121 -0.000081 0.000044 15 H 0.000000 0.000003 -0.000015 0.000000 0.000266 -0.001274 16 H -0.000000 0.000000 -0.003791 -0.000000 -0.000002 0.000008 17 H 0.001435 -0.008546 0.000000 -0.002732 0.000114 0.003659 18 H -0.011820 0.005867 -0.000000 0.008575 0.001838 -0.005833 19 H 0.588537 -0.000489 0.000001 -0.043290 -0.000113 0.000039 20 H -0.000489 0.564118 0.000000 0.004282 0.003290 -0.018024 21 H 0.000001 0.000000 0.493295 -0.000000 0.000002 -0.000002 22 H -0.043290 0.004282 -0.000000 0.634501 0.000180 -0.000457 23 H -0.000113 0.003290 0.000002 0.000180 0.470599 -0.021881 24 C 0.000039 -0.018024 -0.000002 -0.000457 -0.021881 5.381797 25 C -0.000003 0.000244 0.000000 0.000005 -0.003612 0.258629 26 C -0.000004 0.002713 -0.000000 0.000067 0.015868 0.200851 27 C 0.000000 -0.000060 -0.000000 0.000000 -0.001453 0.063038 28 H 0.000000 0.000028 0.000000 -0.000000 0.004787 -0.041812 29 C 0.000000 0.001209 -0.000000 0.000006 -0.001307 0.085013 30 H -0.000004 0.003107 -0.000000 0.000049 0.000224 -0.021783 31 C -0.000000 0.000051 0.000000 0.000001 0.000746 -0.138553 32 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000076 0.012561 33 H 0.000000 -0.000003 -0.000000 -0.000000 -0.000000 0.008925 34 H -0.000000 -0.000176 -0.000007 0.000000 -0.000814 0.000448 35 Cl 0.000000 0.000013 0.000003 -0.000000 -0.000630 0.013293 36 H -0.001560 -0.005947 0.000012 0.009167 0.000921 0.000323 37 O -0.000000 0.000000 0.000000 -0.000000 0.000001 -0.002001 38 C -0.000000 0.000001 0.000000 0.000000 0.000000 0.000898 39 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000076 40 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000444 41 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000082 25 26 27 28 29 30 1 C -0.000159 -0.000209 0.000020 -0.000073 0.000006 -0.000014 2 C 0.001949 -0.003937 -0.000632 0.000280 -0.000086 -0.000221 3 C -0.000263 0.006071 -0.000093 0.000188 -0.000303 0.000268 4 C 0.000747 0.000379 -0.000155 0.000644 -0.000036 0.000008 5 C -0.000115 -0.000005 0.000034 -0.000069 0.000003 0.000000 6 C 0.000043 0.000001 -0.000008 0.000019 -0.000001 0.000000 7 C -0.001610 -0.000174 0.000413 -0.000144 0.000021 0.000036 8 O 0.000036 0.000150 0.000002 -0.000000 0.000001 0.000036 9 C -0.000056 0.000643 0.000004 0.000004 -0.000006 0.000134 10 C 0.000006 -0.004606 0.000439 -0.000042 0.000232 -0.001147 11 C 0.010113 -0.027364 -0.002853 0.000820 0.001478 -0.000697 12 C -0.043998 -0.114990 -0.019368 -0.003098 0.011332 -0.002127 13 O 0.000525 0.002430 0.000529 -0.000751 0.000565 -0.000205 14 H -0.000003 -0.000002 0.000000 -0.000001 0.000000 -0.000000 15 H 0.000466 -0.000073 -0.000145 0.000071 -0.000008 -0.000001 16 H -0.000002 0.000000 0.000000 -0.000001 0.000000 0.000000 17 H 0.000172 -0.000296 0.000045 -0.000005 -0.000050 0.000433 18 H -0.000114 0.001096 -0.000018 0.000015 -0.000024 0.000015 19 H -0.000003 -0.000004 0.000000 0.000000 0.000000 -0.000004 20 H 0.000244 0.002713 -0.000060 0.000028 0.001209 0.003107 21 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000005 0.000067 0.000000 -0.000000 0.000006 0.000049 23 H -0.003612 0.015868 -0.001453 0.004787 -0.001307 0.000224 24 C 0.258629 0.200851 0.063038 -0.041812 0.085013 -0.021783 25 C 5.153917 0.039318 0.328065 0.428130 -0.110525 0.001532 26 C 0.039318 5.402423 -0.127083 0.010591 0.184278 0.411270 27 C 0.328065 -0.127083 5.174923 -0.032733 0.114719 0.001729 28 H 0.428130 0.010591 -0.032733 0.482437 -0.004789 -0.000273 29 C -0.110525 0.184278 0.114719 -0.004789 5.379093 -0.012480 30 H 0.001532 0.411270 0.001729 -0.000273 -0.012480 0.463898 31 C 0.078216 0.175032 0.265658 0.012538 0.145113 0.001086 32 H -0.032630 -0.006540 0.436456 -0.006563 0.017832 0.000058 33 H -0.000372 -0.028214 0.004388 0.000020 0.435853 -0.002523 34 H 0.001585 0.001151 0.000138 -0.000225 -0.000257 0.000192 35 Cl -0.030651 0.009187 0.028996 0.002752 0.000493 0.000205 36 H 0.000051 0.000459 -0.000002 0.000001 -0.000003 0.000097 37 O 0.001690 0.014152 -0.051681 -0.000137 -0.085424 -0.000071 38 C -0.000370 -0.005625 0.001419 0.000022 -0.008119 -0.000098 39 H 0.000110 0.000523 -0.001083 0.000000 -0.001011 0.000002 40 H -0.000535 -0.002739 0.003192 -0.000003 0.005381 -0.000030 41 H 0.000007 -0.001525 0.001209 -0.000001 0.004012 0.000008 31 32 33 34 35 36 1 C -0.000003 0.000000 0.000000 0.000903 -0.000566 -0.005067 2 C 0.000049 -0.000002 0.000001 0.006884 0.001223 -0.072019 3 C 0.000159 -0.000002 -0.000005 -0.027031 -0.002431 0.009946 4 C 0.000017 -0.000001 -0.000000 -0.011107 -0.008620 0.001517 5 C -0.000002 0.000000 0.000000 0.003581 -0.005593 -0.000421 6 C 0.000000 -0.000000 -0.000000 -0.000666 0.000608 0.001064 7 C -0.000067 0.000001 0.000002 -0.001947 0.000974 0.463626 8 O 0.000000 0.000000 -0.000000 0.000001 -0.000000 -0.038422 9 C -0.000000 0.000000 -0.000000 -0.000019 0.000003 -0.000989 10 C 0.000006 -0.000002 -0.000001 0.000006 -0.000001 0.007346 11 C -0.000552 0.000019 0.000120 -0.002673 0.000050 -0.109071 12 C -0.005144 -0.000423 -0.000514 0.001971 -0.011033 0.016948 13 O 0.000107 -0.000001 -0.000005 0.307803 -0.059356 0.001652 14 H -0.000000 0.000000 0.000000 0.000033 -0.000002 0.001080 15 H 0.000015 -0.000002 -0.000000 0.000127 0.041162 0.000077 16 H -0.000000 0.000000 0.000000 -0.000041 -0.000165 -0.000002 17 H -0.000037 0.000001 0.000007 0.000004 -0.000000 -0.000012 18 H 0.000018 -0.000002 -0.000001 -0.000001 0.000001 0.000449 19 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.001560 20 H 0.000051 -0.000000 -0.000003 -0.000176 0.000013 -0.005947 21 H 0.000000 -0.000000 -0.000000 -0.000007 0.000003 0.000012 22 H 0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.009167 23 H 0.000746 -0.000076 -0.000000 -0.000814 -0.000630 0.000921 24 C -0.138553 0.012561 0.008925 0.000448 0.013293 0.000323 25 C 0.078216 -0.032630 -0.000372 0.001585 -0.030651 0.000051 26 C 0.175032 -0.006540 -0.028214 0.001151 0.009187 0.000459 27 C 0.265658 0.436456 0.004388 0.000138 0.028996 -0.000002 28 H 0.012538 -0.006563 0.000020 -0.000225 0.002752 0.000001 29 C 0.145113 0.017832 0.435853 -0.000257 0.000493 -0.000003 30 H 0.001086 0.000058 -0.002523 0.000192 0.000205 0.000097 31 C 4.948214 -0.070029 -0.040546 0.000084 -0.006800 0.000003 32 H -0.070029 0.488815 -0.000001 0.000006 0.000558 0.000000 33 H -0.040546 -0.000001 0.473961 -0.000003 0.000004 -0.000000 34 H 0.000084 0.000006 -0.000003 0.383250 0.096794 0.000000 35 Cl -0.006800 0.000558 0.000004 0.096794 17.739592 0.000000 36 H 0.000003 0.000000 -0.000000 0.000000 0.000000 0.615018 37 O 0.402246 0.010776 -0.008294 -0.000000 -0.000027 0.000000 38 C -0.058100 -0.000430 0.003424 -0.000000 -0.000024 0.000000 39 H 0.003393 -0.000220 -0.000538 -0.000000 0.000000 0.000000 40 H -0.008944 0.000183 0.001762 0.000000 0.000001 0.000000 41 H -0.007445 0.000119 0.001185 -0.000000 0.000001 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 4 C 0.000000 0.000000 0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000002 -0.000000 -0.000000 0.000001 12 C 0.000080 0.000051 -0.000001 0.000000 -0.000003 13 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H 0.000000 0.000001 0.000000 0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.002001 0.000898 -0.000076 0.000444 0.000082 25 C 0.001690 -0.000370 0.000110 -0.000535 0.000007 26 C 0.014152 -0.005625 0.000523 -0.002739 -0.001525 27 C -0.051681 0.001419 -0.001083 0.003192 0.001209 28 H -0.000137 0.000022 0.000000 -0.000003 -0.000001 29 C -0.085424 -0.008119 -0.001011 0.005381 0.004012 30 H -0.000071 -0.000098 0.000002 -0.000030 0.000008 31 C 0.402246 -0.058100 0.003393 -0.008944 -0.007445 32 H 0.010776 -0.000430 -0.000220 0.000183 0.000119 33 H -0.008294 0.003424 -0.000538 0.001762 0.001185 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000027 -0.000024 0.000000 0.000001 0.000001 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.832185 0.233938 -0.027478 -0.038181 -0.037363 38 C 0.233938 4.761480 0.404298 0.408817 0.410467 39 H -0.027478 0.404298 0.520642 -0.019169 -0.019051 40 H -0.038181 0.408817 -0.019169 0.548176 -0.033638 41 H -0.037363 0.410467 -0.019051 -0.033638 0.544592 Mulliken charges: 1 1 C -0.198839 2 C -0.020574 3 C 0.177397 4 C -0.191723 5 C -0.138117 6 C -0.175398 7 C 0.147130 8 O -0.345053 9 C 0.019219 10 C -0.190427 11 C 0.085634 12 C 0.105559 13 O -0.363429 14 H 0.142065 15 H 0.110676 16 H 0.150047 17 H 0.105103 18 H 0.101903 19 H 0.101906 20 H 0.086044 21 H 0.145896 22 H 0.084964 23 H 0.188867 24 C -0.001408 25 C -0.080536 26 C -0.155269 27 C -0.188050 28 H 0.147374 29 C -0.162209 30 H 0.157293 31 C 0.303469 32 H 0.149539 33 H 0.151371 34 H 0.240007 35 Cl -0.810019 36 H 0.103756 37 O -0.244405 38 C -0.152050 39 H 0.139659 40 H 0.135283 41 H 0.137345 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.056773 2 C -0.020574 3 C 0.177397 4 C -0.081047 5 C 0.011930 6 C -0.029502 7 C 0.250887 8 O -0.345053 9 C 0.206089 10 C 0.016580 11 C 0.171678 12 C 0.294425 13 O -0.123422 24 C -0.001408 25 C 0.066838 26 C 0.002023 27 C -0.038512 29 C -0.010839 31 C 0.303469 35 Cl -0.810019 37 O -0.244405 38 C 0.260237 Electronic spatial extent (au): = 8735.1903 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8907 Y= 15.4346 Z= 1.6987 Tot= 16.6076 Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.4568 YY= -171.1354 ZZ= -133.1520 XY= -15.1769 XZ= 8.2604 YZ= -12.6967 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 35.7913 YY= -36.8873 ZZ= 1.0960 XY= -15.1769 XZ= 8.2604 YZ= -12.6967 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -308.3404 YYY= 375.7792 ZZZ= 12.8920 XYY= 52.5836 XXY= 69.3863 XXZ= -26.1001 XZZ= -27.5852 YZZ= 70.1075 YYZ= 35.1377 XYZ= 10.9709 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6210.9950 YYYY= -3726.3933 ZZZZ= -527.4179 XXXY= -150.3713 XXXZ= 384.0464 YYYX= -136.0957 YYYZ= -115.4999 ZZZX= -18.1501 ZZZY= -32.5951 XXYY= -1856.5683 XXZZ= -1401.7940 YYZZ= -640.6584 XXYZ= -64.7574 YYXZ= 5.3716 ZZXY= 41.0958 N-N= 1.907134919046D+03 E-N=-7.059914667304D+03 KE= 1.378347494487D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 585.030 14.331 362.507 17.494 -28.667 286.601 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53916 LenP2D= 109308. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080912 0.000021603 0.000107083 2 6 -0.000025119 -0.000018634 0.000011474 3 6 0.000020802 -0.000026382 -0.000057324 4 6 0.000037738 -0.000027160 -0.000047579 5 6 -0.000011695 0.000017015 0.000045093 6 6 -0.000061688 0.000021310 0.000135168 7 6 -0.000031300 -0.000029302 -0.000054250 8 8 0.000007412 -0.000024230 -0.000184287 9 6 0.000046525 0.000004749 -0.000112678 10 6 0.000096501 0.000025206 0.000016154 11 6 -0.000003643 0.000040878 0.000024827 12 6 -0.000002433 0.000042241 0.000045085 13 8 0.000055158 -0.000056330 -0.000146484 14 1 -0.000116857 0.000032033 0.000170156 15 1 0.000080114 -0.000037535 -0.000118008 16 1 0.000005293 0.000015996 0.000054975 17 1 0.000092653 0.000034853 0.000095668 18 1 0.000186804 0.000024874 -0.000002373 19 1 0.000119662 0.000000685 -0.000180286 20 1 -0.000030745 0.000063447 0.000045252 21 1 -0.000097972 0.000056120 0.000211836 22 1 -0.000032672 -0.000018101 -0.000103894 23 1 -0.000014725 0.000003161 -0.000014390 24 6 -0.000032059 0.000045022 0.000037610 25 6 0.000002979 -0.000026893 -0.000018806 26 6 -0.000023757 0.000102131 0.000072127 27 6 0.000001520 -0.000063221 -0.000029362 28 1 0.000006683 -0.000068293 -0.000045118 29 6 -0.000027459 0.000069108 0.000061832 30 1 -0.000044285 0.000165874 0.000119933 31 6 -0.000000163 -0.000011112 0.000000593 32 1 0.000016705 -0.000121729 -0.000076277 33 1 -0.000030381 0.000112556 0.000088423 34 1 0.000048490 -0.000054141 -0.000137384 35 17 -0.000002635 -0.000038197 -0.000015380 36 1 -0.000108251 -0.000121565 -0.000035783 37 8 0.000006916 -0.000052133 -0.000022233 38 6 -0.000012493 -0.000027334 0.000007189 39 1 0.000001045 -0.000072529 -0.000006192 40 1 -0.000041513 -0.000031265 0.000065114 41 1 -0.000000240 0.000027226 -0.000007503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211836 RMS 0.000069776 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 40 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 1.09814 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.232272 -0.409724 0.248927 2 6 0 2.945895 -0.319114 -0.276062 3 6 0 2.208016 -1.496680 -0.438617 4 6 0 2.729661 -2.731081 -0.058704 5 6 0 4.017295 -2.797600 0.455637 6 6 0 4.772288 -1.639230 0.608365 7 6 0 2.366714 0.992310 -0.737860 8 8 0 3.133658 2.068430 -0.206351 9 6 0 2.281303 3.195568 -0.042127 10 6 0 0.969042 2.609412 0.456995 11 6 0 0.861997 1.314262 -0.395951 12 6 0 0.105696 0.311008 0.358810 13 8 0 0.957350 -1.362493 -0.955063 14 1 0 4.810234 0.493919 0.369857 15 1 0 2.122469 -3.617463 -0.175184 16 1 0 4.429025 -3.757294 0.737411 17 1 0 0.109106 3.256402 0.304341 18 1 0 1.044324 2.370801 1.517537 19 1 0 2.752937 3.871934 0.666874 20 1 0 0.353732 1.554138 -1.324847 21 1 0 5.777103 -1.691706 1.003965 22 1 0 2.138406 3.714989 -0.995849 23 1 0 0.632721 -0.164174 1.177679 24 6 0 -1.274263 0.123015 0.319786 25 6 0 -1.887296 -0.671157 1.327712 26 6 0 -2.102415 0.685092 -0.684148 27 6 0 -3.239768 -0.852989 1.356462 28 1 0 -1.264165 -1.121656 2.086967 29 6 0 -3.457105 0.485769 -0.680063 30 1 0 -1.664702 1.269678 -1.478856 31 6 0 -4.042996 -0.278750 0.350905 32 1 0 -3.716884 -1.440062 2.127066 33 1 0 -4.064444 0.912155 -1.461532 34 1 0 0.389146 -2.186409 -0.813250 35 17 0 -0.821478 -3.664820 -0.535745 36 1 0 2.425571 1.021433 -1.832427 37 8 0 -5.345130 -0.512162 0.448090 38 6 0 -6.244975 0.024650 -0.535740 39 1 0 -7.234365 -0.288003 -0.221863 40 1 0 -6.186460 1.111711 -0.553683 41 1 0 -6.019514 -0.384109 -1.519463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392332 0.000000 3 C 2.398292 1.399126 0.000000 4 C 2.782297 2.431376 1.392908 0.000000 5 C 2.406428 2.797530 2.401161 1.388155 0.000000 6 C 1.390143 2.420874 2.773443 2.410280 1.391101 7 C 2.533724 1.506168 2.511933 3.802187 4.302589 8 O 2.748724 2.395930 3.690633 4.818747 4.989719 9 C 4.109638 3.584605 4.709540 5.943607 6.259352 10 C 4.450522 3.608544 4.381458 5.646821 6.207063 11 C 3.840150 2.650457 3.116886 4.468412 5.252477 12 C 4.190485 2.977726 2.885026 4.039037 4.997342 13 O 3.616971 2.346060 1.359738 2.411966 3.662359 14 H 1.079460 2.134008 3.374560 3.861745 3.386769 15 H 3.862736 3.401076 2.138793 1.080705 2.158814 16 H 3.388739 3.879160 3.380281 2.138867 1.081633 17 H 5.517613 4.600930 5.248734 6.545920 7.207481 18 H 4.416300 3.750815 4.487552 5.599473 6.056282 19 H 4.549253 4.300144 5.508272 6.642801 6.791605 20 H 4.623483 3.365759 3.678486 5.060756 5.960657 21 H 2.144776 3.396795 3.854538 3.390645 2.149556 22 H 4.790303 4.176615 5.241836 6.540615 6.931872 23 H 3.725539 2.736447 2.620980 3.537628 4.348748 24 C 5.532700 4.284886 3.914697 4.931585 6.045580 25 C 6.219424 5.104485 4.535745 5.242302 6.336124 26 C 6.495961 5.163371 4.837378 5.950662 7.132959 27 C 7.566670 6.419703 5.771914 6.415917 7.566898 28 H 5.839183 4.894138 4.309902 4.810904 5.776145 29 C 7.796887 6.466024 6.006829 7.000734 8.242389 30 H 6.370238 5.022806 4.871630 6.110101 7.250524 31 C 8.276933 7.017074 6.417309 7.214610 8.445346 32 H 8.232745 7.171065 6.456808 6.928366 8.028331 33 H 8.573712 7.215692 6.796513 7.835876 9.096830 34 H 4.365140 3.211281 1.981000 2.518733 3.891926 35 Cl 6.062322 5.045224 3.726673 3.702705 5.014841 36 H 3.105545 2.118979 2.886335 4.161721 4.727984 37 O 9.580021 8.324829 7.668477 8.389440 9.637338 38 C 10.515564 9.200962 8.589350 9.400304 10.689346 39 H 11.476943 10.180452 9.521892 10.260461 11.548027 40 H 10.559778 9.247932 8.791141 9.721587 10.973516 41 H 10.403220 9.051455 8.372472 9.175520 10.510162 6 7 8 9 10 6 C 0.000000 7 C 3.811052 0.000000 8 O 4.134684 1.424338 0.000000 9 C 5.477537 2.312073 1.422644 0.000000 10 C 5.704258 2.448711 2.327714 1.521424 0.000000 11 C 5.002214 1.576302 2.401075 2.383051 1.554474 12 C 5.063871 2.603663 3.546335 3.635203 2.457166 13 O 4.132148 2.752923 4.131358 4.833448 4.215457 14 H 2.146776 2.728777 2.371078 3.723457 4.386076 15 H 3.398367 4.650406 5.775193 6.816181 6.364277 16 H 2.149577 5.384078 6.042162 7.318652 7.251556 17 H 6.767933 3.362899 3.289377 2.200496 1.086917 18 H 5.550194 2.955633 2.725533 2.154741 1.089656 19 H 5.869763 3.227178 2.039631 1.087471 2.195517 20 H 5.784336 2.170783 3.040315 2.838167 2.160363 21 H 1.081160 4.676393 4.753030 6.099211 6.474276 22 H 6.178875 2.744387 2.079660 1.095355 2.168057 23 H 4.431244 2.830808 3.626947 3.936192 2.885355 24 C 6.304726 3.889859 4.846775 4.713132 3.351629 25 C 6.767916 5.013014 5.921880 5.848524 4.436096 26 C 7.371201 4.479998 5.436761 5.092314 3.799877 27 C 8.085225 6.262903 7.183149 6.987781 5.523707 28 H 6.236419 5.062784 5.897186 5.978445 4.643801 29 C 8.596428 5.846091 6.794657 6.378032 5.039199 30 H 7.365669 4.108323 5.028074 4.619977 3.532564 31 C 8.923365 6.624605 7.571272 7.226487 5.785608 32 H 8.626249 7.150832 8.042653 7.884967 6.414458 33 H 9.427719 6.472242 7.397642 6.891820 5.647779 34 H 4.640294 3.744424 5.099443 5.756783 4.994967 35 Cl 6.058236 5.647502 6.972930 7.545583 6.599809 36 H 4.306236 1.096535 2.059542 2.820080 3.143980 37 O 10.181264 7.946223 8.886934 8.494119 7.043654 38 C 11.200784 8.668241 9.604389 9.110202 7.727131 39 H 12.110938 9.699802 10.632446 10.134865 8.726496 40 H 11.358353 8.555989 9.375529 8.735396 7.380093 41 H 11.070952 8.534299 9.566596 9.159703 7.855410 11 12 13 14 15 11 C 0.000000 12 C 1.465665 0.000000 13 O 2.736186 2.291764 0.000000 14 H 4.104632 4.708106 4.477320 0.000000 15 H 5.095041 4.448080 2.655298 4.942126 0.000000 16 H 6.303085 5.948580 4.544455 4.284066 2.484468 17 H 2.197536 2.945900 4.862079 5.453092 7.178691 18 H 2.193388 2.542915 4.478705 4.361414 6.315616 19 H 3.353645 4.447806 5.766631 3.966318 7.562911 20 H 1.085689 2.107508 3.001304 4.884311 5.585303 21 H 5.929070 6.049128 5.213079 2.472627 4.295962 22 H 2.784347 4.189761 5.213193 4.402171 7.378252 23 H 2.171324 1.083559 2.467780 4.305493 3.996848 24 C 2.548520 1.393252 2.968513 6.095997 5.076807 25 C 3.804144 2.423930 3.712279 6.865260 5.197849 26 C 3.044118 2.470517 3.691634 6.995155 6.051502 27 C 4.959072 3.679990 4.818562 8.221318 6.224294 28 H 4.076658 2.629748 3.774531 6.515894 4.776576 29 C 4.407012 3.715285 4.793653 8.333744 6.944283 30 H 2.749341 2.725871 3.752045 6.778225 6.318732 31 C 5.210992 4.190409 5.280484 8.886904 7.031127 32 H 5.909151 4.561260 5.599464 8.918509 6.643755 33 H 5.056379 4.589672 5.536149 9.071318 7.774962 34 H 3.557024 2.773294 1.010843 5.303764 2.336547 35 Cl 5.257840 4.179365 2.939518 7.059136 2.966323 36 H 2.143356 3.269257 2.934031 3.288608 4.935350 37 O 6.525079 5.513355 6.512539 10.205378 8.111499 38 C 7.224381 6.419754 7.346665 11.102160 9.132859 39 H 8.255218 7.387319 8.294354 12.084448 9.931658 40 H 7.053130 6.408197 7.570786 11.052686 9.568001 41 H 7.176485 6.444323 7.067702 11.028323 8.863045 16 17 18 19 20 16 H 0.000000 17 H 8.248708 0.000000 18 H 7.044029 1.769397 0.000000 19 H 7.811489 2.738641 2.428247 0.000000 20 H 7.005157 2.368924 3.036939 3.885269 0.000000 21 H 2.480931 7.556417 6.258347 6.341395 6.735861 22 H 8.005382 2.453336 3.053025 1.779587 2.821804 23 H 5.245595 3.568926 2.590563 4.587636 3.048452 24 C 6.910767 3.425210 3.444270 5.513003 2.720900 25 C 7.054687 4.523122 4.228941 6.527492 4.124344 26 C 8.025916 3.532644 4.194162 5.962857 2.682982 27 C 8.223660 5.404536 5.363973 7.662437 5.088901 28 H 6.417188 4.922502 4.225000 6.564275 4.627951 29 C 9.066634 4.622047 5.352163 7.200345 4.009942 30 H 8.204621 3.205192 4.186844 5.558005 2.044189 31 C 9.166504 5.453387 5.853373 7.969487 5.049638 32 H 8.582339 6.325923 6.128891 8.497531 6.119710 33 H 9.938718 5.102188 6.091142 7.730917 4.466665 34 H 4.603569 5.563418 5.160424 6.669467 3.775536 35 Cl 5.403449 7.033850 6.642733 8.427656 5.407524 36 H 5.783954 3.863532 3.866638 3.805132 2.198620 37 O 10.302849 6.631096 7.090861 9.211235 6.315847 38 C 11.395538 7.178043 7.928067 9.859528 6.819454 39 H 12.206181 8.171062 8.867437 10.855465 7.886017 40 H 11.750006 6.705971 7.626237 9.435115 6.600344 41 H 11.209096 7.357959 8.167662 9.992491 6.664304 21 22 23 24 25 21 H 0.000000 22 H 6.817017 0.000000 23 H 5.369189 4.694594 0.000000 24 C 7.313213 5.126352 2.110698 0.000000 25 C 7.738821 6.390891 2.574884 1.422123 0.000000 26 C 8.401530 5.221302 3.415937 1.417621 2.435830 27 C 9.062652 7.438047 3.937334 2.427033 1.364943 28 H 7.146839 6.668911 2.311224 2.161536 1.080606 29 C 9.635764 6.468177 4.538756 2.428185 2.798917 30 H 8.385384 4.547138 3.793582 2.168500 3.419535 31 C 9.942700 7.481539 4.749634 2.797904 2.398996 32 H 9.563497 8.403069 4.631230 3.416997 2.139526 33 H 10.474484 6.822615 5.494295 3.403079 3.876434 34 H 5.707634 6.157901 2.848255 3.063354 3.473024 35 Cl 7.057277 7.964558 4.159933 3.909558 3.683810 36 H 5.161299 2.835061 3.698744 4.373551 5.608222 37 O 11.198411 8.715336 6.032256 4.122120 3.571503 38 C 12.241198 9.171225 7.090428 5.044757 4.790195 39 H 13.144251 10.221146 7.991564 5.998761 5.580245 40 H 12.385970 8.733611 7.150295 5.086270 5.020067 41 H 12.134154 9.144858 7.181586 5.114432 5.026334 26 27 28 29 30 26 C 0.000000 27 C 2.797026 0.000000 28 H 3.412635 2.123399 0.000000 29 C 1.369281 2.446823 3.879336 0.000000 30 H 1.079303 3.876284 4.312077 2.113124 0.000000 31 C 2.401287 1.409281 3.383239 1.410905 3.376676 32 H 3.876301 1.079873 2.473625 3.414130 4.955484 33 H 2.122602 3.425919 4.956793 1.077665 2.426290 34 H 3.803953 4.433359 3.504054 4.685288 4.075029 35 Cl 4.537021 4.163528 3.679983 4.918816 5.094091 36 H 4.683410 6.765983 5.793844 6.018367 4.113024 37 O 3.637386 2.318158 4.439784 2.415209 4.520357 38 C 4.197500 3.658135 5.744657 2.829431 4.839263 39 H 5.243808 4.332104 6.455150 3.882829 5.918408 40 H 4.108338 4.023891 6.015808 2.803062 4.618137 41 H 4.145432 4.027131 6.013623 2.833236 4.658439 31 32 33 34 35 31 C 0.000000 32 H 2.147031 0.000000 33 H 2.168788 4.304853 0.000000 34 H 4.963699 5.105093 5.464049 0.000000 35 Cl 4.757079 4.519236 5.685298 1.930886 0.000000 36 H 6.949804 7.711439 6.501522 3.933954 5.846851 37 O 1.326453 2.516177 2.704717 6.105408 5.600948 38 C 2.393094 3.953121 2.529718 6.998383 6.559460 39 H 3.242373 4.383763 3.609094 7.878554 7.254415 40 H 2.710368 4.449356 2.316671 7.360948 7.183217 41 H 2.723233 4.440081 2.346478 6.694621 6.224978 36 37 38 39 40 36 H 0.000000 37 O 8.242358 0.000000 38 C 8.823454 1.437292 0.000000 39 H 9.880430 2.017000 1.084049 0.000000 40 H 8.706917 2.085269 1.088782 1.779721 0.000000 41 H 8.566969 2.083856 1.088865 1.780130 1.788317 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4036186 0.1584408 0.1214714 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1906.7561186096 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1906.6647528218 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53916 LenP2D= 109308. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.15D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000118 -0.000531 -0.001387 Rot= 1.000000 0.000123 -0.000039 -0.000005 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 27216432. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3003. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1157 290. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3003. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2576 2316. Error on total polarization charges = 0.01955 SCF Done: E(RB3LYP) = -1383.68504366 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.53531460D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41939 -19.20002 -19.16120 -19.14483 -10.28541 Alpha occ. eigenvalues -- -10.26216 -10.24775 -10.24066 -10.23844 -10.22792 Alpha occ. eigenvalues -- -10.21984 -10.21648 -10.21391 -10.21173 -10.20542 Alpha occ. eigenvalues -- -10.20012 -10.19431 -10.18840 -10.17991 -10.17918 Alpha occ. eigenvalues -- -10.17593 -10.17355 -9.35228 -7.10866 -7.10785 Alpha occ. eigenvalues -- -7.10778 -1.11225 -1.06585 -1.05894 -0.90152 Alpha occ. eigenvalues -- -0.86365 -0.85009 -0.79851 -0.79180 -0.79057 Alpha occ. eigenvalues -- -0.75004 -0.74617 -0.72861 -0.71241 -0.68832 Alpha occ. eigenvalues -- -0.65393 -0.64082 -0.62793 -0.61279 -0.60869 Alpha occ. eigenvalues -- -0.57815 -0.56768 -0.55009 -0.54117 -0.52497 Alpha occ. eigenvalues -- -0.50798 -0.49877 -0.49723 -0.49417 -0.47749 Alpha occ. eigenvalues -- -0.47320 -0.46598 -0.46256 -0.45096 -0.44261 Alpha occ. eigenvalues -- -0.43567 -0.43114 -0.42122 -0.41857 -0.41465 Alpha occ. eigenvalues -- -0.40643 -0.39334 -0.38818 -0.37846 -0.37035 Alpha occ. eigenvalues -- -0.36634 -0.36172 -0.35506 -0.34940 -0.34400 Alpha occ. eigenvalues -- -0.33763 -0.29698 -0.28298 -0.27444 -0.26102 Alpha occ. eigenvalues -- -0.25779 -0.25224 -0.25107 -0.23512 Alpha virt. eigenvalues -- -0.12492 -0.04016 -0.02157 -0.00647 -0.00037 Alpha virt. eigenvalues -- 0.02991 0.04230 0.04565 0.05282 0.05925 Alpha virt. eigenvalues -- 0.06223 0.07187 0.07516 0.08614 0.09074 Alpha virt. eigenvalues -- 0.09312 0.09705 0.09894 0.10521 0.11130 Alpha virt. eigenvalues -- 0.11535 0.11959 0.12245 0.12481 0.12553 Alpha virt. eigenvalues -- 0.13384 0.13739 0.14252 0.14618 0.15218 Alpha virt. eigenvalues -- 0.15802 0.16739 0.17348 0.17563 0.18231 Alpha virt. eigenvalues -- 0.18926 0.19254 0.19560 0.19885 0.20574 Alpha virt. eigenvalues -- 0.20948 0.21354 0.21944 0.22038 0.22381 Alpha virt. eigenvalues -- 0.22750 0.23088 0.23727 0.24452 0.24489 Alpha virt. eigenvalues -- 0.25059 0.25467 0.25670 0.27072 0.27138 Alpha virt. eigenvalues -- 0.27955 0.28184 0.28836 0.29120 0.30015 Alpha virt. eigenvalues -- 0.30251 0.31045 0.31162 0.31731 0.32251 Alpha virt. eigenvalues -- 0.32517 0.32909 0.33265 0.33423 0.33956 Alpha virt. eigenvalues -- 0.34876 0.34931 0.35616 0.36014 0.36391 Alpha virt. eigenvalues -- 0.36546 0.36930 0.37159 0.37738 0.38091 Alpha virt. eigenvalues -- 0.38178 0.38873 0.39137 0.39665 0.39780 Alpha virt. eigenvalues -- 0.40629 0.40938 0.41059 0.41513 0.41767 Alpha virt. eigenvalues -- 0.42010 0.42317 0.42488 0.43260 0.43538 Alpha virt. eigenvalues -- 0.43842 0.43982 0.44123 0.44541 0.44754 Alpha virt. eigenvalues -- 0.45453 0.45846 0.46094 0.46421 0.46628 Alpha virt. eigenvalues -- 0.46821 0.47458 0.47938 0.48824 0.49251 Alpha virt. eigenvalues -- 0.49602 0.50041 0.50241 0.50595 0.51172 Alpha virt. eigenvalues -- 0.51633 0.52048 0.52586 0.52784 0.53353 Alpha virt. eigenvalues -- 0.54481 0.54746 0.56827 0.57418 0.58147 Alpha virt. eigenvalues -- 0.58749 0.58948 0.59639 0.60326 0.60844 Alpha virt. eigenvalues -- 0.61344 0.61679 0.61932 0.62336 0.63304 Alpha virt. eigenvalues -- 0.63765 0.64046 0.64928 0.65604 0.65870 Alpha virt. eigenvalues -- 0.66485 0.67078 0.67570 0.67743 0.68494 Alpha virt. eigenvalues -- 0.68507 0.69486 0.70445 0.71063 0.71576 Alpha virt. eigenvalues -- 0.71909 0.72452 0.72995 0.73196 0.74513 Alpha virt. eigenvalues -- 0.74638 0.74691 0.75602 0.76399 0.76937 Alpha virt. eigenvalues -- 0.77372 0.78148 0.78702 0.79764 0.79821 Alpha virt. eigenvalues -- 0.80461 0.81394 0.82023 0.82347 0.82775 Alpha virt. eigenvalues -- 0.83784 0.84187 0.84917 0.85287 0.85913 Alpha virt. eigenvalues -- 0.86441 0.86923 0.87622 0.88130 0.88751 Alpha virt. eigenvalues -- 0.88887 0.90076 0.91162 0.91509 0.92435 Alpha virt. eigenvalues -- 0.93109 0.93639 0.94063 0.94493 0.94919 Alpha virt. eigenvalues -- 0.95791 0.96016 0.96681 0.97492 0.97875 Alpha virt. eigenvalues -- 0.98222 0.98476 0.99309 0.99807 1.00351 Alpha virt. eigenvalues -- 1.01063 1.01243 1.02199 1.02755 1.03588 Alpha virt. eigenvalues -- 1.03956 1.04692 1.05196 1.05324 1.05811 Alpha virt. eigenvalues -- 1.07059 1.07227 1.08027 1.08983 1.09442 Alpha virt. eigenvalues -- 1.09753 1.10414 1.11958 1.13145 1.13795 Alpha virt. eigenvalues -- 1.13929 1.14721 1.15408 1.15772 1.15902 Alpha virt. eigenvalues -- 1.17206 1.17456 1.17917 1.18279 1.19215 Alpha virt. eigenvalues -- 1.20677 1.21190 1.21780 1.22105 1.22690 Alpha virt. eigenvalues -- 1.22970 1.23591 1.23861 1.24966 1.25234 Alpha virt. eigenvalues -- 1.25422 1.26835 1.28229 1.28515 1.29442 Alpha virt. eigenvalues -- 1.29538 1.29962 1.30101 1.31324 1.31384 Alpha virt. eigenvalues -- 1.32080 1.32697 1.33145 1.34272 1.34607 Alpha virt. eigenvalues -- 1.35453 1.35563 1.35808 1.36714 1.37273 Alpha virt. eigenvalues -- 1.38016 1.38351 1.39183 1.39825 1.40059 Alpha virt. eigenvalues -- 1.40502 1.41308 1.41485 1.41804 1.42145 Alpha virt. eigenvalues -- 1.43712 1.43891 1.44553 1.45472 1.45811 Alpha virt. eigenvalues -- 1.46626 1.47278 1.48013 1.48053 1.48817 Alpha virt. eigenvalues -- 1.49387 1.49916 1.50931 1.51370 1.51821 Alpha virt. eigenvalues -- 1.52739 1.53089 1.53366 1.54574 1.55277 Alpha virt. eigenvalues -- 1.55726 1.56099 1.57277 1.57510 1.58136 Alpha virt. eigenvalues -- 1.58734 1.58808 1.59892 1.60807 1.62129 Alpha virt. eigenvalues -- 1.62267 1.63524 1.64281 1.64665 1.66176 Alpha virt. eigenvalues -- 1.66261 1.67080 1.67195 1.68110 1.68930 Alpha virt. eigenvalues -- 1.69986 1.70194 1.70976 1.72074 1.73079 Alpha virt. eigenvalues -- 1.74646 1.74924 1.75974 1.76398 1.78445 Alpha virt. eigenvalues -- 1.79289 1.79913 1.81534 1.82016 1.83195 Alpha virt. eigenvalues -- 1.83576 1.84058 1.85299 1.85939 1.86573 Alpha virt. eigenvalues -- 1.88288 1.89305 1.89541 1.90805 1.91456 Alpha virt. eigenvalues -- 1.92029 1.92244 1.92819 1.93544 1.95852 Alpha virt. eigenvalues -- 1.96717 1.97039 1.97958 1.98805 1.99688 Alpha virt. eigenvalues -- 2.00171 2.01377 2.01839 2.02487 2.03103 Alpha virt. eigenvalues -- 2.04468 2.05932 2.06821 2.07532 2.08310 Alpha virt. eigenvalues -- 2.09571 2.10558 2.11995 2.13854 2.14205 Alpha virt. eigenvalues -- 2.14940 2.16229 2.16487 2.16665 2.16994 Alpha virt. eigenvalues -- 2.17516 2.18093 2.18601 2.19137 2.20051 Alpha virt. eigenvalues -- 2.20458 2.20710 2.22046 2.24545 2.24831 Alpha virt. eigenvalues -- 2.25633 2.25848 2.26626 2.27698 2.28307 Alpha virt. eigenvalues -- 2.28630 2.29646 2.31375 2.31818 2.32515 Alpha virt. eigenvalues -- 2.33994 2.34479 2.35986 2.36558 2.37364 Alpha virt. eigenvalues -- 2.38894 2.39495 2.40289 2.41816 2.42262 Alpha virt. eigenvalues -- 2.43802 2.44866 2.45856 2.47850 2.49253 Alpha virt. eigenvalues -- 2.49462 2.51380 2.52438 2.53529 2.54365 Alpha virt. eigenvalues -- 2.54918 2.57124 2.57830 2.59027 2.59593 Alpha virt. eigenvalues -- 2.61619 2.61802 2.63143 2.64249 2.64279 Alpha virt. eigenvalues -- 2.66283 2.67110 2.67646 2.68239 2.68492 Alpha virt. eigenvalues -- 2.69203 2.70271 2.71050 2.72019 2.72260 Alpha virt. eigenvalues -- 2.72810 2.73180 2.74366 2.74703 2.74827 Alpha virt. eigenvalues -- 2.76230 2.76612 2.76977 2.77643 2.78182 Alpha virt. eigenvalues -- 2.78698 2.79375 2.79766 2.80555 2.80730 Alpha virt. eigenvalues -- 2.81422 2.82401 2.83349 2.83789 2.84064 Alpha virt. eigenvalues -- 2.85138 2.85549 2.85962 2.86306 2.87022 Alpha virt. eigenvalues -- 2.87491 2.88347 2.88692 2.90113 2.91005 Alpha virt. eigenvalues -- 2.91225 2.92513 2.93543 2.94039 2.95018 Alpha virt. eigenvalues -- 2.95136 2.95679 2.96493 2.96876 2.97415 Alpha virt. eigenvalues -- 2.98139 2.98343 2.98996 2.99765 3.00566 Alpha virt. eigenvalues -- 3.00886 3.01850 3.02456 3.02905 3.03158 Alpha virt. eigenvalues -- 3.03285 3.03983 3.04780 3.04945 3.05194 Alpha virt. eigenvalues -- 3.05997 3.06532 3.06898 3.07409 3.08223 Alpha virt. eigenvalues -- 3.08618 3.09132 3.10699 3.11399 3.11641 Alpha virt. eigenvalues -- 3.12823 3.12962 3.13173 3.14005 3.14181 Alpha virt. eigenvalues -- 3.14478 3.15514 3.16088 3.16564 3.17308 Alpha virt. eigenvalues -- 3.18240 3.18519 3.19131 3.19962 3.20104 Alpha virt. eigenvalues -- 3.20744 3.21115 3.22306 3.22485 3.22760 Alpha virt. eigenvalues -- 3.23271 3.24095 3.25627 3.25928 3.25966 Alpha virt. eigenvalues -- 3.26460 3.27268 3.28154 3.28681 3.28832 Alpha virt. eigenvalues -- 3.29618 3.29980 3.30496 3.30718 3.31341 Alpha virt. eigenvalues -- 3.32225 3.33670 3.34321 3.34526 3.35424 Alpha virt. eigenvalues -- 3.36025 3.36135 3.37249 3.37694 3.38225 Alpha virt. eigenvalues -- 3.38748 3.38989 3.39759 3.40442 3.40698 Alpha virt. eigenvalues -- 3.41999 3.42503 3.43829 3.44201 3.45041 Alpha virt. eigenvalues -- 3.45523 3.45819 3.46520 3.46900 3.47311 Alpha virt. eigenvalues -- 3.48094 3.48815 3.49269 3.49621 3.51089 Alpha virt. eigenvalues -- 3.51361 3.51607 3.52466 3.53384 3.53695 Alpha virt. eigenvalues -- 3.54723 3.55387 3.56054 3.56641 3.57747 Alpha virt. eigenvalues -- 3.58388 3.58563 3.58979 3.60349 3.60561 Alpha virt. eigenvalues -- 3.61684 3.62625 3.63263 3.63519 3.64407 Alpha virt. eigenvalues -- 3.65774 3.66650 3.66922 3.67882 3.68382 Alpha virt. eigenvalues -- 3.68533 3.69340 3.69590 3.70863 3.71885 Alpha virt. eigenvalues -- 3.73206 3.73829 3.74082 3.74814 3.75241 Alpha virt. eigenvalues -- 3.76318 3.77110 3.77419 3.77729 3.78867 Alpha virt. eigenvalues -- 3.79340 3.79998 3.80462 3.80896 3.81098 Alpha virt. eigenvalues -- 3.81713 3.82855 3.83495 3.84265 3.84979 Alpha virt. eigenvalues -- 3.85432 3.85556 3.86088 3.87468 3.87731 Alpha virt. eigenvalues -- 3.88277 3.88857 3.89246 3.90043 3.91122 Alpha virt. eigenvalues -- 3.91474 3.92775 3.93437 3.94493 3.95014 Alpha virt. eigenvalues -- 3.95291 3.96238 3.96352 3.97295 3.97771 Alpha virt. eigenvalues -- 3.98588 3.98937 4.00452 4.00755 4.01605 Alpha virt. eigenvalues -- 4.03154 4.03726 4.04124 4.05321 4.05912 Alpha virt. eigenvalues -- 4.07097 4.07321 4.07767 4.08183 4.09121 Alpha virt. eigenvalues -- 4.09943 4.10506 4.10716 4.11405 4.12080 Alpha virt. eigenvalues -- 4.12955 4.14626 4.15036 4.15560 4.17144 Alpha virt. eigenvalues -- 4.17606 4.18076 4.18559 4.19525 4.19950 Alpha virt. eigenvalues -- 4.20681 4.20897 4.21193 4.22229 4.22690 Alpha virt. eigenvalues -- 4.23228 4.23653 4.24296 4.24996 4.25676 Alpha virt. eigenvalues -- 4.26033 4.26806 4.27149 4.28347 4.29406 Alpha virt. eigenvalues -- 4.29840 4.30029 4.30787 4.31603 4.32206 Alpha virt. eigenvalues -- 4.32888 4.34082 4.34785 4.35889 4.36475 Alpha virt. eigenvalues -- 4.37630 4.38862 4.39740 4.40735 4.41555 Alpha virt. eigenvalues -- 4.42603 4.43739 4.44968 4.46270 4.47627 Alpha virt. eigenvalues -- 4.48632 4.50293 4.50407 4.50693 4.52032 Alpha virt. eigenvalues -- 4.52534 4.53298 4.54391 4.55226 4.55888 Alpha virt. eigenvalues -- 4.56511 4.57486 4.58945 4.60080 4.62215 Alpha virt. eigenvalues -- 4.63097 4.63577 4.65028 4.66241 4.67384 Alpha virt. eigenvalues -- 4.67539 4.68336 4.69028 4.69702 4.71060 Alpha virt. eigenvalues -- 4.71749 4.72075 4.72709 4.73592 4.73819 Alpha virt. eigenvalues -- 4.74969 4.75961 4.77078 4.77570 4.78320 Alpha virt. eigenvalues -- 4.80212 4.80518 4.81355 4.82283 4.83536 Alpha virt. eigenvalues -- 4.85166 4.86347 4.88741 4.90294 4.90961 Alpha virt. eigenvalues -- 4.92102 4.93161 4.94937 4.95748 4.96313 Alpha virt. eigenvalues -- 4.96673 4.97543 4.98972 4.99818 5.00840 Alpha virt. eigenvalues -- 5.01840 5.02533 5.03301 5.05414 5.07136 Alpha virt. eigenvalues -- 5.08631 5.11013 5.11599 5.12932 5.13456 Alpha virt. eigenvalues -- 5.14442 5.15320 5.16296 5.17738 5.18911 Alpha virt. eigenvalues -- 5.19904 5.21052 5.22469 5.23804 5.24731 Alpha virt. eigenvalues -- 5.25226 5.26473 5.26835 5.29098 5.29863 Alpha virt. eigenvalues -- 5.30964 5.31764 5.32575 5.34625 5.34764 Alpha virt. eigenvalues -- 5.36171 5.37588 5.38529 5.38867 5.40888 Alpha virt. eigenvalues -- 5.41789 5.43469 5.44743 5.45688 5.48035 Alpha virt. eigenvalues -- 5.49319 5.52037 5.52924 5.53891 5.55212 Alpha virt. eigenvalues -- 5.55468 5.55950 5.57262 5.59422 5.60070 Alpha virt. eigenvalues -- 5.62081 5.63450 5.65152 5.67143 5.68475 Alpha virt. eigenvalues -- 5.70430 5.71770 5.73150 5.74290 5.76462 Alpha virt. eigenvalues -- 5.78672 5.80494 5.85183 5.86048 5.89817 Alpha virt. eigenvalues -- 5.91268 5.94060 5.96948 5.98996 6.03901 Alpha virt. eigenvalues -- 6.05671 6.08671 6.09578 6.17368 6.25918 Alpha virt. eigenvalues -- 6.27838 6.31782 6.38238 6.39214 6.42898 Alpha virt. eigenvalues -- 6.49360 6.57087 6.67336 6.72622 6.79013 Alpha virt. eigenvalues -- 6.81685 6.83556 6.86394 6.90595 6.91127 Alpha virt. eigenvalues -- 6.93540 6.94439 7.04921 7.17731 7.28724 Alpha virt. eigenvalues -- 7.35750 7.40885 7.46592 7.47808 7.58327 Alpha virt. eigenvalues -- 8.13140 8.13537 8.16707 8.20166 8.27012 Alpha virt. eigenvalues -- 10.77947 10.82585 10.99339 22.60608 22.78947 Alpha virt. eigenvalues -- 22.97461 23.08045 23.11016 23.13845 23.16532 Alpha virt. eigenvalues -- 23.20879 23.21594 23.25933 23.27444 23.28549 Alpha virt. eigenvalues -- 23.33695 23.40256 23.48444 23.55965 24.01987 Alpha virt. eigenvalues -- 24.05680 24.88700 44.25601 44.31790 44.45521 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.390571 0.076732 0.172093 -0.243095 0.130108 0.310134 2 C 0.076732 6.082321 -0.148793 0.255634 -0.247367 0.128745 3 C 0.172093 -0.148793 5.586721 0.074986 0.237314 -0.230481 4 C -0.243095 0.255634 0.074986 5.464653 0.169427 0.146680 5 C 0.130108 -0.247367 0.237314 0.169427 5.216252 0.298719 6 C 0.310134 0.128745 -0.230481 0.146680 0.298719 5.137253 7 C -0.090254 0.184896 -0.049333 -0.006684 -0.002242 0.005484 8 O 0.033147 -0.128675 0.001861 -0.000321 0.000512 -0.000360 9 C -0.002921 0.001422 0.001205 0.000058 -0.000017 -0.000010 10 C 0.001239 0.000456 0.002978 -0.000072 0.000042 -0.000056 11 C 0.037396 0.106168 -0.085135 0.009333 -0.001768 0.000446 12 C -0.010587 -0.051825 -0.017435 -0.006612 0.001157 -0.000086 13 O 0.005178 -0.145232 0.357127 -0.078595 0.011328 -0.001988 14 H 0.444022 -0.058218 0.012900 -0.006175 0.013255 -0.040002 15 H -0.011004 0.035444 -0.101445 0.448825 -0.069833 0.022262 16 H 0.008139 -0.002794 0.009403 -0.033903 0.423998 -0.035532 17 H -0.000188 -0.000522 0.000008 0.000002 -0.000001 0.000003 18 H 0.000753 -0.002481 0.000517 -0.000049 0.000008 -0.000000 19 H -0.000781 0.002385 0.000007 0.000003 -0.000004 -0.000027 20 H -0.000889 0.001564 0.000825 0.000186 -0.000030 0.000061 21 H -0.044402 0.013082 -0.004093 0.011591 -0.040008 0.433334 22 H 0.000312 -0.003304 0.000262 -0.000006 0.000000 0.000020 23 H -0.004194 0.002417 0.000977 0.007047 -0.001373 0.000984 24 C 0.001463 -0.014547 0.014161 -0.003558 0.000915 -0.000482 25 C -0.000159 0.001998 -0.000266 0.000756 -0.000117 0.000044 26 C -0.000207 -0.003902 0.005948 0.000376 -0.000004 0.000001 27 C 0.000021 -0.000644 -0.000077 -0.000163 0.000035 -0.000008 28 H -0.000075 0.000279 0.000190 0.000656 -0.000071 0.000019 29 C 0.000006 -0.000088 -0.000297 -0.000037 0.000003 -0.000001 30 H -0.000014 -0.000217 0.000263 0.000008 0.000000 0.000000 31 C -0.000003 0.000051 0.000155 0.000018 -0.000002 0.000000 32 H 0.000000 -0.000002 -0.000002 -0.000002 0.000000 -0.000000 33 H 0.000000 0.000001 -0.000005 -0.000000 0.000000 -0.000000 34 H 0.000922 0.007137 -0.027301 -0.011403 0.003623 -0.000674 35 Cl -0.000564 0.001143 -0.002737 -0.008321 -0.005617 0.000610 36 H -0.004582 -0.072108 0.009929 0.001505 -0.000418 0.001076 37 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 40 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.090254 0.033147 -0.002921 0.001239 0.037396 -0.010587 2 C 0.184896 -0.128675 0.001422 0.000456 0.106168 -0.051825 3 C -0.049333 0.001861 0.001205 0.002978 -0.085135 -0.017435 4 C -0.006684 -0.000321 0.000058 -0.000072 0.009333 -0.006612 5 C -0.002242 0.000512 -0.000017 0.000042 -0.001768 0.001157 6 C 0.005484 -0.000360 -0.000010 -0.000056 0.000446 -0.000086 7 C 4.985385 0.331911 -0.033720 -0.044248 0.050871 0.063123 8 O 0.331911 8.033969 0.289744 -0.056368 -0.109488 0.026307 9 C -0.033720 0.289744 4.708438 0.295287 -0.074407 0.011657 10 C -0.044248 -0.056368 0.295287 4.984079 0.302211 -0.026569 11 C 0.050871 -0.109488 -0.074407 0.302211 5.549353 -0.011259 12 C 0.063123 0.026307 0.011657 -0.026569 -0.011259 5.454151 13 O 0.002500 0.000016 0.000464 0.001413 0.030356 -0.012433 14 H -0.014988 0.024115 -0.000556 0.000292 0.002855 -0.000554 15 H -0.001367 0.000008 -0.000002 -0.000009 0.000667 0.000209 16 H 0.000244 0.000001 0.000000 0.000001 -0.000013 -0.000005 17 H 0.013188 0.004779 -0.020296 0.412278 -0.037347 -0.000943 18 H 0.001861 0.006066 -0.029189 0.414767 -0.057101 0.014616 19 H 0.003374 -0.037270 0.403684 -0.017350 0.013333 -0.001574 20 H -0.020520 0.002441 0.001163 -0.030642 0.416210 -0.007966 21 H -0.000317 -0.000161 0.000001 -0.000006 -0.000029 0.000021 22 H 0.005878 -0.041083 0.427282 -0.060506 -0.030490 0.006127 23 H -0.003993 0.002161 0.000698 -0.001866 -0.046571 0.402441 24 C 0.011148 -0.000284 0.000749 0.010193 -0.020905 0.231944 25 C -0.001620 0.000036 -0.000054 0.000021 0.010207 -0.042964 26 C -0.000178 0.000152 0.000630 -0.004536 -0.027046 -0.114205 27 C 0.000416 0.000002 0.000004 0.000432 -0.002940 -0.019929 28 H -0.000137 -0.000000 0.000004 -0.000042 0.000822 -0.003101 29 C 0.000024 0.000001 -0.000007 0.000234 0.001334 0.011486 30 H 0.000029 0.000036 0.000136 -0.001157 -0.000642 -0.002183 31 C -0.000067 0.000000 -0.000000 0.000008 -0.000527 -0.004998 32 H 0.000001 0.000000 0.000000 -0.000002 0.000019 -0.000428 33 H 0.000002 -0.000000 -0.000000 -0.000001 0.000120 -0.000520 34 H -0.002055 0.000001 -0.000019 0.000008 -0.002625 0.002086 35 Cl 0.000978 -0.000000 0.000003 -0.000001 0.000036 -0.011248 36 H 0.461675 -0.038096 -0.000977 0.007329 -0.107517 0.016609 37 O 0.000000 0.000000 0.000000 0.000000 -0.000004 0.000081 38 C -0.000000 0.000000 0.000000 -0.000000 0.000002 0.000052 39 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000001 40 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000001 41 H -0.000000 -0.000000 0.000000 -0.000000 0.000001 -0.000004 13 14 15 16 17 18 1 C 0.005178 0.444022 -0.011004 0.008139 -0.000188 0.000753 2 C -0.145232 -0.058218 0.035444 -0.002794 -0.000522 -0.002481 3 C 0.357127 0.012900 -0.101445 0.009403 0.000008 0.000517 4 C -0.078595 -0.006175 0.448825 -0.033903 0.000002 -0.000049 5 C 0.011328 0.013255 -0.069833 0.423998 -0.000001 0.000008 6 C -0.001988 -0.040002 0.022262 -0.035532 0.000003 -0.000000 7 C 0.002500 -0.014988 -0.001367 0.000244 0.013188 0.001861 8 O 0.000016 0.024115 0.000008 0.000001 0.004779 0.006066 9 C 0.000464 -0.000556 -0.000002 0.000000 -0.020296 -0.029189 10 C 0.001413 0.000292 -0.000009 0.000001 0.412278 0.414767 11 C 0.030356 0.002855 0.000667 -0.000013 -0.037347 -0.057101 12 C -0.012433 -0.000554 0.000209 -0.000005 -0.000943 0.014616 13 O 7.970003 -0.000111 -0.004288 -0.000193 -0.000080 0.000058 14 H -0.000111 0.484852 -0.000045 -0.000258 -0.000022 0.000092 15 H -0.004288 -0.000045 0.536914 -0.007402 0.000000 0.000000 16 H -0.000193 -0.000258 -0.007402 0.492404 -0.000000 -0.000000 17 H -0.000080 -0.000022 0.000000 -0.000000 0.548294 -0.018518 18 H 0.000058 0.000092 0.000000 -0.000000 -0.018518 0.566445 19 H 0.000007 -0.000406 0.000000 -0.000000 0.001422 -0.011823 20 H 0.000042 -0.000048 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0.000279 -0.000088 -0.000217 3 C -0.000266 0.005948 -0.000077 0.000190 -0.000297 0.000263 4 C 0.000756 0.000376 -0.000163 0.000656 -0.000037 0.000008 5 C -0.000117 -0.000004 0.000035 -0.000071 0.000003 0.000000 6 C 0.000044 0.000001 -0.000008 0.000019 -0.000001 0.000000 7 C -0.001620 -0.000178 0.000416 -0.000137 0.000024 0.000029 8 O 0.000036 0.000152 0.000002 -0.000000 0.000001 0.000036 9 C -0.000054 0.000630 0.000004 0.000004 -0.000007 0.000136 10 C 0.000021 -0.004536 0.000432 -0.000042 0.000234 -0.001157 11 C 0.010207 -0.027046 -0.002940 0.000822 0.001334 -0.000642 12 C -0.042964 -0.114205 -0.019929 -0.003101 0.011486 -0.002183 13 O 0.000442 0.002354 0.000534 -0.000747 0.000537 -0.000211 14 H -0.000003 -0.000002 0.000000 -0.000001 0.000000 -0.000000 15 H 0.000467 -0.000071 -0.000146 0.000071 -0.000008 -0.000001 16 H -0.000002 0.000000 0.000000 -0.000001 0.000000 0.000000 17 H 0.000176 -0.000285 0.000042 -0.000004 -0.000056 0.000434 18 H -0.000099 0.001098 -0.000019 0.000016 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Cl -0.031047 0.009008 0.029165 0.002881 0.000473 0.000201 36 H 0.000055 0.000465 -0.000002 0.000001 -0.000003 0.000099 37 O 0.001694 0.014078 -0.051614 -0.000137 -0.085152 -0.000072 38 C -0.000364 -0.005621 0.001434 0.000022 -0.008070 -0.000098 39 H 0.000110 0.000522 -0.001080 0.000000 -0.001005 0.000002 40 H -0.000536 -0.002737 0.003185 -0.000003 0.005344 -0.000030 41 H 0.000010 -0.001507 0.001196 -0.000001 0.003960 0.000008 31 32 33 34 35 36 1 C -0.000003 0.000000 0.000000 0.000922 -0.000564 -0.004582 2 C 0.000051 -0.000002 0.000001 0.007137 0.001143 -0.072108 3 C 0.000155 -0.000002 -0.000005 -0.027301 -0.002737 0.009929 4 C 0.000018 -0.000002 -0.000000 -0.011403 -0.008321 0.001505 5 C -0.000002 0.000000 0.000000 0.003623 -0.005617 -0.000418 6 C 0.000000 -0.000000 -0.000000 -0.000674 0.000610 0.001076 7 C -0.000067 0.000001 0.000002 -0.002055 0.000978 0.461675 8 O 0.000000 0.000000 -0.000000 0.000001 -0.000000 -0.038096 9 C -0.000000 0.000000 -0.000000 -0.000019 0.000003 -0.000977 10 C 0.000008 -0.000002 -0.000001 0.000008 -0.000001 0.007329 11 C -0.000527 0.000019 0.000120 -0.002625 0.000036 -0.107517 12 C -0.004998 -0.000428 -0.000520 0.002086 -0.011248 0.016609 13 O 0.000103 -0.000001 -0.000004 0.308278 -0.058895 0.001707 14 H -0.000000 0.000000 0.000000 0.000034 -0.000002 0.001146 15 H 0.000015 -0.000002 -0.000000 0.000175 0.041101 0.000078 16 H -0.000000 0.000000 0.000000 -0.000040 -0.000167 -0.000002 17 H -0.000036 0.000001 0.000006 0.000004 -0.000000 -0.000015 18 H 0.000018 -0.000002 -0.000001 -0.000001 0.000001 0.000456 19 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.001561 20 H 0.000051 -0.000000 -0.000003 -0.000181 0.000013 -0.005991 21 H 0.000000 -0.000000 -0.000000 -0.000007 0.000003 0.000012 22 H 0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.009110 23 H 0.000740 -0.000076 -0.000000 -0.000800 -0.000606 0.000919 24 C -0.137584 0.012530 0.008860 0.000393 0.013877 0.000345 25 C 0.078007 -0.032521 -0.000359 0.001534 -0.031047 0.000055 26 C 0.173344 -0.006507 -0.027991 0.001112 0.009008 0.000465 27 C 0.266429 0.436360 0.004339 0.000144 0.029165 -0.000002 28 H 0.012484 -0.006556 0.000020 -0.000238 0.002881 0.000001 29 C 0.146972 0.017738 0.435606 -0.000251 0.000473 -0.000003 30 H 0.001075 0.000058 -0.002526 0.000188 0.000201 0.000099 31 C 4.945194 -0.069855 -0.040369 0.000082 -0.006807 0.000003 32 H -0.069855 0.488538 -0.000002 0.000006 0.000569 0.000000 33 H -0.040369 -0.000002 0.473723 -0.000003 0.000005 -0.000000 34 H 0.000082 0.000006 -0.000003 0.384176 0.096141 0.000001 35 Cl -0.006807 0.000569 0.000005 0.096141 17.740900 0.000000 36 H 0.000003 0.000000 -0.000000 0.000001 0.000000 0.614903 37 O 0.402394 0.010758 -0.008257 -0.000000 -0.000026 0.000000 38 C -0.057984 -0.000430 0.003428 -0.000000 -0.000024 0.000000 39 H 0.003380 -0.000219 -0.000535 -0.000000 0.000000 0.000000 40 H -0.008948 0.000182 0.001757 0.000000 0.000001 0.000000 41 H -0.007392 0.000118 0.001163 -0.000000 0.000001 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 4 C 0.000000 0.000000 0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000002 -0.000000 -0.000000 0.000001 12 C 0.000081 0.000052 -0.000001 0.000001 -0.000004 13 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H 0.000000 0.000001 0.000000 0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.001990 0.000894 -0.000076 0.000445 0.000079 25 C 0.001694 -0.000364 0.000110 -0.000536 0.000010 26 C 0.014078 -0.005621 0.000522 -0.002737 -0.001507 27 C -0.051614 0.001434 -0.001080 0.003185 0.001196 28 H -0.000137 0.000022 0.000000 -0.000003 -0.000001 29 C -0.085152 -0.008070 -0.001005 0.005344 0.003960 30 H -0.000072 -0.000098 0.000002 -0.000030 0.000008 31 C 0.402394 -0.057984 0.003380 -0.008948 -0.007392 32 H 0.010758 -0.000430 -0.000219 0.000182 0.000118 33 H -0.008257 0.003428 -0.000535 0.001757 0.001163 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000026 -0.000024 0.000000 0.000001 0.000001 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.830903 0.233725 -0.027457 -0.038080 -0.037281 38 C 0.233725 4.761666 0.404282 0.408786 0.410482 39 H -0.027457 0.404282 0.520420 -0.019147 -0.019016 40 H -0.038080 0.408786 -0.019147 0.547784 -0.033516 41 H -0.037281 0.410482 -0.019016 -0.033516 0.544038 Mulliken charges: 1 1 C -0.198318 2 C -0.021158 3 C 0.177571 4 C -0.192749 5 C -0.137827 6 C -0.176167 7 C 0.148735 8 O -0.345160 9 C 0.019547 10 C -0.189835 11 C 0.084074 12 C 0.105364 13 O -0.365446 14 H 0.142123 15 H 0.110418 16 H 0.149916 17 H 0.105187 18 H 0.101968 19 H 0.101791 20 H 0.085951 21 H 0.145766 22 H 0.084903 23 H 0.188024 24 C -0.000398 25 C -0.079756 26 C -0.154987 27 C -0.187904 28 H 0.147407 29 C -0.161405 30 H 0.157436 31 C 0.304049 32 H 0.149729 33 H 0.151549 34 H 0.239554 35 Cl -0.811048 36 H 0.103849 37 O -0.243563 38 C -0.152184 39 H 0.139821 40 H 0.135513 41 H 0.137660 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.056195 2 C -0.021158 3 C 0.177571 4 C -0.082331 5 C 0.012089 6 C -0.030401 7 C 0.252584 8 O -0.345160 9 C 0.206241 10 C 0.017320 11 C 0.170025 12 C 0.293388 13 O -0.125891 24 C -0.000398 25 C 0.067651 26 C 0.002448 27 C -0.038175 29 C -0.009856 31 C 0.304049 35 Cl -0.811048 37 O -0.243563 38 C 0.260811 Electronic spatial extent (au): = 8737.9839 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.0171 Y= 15.4996 Z= 1.7407 Tot= 16.7175 Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.2288 YY= -171.2576 ZZ= -133.1878 XY= -15.1265 XZ= 8.3232 YZ= -12.7197 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 35.9959 YY= -37.0329 ZZ= 1.0370 XY= -15.1265 XZ= 8.3232 YZ= -12.7197 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -311.6970 YYY= 376.8072 ZZZ= 13.1041 XYY= 52.4410 XXY= 69.7627 XXZ= -25.5571 XZZ= -27.5864 YZZ= 70.1407 YYZ= 35.3156 XYZ= 11.2174 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6202.9089 YYYY= -3733.5364 ZZZZ= -528.9798 XXXY= -149.3153 XXXZ= 385.5504 YYYX= -136.9146 YYYZ= -115.6530 ZZZX= -18.1333 ZZZY= -32.1734 XXYY= -1857.0054 XXZZ= -1401.2003 YYZZ= -641.5662 XXYZ= -64.2397 YYXZ= 5.2238 ZZXY= 40.6216 N-N= 1.906664752822D+03 E-N=-7.058978745330D+03 KE= 1.378345877429D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 586.223 15.134 362.729 17.888 -28.663 286.541 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53916 LenP2D= 109308. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090929 0.000025226 0.000097964 2 6 -0.000015827 -0.000016040 0.000011233 3 6 0.000023987 -0.000015283 -0.000048649 4 6 0.000039968 -0.000025006 -0.000035359 5 6 -0.000023909 0.000025718 0.000046701 6 6 -0.000067014 0.000014061 0.000133694 7 6 -0.000024888 -0.000020477 -0.000067104 8 8 -0.000013512 -0.000033752 -0.000196307 9 6 0.000038313 0.000011963 -0.000107517 10 6 0.000102997 0.000021518 0.000019817 11 6 0.000005596 0.000050459 0.000022776 12 6 0.000018867 0.000021053 0.000042291 13 8 0.000058777 -0.000046913 -0.000135860 14 1 -0.000118302 0.000026806 0.000161036 15 1 0.000075368 -0.000024763 -0.000101704 16 1 -0.000004390 0.000017752 0.000062256 17 1 0.000101483 0.000022753 0.000104266 18 1 0.000188423 0.000015540 -0.000018677 19 1 0.000108077 -0.000005978 -0.000186897 20 1 -0.000025596 0.000064379 0.000046162 21 1 -0.000111314 0.000052403 0.000203688 22 1 -0.000039430 -0.000018814 -0.000088043 23 1 -0.000015725 0.000007058 -0.000022978 24 6 -0.000042369 0.000037992 0.000034732 25 6 0.000011512 -0.000024208 -0.000027601 26 6 -0.000016123 0.000096033 0.000070630 27 6 0.000001471 -0.000063581 -0.000032386 28 1 0.000010371 -0.000069080 -0.000053349 29 6 -0.000032076 0.000061253 0.000066775 30 1 -0.000046180 0.000154056 0.000122807 31 6 0.000006791 -0.000008998 -0.000002832 32 1 0.000024382 -0.000116078 -0.000083114 33 1 -0.000027833 0.000108393 0.000092985 34 1 0.000039143 -0.000049497 -0.000130399 35 17 -0.000000521 -0.000030124 -0.000025358 36 1 -0.000106260 -0.000118226 -0.000018865 37 8 0.000010424 -0.000047837 -0.000024148 38 6 -0.000011700 -0.000024411 0.000007381 39 1 0.000006820 -0.000071767 -0.000008495 40 1 -0.000041020 -0.000036713 0.000069042 41 1 0.000002147 0.000033133 -0.000000594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203688 RMS 0.000068867 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 40 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 1.19810 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.227409 -0.408280 0.256401 2 6 0 2.943833 -0.319839 -0.275577 3 6 0 2.208512 -1.498551 -0.442478 4 6 0 2.731038 -2.732281 -0.061416 5 6 0 4.016160 -2.796749 0.459561 6 6 0 4.767920 -1.637049 0.617801 7 6 0 2.364451 0.990004 -0.741574 8 8 0 3.135202 2.067935 -0.219432 9 6 0 2.284506 3.195550 -0.050225 10 6 0 0.975409 2.610520 0.458335 11 6 0 0.861540 1.316058 -0.394766 12 6 0 0.104329 0.314443 0.360791 13 8 0 0.960271 -1.365779 -0.964388 14 1 0 4.802785 0.496471 0.381139 15 1 0 2.126504 -3.619910 -0.182157 16 1 0 4.428502 -3.755969 0.742111 17 1 0 0.114998 3.258329 0.311826 18 1 0 1.057980 2.371325 1.518194 19 1 0 2.761320 3.872293 0.654964 20 1 0 0.351586 1.558761 -1.322024 21 1 0 5.770640 -1.687887 1.018908 22 1 0 2.135244 3.714288 -1.003348 23 1 0 0.632563 -0.164829 1.176524 24 6 0 -1.274805 0.125760 0.321664 25 6 0 -1.886981 -0.673776 1.326351 26 6 0 -2.104179 0.691832 -0.679546 27 6 0 -3.239029 -0.857521 1.354309 28 1 0 -1.263150 -1.126940 2.083421 29 6 0 -3.458370 0.490766 -0.676199 30 1 0 -1.667365 1.281048 -1.471299 31 6 0 -4.043107 -0.279814 0.351197 32 1 0 -3.715446 -1.448899 2.122039 33 1 0 -4.066509 0.920128 -1.455409 34 1 0 0.392235 -2.189092 -0.822257 35 17 0 -0.821547 -3.666827 -0.537935 36 1 0 2.418204 1.012887 -1.836510 37 8 0 -5.344498 -0.515948 0.446968 38 6 0 -6.245552 0.022757 -0.534956 39 1 0 -7.234213 -0.293276 -0.222214 40 1 0 -6.189325 1.109969 -0.548680 41 1 0 -6.019064 -0.381908 -1.520114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392260 0.000000 3 C 2.398555 1.399256 0.000000 4 C 2.782285 2.431260 1.392958 0.000000 5 C 2.406384 2.797391 2.401371 1.388204 0.000000 6 C 1.390193 2.420838 2.773796 2.410344 1.391074 7 C 2.534120 1.506162 2.511311 3.801632 4.302368 8 O 2.747903 2.396088 3.691656 4.819792 4.990217 9 C 4.105664 3.583776 4.711074 5.944636 6.258286 10 C 4.441783 3.605596 4.383660 5.647822 6.203606 11 C 3.837503 2.650718 3.120678 4.471598 5.253254 12 C 4.187243 2.978265 2.891327 4.044797 4.999169 13 O 3.616811 2.345842 1.359457 2.412116 3.662481 14 H 1.079440 2.133855 3.374716 3.861712 3.386772 15 H 3.862732 3.401062 2.138844 1.080706 2.158748 16 H 3.388713 3.879036 3.380465 2.138919 1.081649 17 H 5.509902 4.598982 5.251636 6.547548 7.204503 18 H 4.400410 3.743851 4.488196 5.598311 6.048184 19 H 4.542199 4.298045 5.509623 6.643381 6.788883 20 H 4.624140 3.368075 3.683603 5.065961 5.964362 21 H 2.144848 3.396775 3.854900 3.390728 2.149568 22 H 4.791626 4.178234 5.243437 6.542206 6.933365 23 H 3.718711 2.733971 2.623661 3.539478 4.346236 24 C 5.528454 4.283942 3.918647 4.935780 6.046022 25 C 6.212974 5.101785 4.536747 5.243037 6.332883 26 C 6.494247 5.164213 4.842859 5.957009 7.136267 27 C 7.560087 6.416652 5.771921 6.415661 7.562999 28 H 5.831012 4.890295 4.309373 4.809468 5.770294 29 C 7.794178 6.465739 6.010454 7.005338 8.244168 30 H 6.370803 5.025509 4.879248 6.118867 7.256659 31 C 8.272056 7.015111 6.418565 7.216224 8.443843 32 H 8.225110 7.167241 6.455424 6.926161 8.022360 33 H 8.572283 7.216261 6.800877 7.841553 9.100100 34 H 4.363869 3.209926 1.979884 2.518717 3.891675 35 Cl 6.061440 5.044725 3.727169 3.704228 5.015520 36 H 3.110179 2.118715 2.880037 4.156333 4.726386 37 O 9.574409 8.322077 7.668415 8.389570 9.634528 38 C 10.511658 9.199427 8.590351 9.401790 10.688378 39 H 11.472187 10.178221 9.521884 10.260645 11.545696 40 H 10.557537 9.248433 8.794278 9.724875 10.974102 41 H 10.399370 9.049102 8.372646 9.176946 10.509819 6 7 8 9 10 6 C 0.000000 7 C 3.811295 0.000000 8 O 4.134445 1.424298 0.000000 9 C 5.474268 2.312744 1.422614 0.000000 10 C 5.696526 2.448528 2.327762 1.521390 0.000000 11 C 5.000593 1.576492 2.401166 2.382442 1.554471 12 C 5.061961 2.603793 3.549307 3.636328 2.457695 13 O 4.132203 2.751560 4.132273 4.836839 4.223189 14 H 2.146888 2.729383 2.368759 3.716562 4.373096 15 H 3.398345 4.649825 5.776715 6.818567 6.368163 16 H 2.149531 5.383854 6.042768 7.317659 7.248211 17 H 6.760771 3.363776 3.289514 2.200406 1.086935 18 H 5.535470 2.953212 2.725113 2.154913 1.089648 19 H 5.863504 3.227292 2.039624 1.087486 2.195499 20 H 5.786201 2.170721 3.037019 2.834207 2.159868 21 H 1.081165 4.676807 4.752391 6.094598 6.464115 22 H 6.180284 2.746413 2.079643 1.095359 2.167957 23 H 4.425018 2.830578 3.632786 3.940301 2.887196 24 C 6.301564 3.888647 4.849019 4.714934 3.355022 25 C 6.761483 5.011900 5.926951 5.853883 4.442221 26 C 7.371061 4.478996 5.436587 5.091680 3.802630 27 C 8.078449 6.261394 7.187891 6.993535 5.530964 28 H 6.227524 5.061771 5.903885 5.985167 4.649801 29 C 8.594992 5.844549 6.794946 6.378740 5.043701 30 H 7.368346 4.107644 5.025038 4.615415 3.532030 31 C 8.918932 6.622943 7.574012 7.230351 5.792323 32 H 8.617751 7.149382 8.048726 7.892342 6.422687 33 H 9.427857 6.470834 7.396603 6.891116 5.651617 34 H 4.639520 3.742031 5.099956 5.759435 5.001628 35 Cl 6.057876 5.646072 6.974583 7.548354 6.605050 36 H 4.308940 1.096493 2.059649 2.823598 3.146490 37 O 10.175807 7.944081 8.889649 8.498478 7.050969 38 C 11.197338 8.666626 9.606292 9.113916 7.734689 39 H 12.106302 9.697984 10.634853 10.139404 8.734591 40 H 11.356408 8.556791 9.379387 8.740934 7.389123 41 H 11.068201 8.530626 9.565254 9.160133 7.860759 11 12 13 14 15 11 C 0.000000 12 C 1.465423 0.000000 13 O 2.743440 2.304752 0.000000 14 H 4.099654 4.702024 4.476978 0.000000 15 H 5.099913 4.456806 2.655765 4.942101 0.000000 16 H 6.304059 5.950809 4.544642 4.284114 2.484346 17 H 2.197502 2.944313 4.870892 5.441324 7.183338 18 H 2.193535 2.545544 4.487617 4.339532 6.318848 19 H 3.353422 4.450217 5.770917 3.954584 7.565505 20 H 1.085709 2.107446 3.008544 4.882867 5.591803 21 H 5.926333 6.045620 5.213144 2.472834 4.295928 22 H 2.782840 4.188607 5.214323 4.403059 7.380033 23 H 2.171269 1.083584 2.476525 4.296592 4.001931 24 C 2.548343 1.392531 2.978956 6.089175 5.084563 25 C 3.804740 2.423675 3.719300 6.856812 5.202246 26 C 3.044051 2.470270 3.702128 6.990663 6.061121 27 C 4.959675 3.679487 4.823774 8.212863 6.227397 28 H 4.077248 2.629646 3.780183 6.506057 4.778859 29 C 4.407032 3.714736 4.801479 8.328546 6.952162 30 H 2.748729 2.725762 3.763924 6.775686 6.330459 31 C 5.211413 4.189804 5.286196 8.879938 7.035965 32 H 5.910000 4.560927 5.603148 8.909290 6.644621 33 H 5.056421 4.589262 5.543915 9.067346 7.783735 34 H 3.562172 2.783915 1.010302 5.302203 2.337661 35 Cl 5.261408 4.185149 2.941353 7.057680 2.969812 36 H 2.143301 3.266491 2.923049 3.297101 4.927958 37 O 6.525310 5.512413 6.516460 10.197876 8.114571 38 C 7.225167 6.419380 7.350940 11.096368 9.137003 39 H 8.255965 7.386706 8.297629 12.077957 9.934341 40 H 7.055555 6.408595 7.577524 11.048413 9.573877 41 H 7.175807 6.443497 7.070215 11.022645 8.867078 16 17 18 19 20 16 H 0.000000 17 H 8.245717 0.000000 18 H 7.036083 1.769552 0.000000 19 H 7.808808 2.738196 2.428876 0.000000 20 H 7.009154 2.369382 3.037448 3.881717 0.000000 21 H 2.480911 7.546609 6.239844 6.332777 6.736974 22 H 8.006897 2.453359 3.053231 1.779588 2.815899 23 H 5.243487 3.568416 2.594186 4.593690 3.048352 24 C 6.911751 3.427046 3.451975 5.517056 2.720359 25 C 7.051707 4.527542 4.240547 6.536376 4.124232 26 C 8.029942 3.534752 4.201191 5.964003 2.682373 27 C 8.219904 5.410775 5.377415 7.672315 5.088585 28 H 6.411381 4.926299 4.236152 6.574890 4.627895 29 C 9.069129 4.626506 5.361835 7.203559 4.009173 30 H 8.211596 3.204059 4.189663 5.554169 2.043422 31 C 9.165403 5.459839 5.866132 7.976998 5.049094 32 H 8.576168 6.333022 6.143642 8.509753 6.119505 33 H 9.942846 5.106399 6.099892 7.732284 4.466006 34 H 4.603673 5.571123 5.168978 6.673466 3.781246 35 Cl 5.404579 7.039674 6.649780 8.431980 5.412745 36 H 5.782090 3.868089 3.866471 3.808067 2.198541 37 O 10.300309 6.638489 7.104618 9.219773 6.314992 38 C 11.394959 7.186276 7.941837 9.867046 6.819166 39 H 12.204060 8.179854 8.881981 10.864258 7.885682 40 H 11.750819 6.715684 7.641101 9.444218 6.601742 41 H 11.209531 7.364377 8.179007 9.996216 6.662628 21 22 23 24 25 21 H 0.000000 22 H 6.818292 0.000000 23 H 5.361379 4.696535 0.000000 24 C 7.308471 5.124609 2.110279 0.000000 25 C 7.730595 6.392252 2.574796 1.422467 0.000000 26 C 8.400035 5.216588 3.415937 1.417999 2.436326 27 C 9.054067 7.439273 3.937087 2.427215 1.364763 28 H 7.135968 6.671934 2.311243 2.161754 1.080592 29 C 9.632992 6.464258 4.538515 2.428357 2.799219 30 H 8.386872 4.538664 3.793573 2.168758 3.420002 31 C 9.936706 7.480618 4.749344 2.798009 2.398960 32 H 9.553002 8.405779 4.631200 3.417255 2.139444 33 H 10.473466 6.817142 5.494132 3.403325 3.876733 34 H 5.706868 6.157984 2.854912 3.073454 3.479587 35 Cl 7.056691 7.964928 4.161465 3.915108 3.683622 36 H 5.165890 2.841090 3.695118 4.368412 5.602065 37 O 11.191374 8.714634 6.031650 4.121880 3.571085 38 C 12.236407 9.169762 7.090333 5.045071 4.790278 39 H 13.138171 10.220444 7.991191 5.998829 5.579940 40 H 12.382491 8.734280 7.151196 5.087109 5.020722 41 H 12.130512 9.139945 7.180746 5.114476 5.026098 26 27 28 29 30 26 C 0.000000 27 C 2.797311 0.000000 28 H 3.413100 2.123274 0.000000 29 C 1.369040 2.447233 3.879622 0.000000 30 H 1.079284 3.876553 4.312520 2.112920 0.000000 31 C 2.401243 1.409440 3.383250 1.411118 3.376674 32 H 3.876570 1.079866 2.473642 3.414458 4.955737 33 H 2.122456 3.426262 4.957079 1.077661 2.426192 34 H 3.814731 4.438085 3.508765 4.693627 4.087185 35 Cl 4.545669 4.161372 3.676622 4.925194 5.105688 36 H 4.679058 6.758996 5.787666 6.012741 4.110615 37 O 3.636954 2.317961 4.439448 2.415048 4.519984 38 C 4.197563 3.658332 5.744740 2.829729 4.839404 39 H 5.243743 4.331893 6.454808 3.883017 5.918489 40 H 4.108574 4.024504 6.016554 2.803175 4.618292 41 H 4.145575 4.027048 6.013257 2.833885 4.658872 31 32 33 34 35 31 C 0.000000 32 H 2.147092 0.000000 33 H 2.168925 4.305075 0.000000 34 H 4.969365 5.107818 5.472525 0.000000 35 Cl 4.758242 4.513239 5.693127 1.933340 0.000000 36 H 6.943030 7.704035 6.496564 3.922490 5.837979 37 O 1.326104 2.515964 2.704553 6.109047 5.599568 38 C 2.393237 3.953079 2.529968 7.002502 6.559945 39 H 3.242244 4.383231 3.609359 7.881426 7.252780 40 H 2.710633 4.449789 2.316149 7.367196 7.185468 41 H 2.723350 4.439641 2.347755 6.697587 6.226520 36 37 38 39 40 36 H 0.000000 37 O 8.234752 0.000000 38 C 8.816749 1.437455 0.000000 39 H 9.873255 2.017030 1.084037 0.000000 40 H 8.703878 2.085342 1.088751 1.779738 0.000000 41 H 8.557630 2.083847 1.088847 1.780166 1.788399 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4030896 0.1584445 0.1214575 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1906.3729521253 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1906.2816187827 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53917 LenP2D= 109302. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.15D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000084 -0.000434 -0.001540 Rot= 1.000000 0.000111 -0.000037 -0.000008 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 27126147. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 2992. Iteration 1 A*A^-1 deviation from orthogonality is 6.63D-15 for 2976 2000. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 2992. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 3003 2953. Error on total polarization charges = 0.01955 SCF Done: E(RB3LYP) = -1383.68511798 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.51181945D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41922 -19.20044 -19.16043 -19.14479 -10.28589 Alpha occ. eigenvalues -- -10.26187 -10.24772 -10.24041 -10.23863 -10.22794 Alpha occ. eigenvalues -- -10.22016 -10.21678 -10.21422 -10.21178 -10.20570 Alpha occ. eigenvalues -- -10.20036 -10.19438 -10.18815 -10.17977 -10.17901 Alpha occ. eigenvalues -- -10.17572 -10.17336 -9.35210 -7.10848 -7.10768 Alpha occ. eigenvalues -- -7.10761 -1.11268 -1.06538 -1.05884 -0.90173 Alpha occ. eigenvalues -- -0.86346 -0.85015 -0.79868 -0.79209 -0.79048 Alpha occ. eigenvalues -- -0.75018 -0.74597 -0.72861 -0.71218 -0.68841 Alpha occ. eigenvalues -- -0.65410 -0.64070 -0.62796 -0.61266 -0.60868 Alpha occ. eigenvalues -- -0.57812 -0.56786 -0.54985 -0.54133 -0.52506 Alpha occ. eigenvalues -- -0.50803 -0.49904 -0.49720 -0.49413 -0.47757 Alpha occ. eigenvalues -- -0.47320 -0.46549 -0.46280 -0.45090 -0.44260 Alpha occ. eigenvalues -- -0.43547 -0.43123 -0.42125 -0.41864 -0.41474 Alpha occ. eigenvalues -- -0.40620 -0.39341 -0.38815 -0.37858 -0.37038 Alpha occ. eigenvalues -- -0.36649 -0.36173 -0.35514 -0.34921 -0.34381 Alpha occ. eigenvalues -- -0.33756 -0.29725 -0.28305 -0.27457 -0.26087 Alpha occ. eigenvalues -- -0.25764 -0.25207 -0.25092 -0.23485 Alpha virt. eigenvalues -- -0.12552 -0.04032 -0.02135 -0.00637 -0.00060 Alpha virt. eigenvalues -- 0.02989 0.04225 0.04566 0.05275 0.05924 Alpha virt. eigenvalues -- 0.06227 0.07185 0.07513 0.08616 0.09074 Alpha virt. eigenvalues -- 0.09305 0.09701 0.09889 0.10517 0.11121 Alpha virt. eigenvalues -- 0.11533 0.11962 0.12238 0.12494 0.12537 Alpha virt. eigenvalues -- 0.13392 0.13739 0.14253 0.14609 0.15221 Alpha virt. eigenvalues -- 0.15791 0.16726 0.17349 0.17554 0.18241 Alpha virt. eigenvalues -- 0.18918 0.19262 0.19565 0.19885 0.20572 Alpha virt. eigenvalues -- 0.20956 0.21358 0.21942 0.22032 0.22385 Alpha virt. eigenvalues -- 0.22750 0.23089 0.23715 0.24445 0.24495 Alpha virt. eigenvalues -- 0.25067 0.25471 0.25667 0.27058 0.27151 Alpha virt. eigenvalues -- 0.27956 0.28174 0.28839 0.29110 0.30010 Alpha virt. eigenvalues -- 0.30265 0.31048 0.31155 0.31721 0.32239 Alpha virt. eigenvalues -- 0.32511 0.32909 0.33284 0.33437 0.33940 Alpha virt. eigenvalues -- 0.34881 0.34951 0.35615 0.36021 0.36409 Alpha virt. eigenvalues -- 0.36543 0.36928 0.37173 0.37758 0.38080 Alpha virt. eigenvalues -- 0.38179 0.38857 0.39141 0.39660 0.39776 Alpha virt. eigenvalues -- 0.40624 0.40928 0.41051 0.41523 0.41760 Alpha virt. eigenvalues -- 0.42006 0.42322 0.42461 0.43259 0.43536 Alpha virt. eigenvalues -- 0.43838 0.43990 0.44105 0.44541 0.44743 Alpha virt. eigenvalues -- 0.45443 0.45851 0.46088 0.46426 0.46624 Alpha virt. eigenvalues -- 0.46819 0.47469 0.47968 0.48819 0.49240 Alpha virt. eigenvalues -- 0.49595 0.50049 0.50250 0.50603 0.51181 Alpha virt. eigenvalues -- 0.51629 0.52023 0.52560 0.52799 0.53359 Alpha virt. eigenvalues -- 0.54431 0.54733 0.56799 0.57411 0.58146 Alpha virt. eigenvalues -- 0.58735 0.58932 0.59625 0.60284 0.60828 Alpha virt. eigenvalues -- 0.61334 0.61672 0.61894 0.62335 0.63281 Alpha virt. eigenvalues -- 0.63739 0.64026 0.64972 0.65569 0.65869 Alpha virt. eigenvalues -- 0.66506 0.67080 0.67571 0.67697 0.68468 Alpha virt. eigenvalues -- 0.68534 0.69458 0.70432 0.71024 0.71565 Alpha virt. eigenvalues -- 0.71902 0.72447 0.73002 0.73193 0.74492 Alpha virt. eigenvalues -- 0.74633 0.74687 0.75593 0.76373 0.76968 Alpha virt. eigenvalues -- 0.77368 0.78163 0.78666 0.79730 0.79802 Alpha virt. eigenvalues -- 0.80461 0.81417 0.81967 0.82352 0.82762 Alpha virt. eigenvalues -- 0.83790 0.84144 0.84906 0.85273 0.85868 Alpha virt. eigenvalues -- 0.86474 0.86901 0.87640 0.88122 0.88754 Alpha virt. eigenvalues -- 0.88886 0.90111 0.91168 0.91495 0.92414 Alpha virt. eigenvalues -- 0.93091 0.93712 0.94040 0.94494 0.94886 Alpha virt. eigenvalues -- 0.95754 0.96009 0.96663 0.97469 0.97858 Alpha virt. eigenvalues -- 0.98212 0.98462 0.99288 0.99804 1.00347 Alpha virt. eigenvalues -- 1.01062 1.01198 1.02166 1.02719 1.03543 Alpha virt. eigenvalues -- 1.03963 1.04675 1.05165 1.05283 1.05807 Alpha virt. eigenvalues -- 1.07066 1.07191 1.07987 1.08985 1.09434 Alpha virt. eigenvalues -- 1.09753 1.10398 1.11960 1.13128 1.13745 Alpha virt. eigenvalues -- 1.13933 1.14660 1.15447 1.15726 1.15864 Alpha virt. eigenvalues -- 1.17230 1.17447 1.17931 1.18244 1.19226 Alpha virt. eigenvalues -- 1.20685 1.21194 1.21771 1.22098 1.22678 Alpha virt. eigenvalues -- 1.22973 1.23604 1.23864 1.24954 1.25199 Alpha virt. eigenvalues -- 1.25406 1.26810 1.28191 1.28523 1.29470 Alpha virt. eigenvalues -- 1.29550 1.29943 1.30103 1.31311 1.31396 Alpha virt. eigenvalues -- 1.32087 1.32719 1.33142 1.34284 1.34590 Alpha virt. eigenvalues -- 1.35407 1.35589 1.35770 1.36701 1.37249 Alpha virt. eigenvalues -- 1.37974 1.38350 1.39148 1.39801 1.40039 Alpha virt. eigenvalues -- 1.40504 1.41316 1.41519 1.41806 1.42142 Alpha virt. eigenvalues -- 1.43713 1.43863 1.44568 1.45449 1.45810 Alpha virt. eigenvalues -- 1.46647 1.47304 1.48003 1.48071 1.48794 Alpha virt. eigenvalues -- 1.49360 1.49926 1.50920 1.51318 1.51779 Alpha virt. eigenvalues -- 1.52761 1.53098 1.53364 1.54598 1.55260 Alpha virt. eigenvalues -- 1.55673 1.56117 1.57282 1.57542 1.58125 Alpha virt. eigenvalues -- 1.58753 1.58812 1.59861 1.60787 1.62135 Alpha virt. eigenvalues -- 1.62246 1.63535 1.64350 1.64621 1.66168 Alpha virt. eigenvalues -- 1.66312 1.67066 1.67171 1.68058 1.68908 Alpha virt. eigenvalues -- 1.70065 1.70200 1.70933 1.72100 1.73112 Alpha virt. eigenvalues -- 1.74626 1.74950 1.75951 1.76414 1.78422 Alpha virt. eigenvalues -- 1.79283 1.79938 1.81562 1.82041 1.83242 Alpha virt. eigenvalues -- 1.83590 1.84041 1.85282 1.85963 1.86607 Alpha virt. eigenvalues -- 1.88269 1.89252 1.89515 1.90789 1.91455 Alpha virt. eigenvalues -- 1.91993 1.92189 1.92847 1.93615 1.95846 Alpha virt. eigenvalues -- 1.96614 1.97041 1.97958 1.98731 1.99704 Alpha virt. eigenvalues -- 2.00110 2.01312 2.01931 2.02509 2.03044 Alpha virt. eigenvalues -- 2.04417 2.05916 2.06812 2.07496 2.08296 Alpha virt. eigenvalues -- 2.09608 2.10554 2.11971 2.13751 2.14208 Alpha virt. eigenvalues -- 2.14972 2.16174 2.16479 2.16680 2.16983 Alpha virt. eigenvalues -- 2.17519 2.18067 2.18580 2.19121 2.20005 Alpha virt. eigenvalues -- 2.20415 2.20691 2.22042 2.24501 2.24796 Alpha virt. eigenvalues -- 2.25583 2.25821 2.26550 2.27769 2.28292 Alpha virt. eigenvalues -- 2.28614 2.29648 2.31396 2.31804 2.32495 Alpha virt. eigenvalues -- 2.33953 2.34441 2.35944 2.36564 2.37383 Alpha virt. eigenvalues -- 2.38853 2.39466 2.40286 2.41781 2.42233 Alpha virt. eigenvalues -- 2.43756 2.44871 2.45863 2.47899 2.49258 Alpha virt. eigenvalues -- 2.49476 2.51388 2.52358 2.53486 2.54359 Alpha virt. eigenvalues -- 2.54896 2.57083 2.57885 2.59080 2.59577 Alpha virt. eigenvalues -- 2.61574 2.61743 2.63136 2.64249 2.64282 Alpha virt. eigenvalues -- 2.66275 2.67150 2.67581 2.68187 2.68472 Alpha virt. eigenvalues -- 2.69166 2.70255 2.71034 2.72021 2.72249 Alpha virt. eigenvalues -- 2.72829 2.73229 2.74391 2.74722 2.74837 Alpha virt. eigenvalues -- 2.76199 2.76600 2.76929 2.77598 2.78184 Alpha virt. eigenvalues -- 2.78721 2.79341 2.79710 2.80523 2.80748 Alpha virt. eigenvalues -- 2.81449 2.82428 2.83330 2.83804 2.84017 Alpha virt. eigenvalues -- 2.85115 2.85515 2.85933 2.86299 2.86992 Alpha virt. eigenvalues -- 2.87507 2.88365 2.88638 2.90068 2.91001 Alpha virt. eigenvalues -- 2.91179 2.92463 2.93496 2.94045 2.94987 Alpha virt. eigenvalues -- 2.95163 2.95644 2.96502 2.96905 2.97377 Alpha virt. eigenvalues -- 2.98144 2.98313 2.98971 2.99767 3.00527 Alpha virt. eigenvalues -- 3.00908 3.01827 3.02404 3.02905 3.03166 Alpha virt. eigenvalues -- 3.03262 3.03977 3.04749 3.04909 3.05187 Alpha virt. eigenvalues -- 3.05991 3.06559 3.06881 3.07424 3.08187 Alpha virt. eigenvalues -- 3.08588 3.09091 3.10692 3.11401 3.11654 Alpha virt. eigenvalues -- 3.12786 3.12958 3.13160 3.13993 3.14173 Alpha virt. eigenvalues -- 3.14479 3.15484 3.16042 3.16535 3.17275 Alpha virt. eigenvalues -- 3.18222 3.18538 3.19125 3.19930 3.20116 Alpha virt. eigenvalues -- 3.20717 3.21119 3.22293 3.22486 3.22751 Alpha virt. eigenvalues -- 3.23259 3.24114 3.25610 3.25845 3.25988 Alpha virt. eigenvalues -- 3.26460 3.27247 3.28147 3.28647 3.28796 Alpha virt. eigenvalues -- 3.29594 3.29971 3.30513 3.30722 3.31371 Alpha virt. eigenvalues -- 3.32192 3.33656 3.34325 3.34477 3.35351 Alpha virt. eigenvalues -- 3.36032 3.36197 3.37225 3.37705 3.38213 Alpha virt. eigenvalues -- 3.38724 3.38946 3.39753 3.40454 3.40738 Alpha virt. eigenvalues -- 3.41975 3.42502 3.43783 3.44192 3.44999 Alpha virt. eigenvalues -- 3.45465 3.45809 3.46506 3.46884 3.47288 Alpha virt. eigenvalues -- 3.48112 3.48787 3.49281 3.49581 3.51070 Alpha virt. eigenvalues -- 3.51311 3.51557 3.52457 3.53303 3.53664 Alpha virt. eigenvalues -- 3.54733 3.55427 3.55993 3.56624 3.57678 Alpha virt. eigenvalues -- 3.58415 3.58482 3.58929 3.60327 3.60536 Alpha virt. eigenvalues -- 3.61678 3.62628 3.63300 3.63481 3.64373 Alpha virt. eigenvalues -- 3.65788 3.66554 3.66922 3.67810 3.68386 Alpha virt. eigenvalues -- 3.68554 3.69361 3.69597 3.70821 3.71878 Alpha virt. eigenvalues -- 3.73160 3.73783 3.74025 3.74793 3.75219 Alpha virt. eigenvalues -- 3.76300 3.77080 3.77371 3.77707 3.78862 Alpha virt. eigenvalues -- 3.79339 3.80025 3.80451 3.80868 3.81071 Alpha virt. eigenvalues -- 3.81706 3.82827 3.83512 3.84265 3.84968 Alpha virt. eigenvalues -- 3.85377 3.85489 3.86053 3.87436 3.87759 Alpha virt. eigenvalues -- 3.88285 3.88794 3.89280 3.90022 3.91112 Alpha virt. eigenvalues -- 3.91509 3.92688 3.93418 3.94434 3.94976 Alpha virt. eigenvalues -- 3.95236 3.96259 3.96299 3.97282 3.97717 Alpha virt. eigenvalues -- 3.98552 3.98966 4.00379 4.00733 4.01620 Alpha virt. eigenvalues -- 4.03179 4.03707 4.04099 4.05280 4.05902 Alpha virt. eigenvalues -- 4.07077 4.07334 4.07752 4.08135 4.09105 Alpha virt. eigenvalues -- 4.09926 4.10462 4.10709 4.11369 4.12056 Alpha virt. eigenvalues -- 4.12972 4.14563 4.15013 4.15503 4.17079 Alpha virt. eigenvalues -- 4.17572 4.18035 4.18503 4.19466 4.19971 Alpha virt. eigenvalues -- 4.20666 4.20848 4.21162 4.22194 4.22710 Alpha virt. eigenvalues -- 4.23243 4.23640 4.24243 4.25041 4.25614 Alpha virt. eigenvalues -- 4.26046 4.26745 4.27171 4.28314 4.29416 Alpha virt. eigenvalues -- 4.29819 4.29989 4.30809 4.31576 4.32170 Alpha virt. eigenvalues -- 4.32864 4.34077 4.34821 4.35843 4.36501 Alpha virt. eigenvalues -- 4.37583 4.38843 4.39778 4.40695 4.41673 Alpha virt. eigenvalues -- 4.42628 4.43699 4.44966 4.46242 4.47649 Alpha virt. eigenvalues -- 4.48645 4.50278 4.50401 4.50719 4.51951 Alpha virt. eigenvalues -- 4.52508 4.53235 4.54326 4.55128 4.55862 Alpha virt. eigenvalues -- 4.56504 4.57489 4.58964 4.60058 4.62165 Alpha virt. eigenvalues -- 4.63066 4.63644 4.65031 4.66219 4.67389 Alpha virt. eigenvalues -- 4.67526 4.68352 4.69008 4.69649 4.71043 Alpha virt. eigenvalues -- 4.71726 4.72032 4.72708 4.73592 4.73772 Alpha virt. eigenvalues -- 4.74852 4.75965 4.77035 4.77585 4.78270 Alpha virt. eigenvalues -- 4.80214 4.80549 4.81383 4.82260 4.83537 Alpha virt. eigenvalues -- 4.85193 4.86343 4.88770 4.90289 4.90951 Alpha virt. eigenvalues -- 4.92099 4.93159 4.94904 4.95741 4.96292 Alpha virt. eigenvalues -- 4.96655 4.97526 4.98904 4.99809 5.00821 Alpha virt. eigenvalues -- 5.01801 5.02534 5.03264 5.05375 5.07101 Alpha virt. eigenvalues -- 5.08599 5.11007 5.11559 5.12893 5.13467 Alpha virt. eigenvalues -- 5.14428 5.15345 5.16263 5.17645 5.18910 Alpha virt. eigenvalues -- 5.19929 5.20978 5.22490 5.23839 5.24734 Alpha virt. eigenvalues -- 5.25210 5.26497 5.26839 5.29097 5.29863 Alpha virt. eigenvalues -- 5.30962 5.31799 5.32523 5.34551 5.34766 Alpha virt. eigenvalues -- 5.36160 5.37568 5.38546 5.38850 5.40864 Alpha virt. eigenvalues -- 5.41778 5.43451 5.44698 5.45698 5.48020 Alpha virt. eigenvalues -- 5.49362 5.51964 5.52908 5.53904 5.55228 Alpha virt. eigenvalues -- 5.55435 5.55996 5.57147 5.59425 5.60079 Alpha virt. eigenvalues -- 5.62081 5.63523 5.65114 5.67139 5.68432 Alpha virt. eigenvalues -- 5.70383 5.71725 5.73199 5.74267 5.76456 Alpha virt. eigenvalues -- 5.78692 5.80449 5.85150 5.86060 5.89774 Alpha virt. eigenvalues -- 5.91296 5.94069 5.96936 5.99104 6.03951 Alpha virt. eigenvalues -- 6.05680 6.08744 6.09587 6.17442 6.25885 Alpha virt. eigenvalues -- 6.27768 6.31774 6.38288 6.39336 6.42921 Alpha virt. eigenvalues -- 6.49357 6.57193 6.67290 6.72412 6.79000 Alpha virt. eigenvalues -- 6.81660 6.83539 6.86290 6.90603 6.91102 Alpha virt. eigenvalues -- 6.93449 6.94364 7.04991 7.17601 7.28704 Alpha virt. eigenvalues -- 7.35615 7.40974 7.46582 7.47767 7.58310 Alpha virt. eigenvalues -- 8.13164 8.13534 8.16717 8.20131 8.27047 Alpha virt. eigenvalues -- 10.77964 10.82601 10.99185 22.60727 22.78998 Alpha virt. eigenvalues -- 22.97513 23.07967 23.11019 23.13837 23.16438 Alpha virt. eigenvalues -- 23.20891 23.21615 23.25944 23.27442 23.28582 Alpha virt. eigenvalues -- 23.33803 23.40286 23.48513 23.55933 24.01993 Alpha virt. eigenvalues -- 24.05688 24.88237 44.25517 44.31761 44.45580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.389037 0.075968 0.174977 -0.245015 0.131123 0.309019 2 C 0.075968 6.093328 -0.159595 0.260128 -0.249349 0.130161 3 C 0.174977 -0.159595 5.598240 0.068118 0.241126 -0.233124 4 C -0.245015 0.260128 0.068118 5.471106 0.165471 0.149222 5 C 0.131123 -0.249349 0.241126 0.165471 5.219409 0.296588 6 C 0.309019 0.130161 -0.233124 0.149222 0.296588 5.139768 7 C -0.088956 0.184979 -0.048339 -0.006914 -0.002141 0.005318 8 O 0.033336 -0.129115 0.001981 -0.000323 0.000514 -0.000297 9 C -0.002966 0.001615 0.001215 0.000062 -0.000018 -0.000007 10 C 0.001255 0.000195 0.002980 -0.000088 0.000045 -0.000061 11 C 0.036248 0.104683 -0.085080 0.009849 -0.001897 0.000574 12 C -0.010233 -0.051664 -0.016970 -0.006727 0.001200 -0.000145 13 O 0.005216 -0.146594 0.358586 -0.078816 0.011337 -0.002004 14 H 0.443586 -0.058162 0.013110 -0.006249 0.013290 -0.039945 15 H -0.011126 0.035888 -0.102409 0.449495 -0.070344 0.022464 16 H 0.008216 -0.002878 0.009561 -0.034156 0.424259 -0.035721 17 H -0.000186 -0.000501 0.000008 0.000002 -0.000001 0.000003 18 H 0.000797 -0.002498 0.000521 -0.000050 0.000008 0.000001 19 H -0.000798 0.002414 0.000005 0.000004 -0.000004 -0.000029 20 H -0.000861 0.001734 0.000762 0.000181 -0.000030 0.000060 21 H -0.044433 0.013058 -0.004130 0.011644 -0.040065 0.433439 22 H 0.000348 -0.003273 0.000263 -0.000007 0.000000 0.000020 23 H -0.004107 0.002635 0.000787 0.006941 -0.001350 0.000983 24 C 0.001511 -0.015113 0.014521 -0.003638 0.000934 -0.000493 25 C -0.000158 0.002045 -0.000272 0.000763 -0.000120 0.000044 26 C -0.000205 -0.003871 0.005838 0.000373 -0.000003 0.000001 27 C 0.000022 -0.000655 -0.000062 -0.000171 0.000036 -0.000008 28 H -0.000077 0.000278 0.000192 0.000669 -0.000073 0.000020 29 C 0.000006 -0.000089 -0.000291 -0.000038 0.000003 -0.000001 30 H -0.000013 -0.000213 0.000260 0.000007 0.000000 -0.000000 31 C -0.000003 0.000052 0.000151 0.000019 -0.000002 0.000000 32 H 0.000000 -0.000002 -0.000002 -0.000002 0.000000 -0.000000 33 H 0.000000 0.000001 -0.000005 -0.000000 0.000000 -0.000000 34 H 0.000938 0.007366 -0.027528 -0.011662 0.003660 -0.000681 35 Cl -0.000562 0.001074 -0.003019 -0.008055 -0.005644 0.000613 36 H -0.004072 -0.072201 0.009920 0.001486 -0.000413 0.001082 37 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 40 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.088956 0.033336 -0.002966 0.001255 0.036248 -0.010233 2 C 0.184979 -0.129115 0.001615 0.000195 0.104683 -0.051664 3 C -0.048339 0.001981 0.001215 0.002980 -0.085080 -0.016970 4 C -0.006914 -0.000323 0.000062 -0.000088 0.009849 -0.006727 5 C -0.002141 0.000514 -0.000018 0.000045 -0.001897 0.001200 6 C 0.005318 -0.000297 -0.000007 -0.000061 0.000574 -0.000145 7 C 4.980562 0.331934 -0.033761 -0.043781 0.056829 0.060869 8 O 0.331934 8.034080 0.289663 -0.056629 -0.109675 0.026289 9 C -0.033761 0.289663 4.708410 0.295301 -0.074426 0.011575 10 C -0.043781 -0.056629 0.295301 4.984012 0.302099 -0.026845 11 C 0.056829 -0.109675 -0.074426 0.302099 5.541679 -0.008569 12 C 0.060869 0.026289 0.011575 -0.026845 -0.008569 5.453697 13 O 0.002865 0.000011 0.000464 0.001395 0.029986 -0.012487 14 H -0.015027 0.024335 -0.000578 0.000283 0.002744 -0.000522 15 H -0.001380 0.000008 -0.000002 -0.000009 0.000681 0.000217 16 H 0.000246 0.000001 0.000000 0.000001 -0.000013 -0.000005 17 H 0.013141 0.004781 -0.020241 0.412159 -0.037221 -0.000984 18 H 0.001585 0.006149 -0.029196 0.414712 -0.056921 0.014662 19 H 0.003592 -0.037424 0.403743 -0.017249 0.013134 -0.001556 20 H -0.020865 0.002452 0.001101 -0.030693 0.416917 -0.008230 21 H -0.000321 -0.000161 0.000001 -0.000006 -0.000028 0.000021 22 H 0.005034 -0.040848 0.426960 -0.060460 -0.029693 0.006078 23 H -0.004294 0.002111 0.000682 -0.001884 -0.045723 0.402339 24 C 0.011445 -0.000297 0.000774 0.010199 -0.021742 0.231019 25 C -0.001627 0.000036 -0.000052 0.000040 0.010282 -0.041991 26 C -0.000183 0.000153 0.000616 -0.004472 -0.026766 -0.113439 27 C 0.000418 0.000002 0.000004 0.000425 -0.003017 -0.020428 28 H -0.000130 -0.000000 0.000004 -0.000041 0.000823 -0.003098 29 C 0.000025 0.000001 -0.000007 0.000236 0.001200 0.011645 30 H 0.000022 0.000035 0.000137 -0.001166 -0.000596 -0.002227 31 C -0.000068 0.000000 -0.000000 0.000010 -0.000505 -0.004873 32 H 0.000001 0.000000 0.000000 -0.000002 0.000019 -0.000431 33 H 0.000002 -0.000000 -0.000000 -0.000001 0.000120 -0.000526 34 H -0.002160 0.000001 -0.000020 0.000010 -0.002578 0.002182 35 Cl 0.000983 -0.000000 0.000003 -0.000001 0.000022 -0.011445 36 H 0.459611 -0.037764 -0.000957 0.007307 -0.105804 0.016236 37 O 0.000000 0.000000 0.000000 0.000000 -0.000004 0.000082 38 C -0.000000 0.000000 0.000000 -0.000000 0.000002 0.000053 39 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000001 40 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000001 41 H -0.000000 -0.000000 0.000000 -0.000000 0.000001 -0.000004 13 14 15 16 17 18 1 C 0.005216 0.443586 -0.011126 0.008216 -0.000186 0.000797 2 C -0.146594 -0.058162 0.035888 -0.002878 -0.000501 -0.002498 3 C 0.358586 0.013110 -0.102409 0.009561 0.000008 0.000521 4 C -0.078816 -0.006249 0.449495 -0.034156 0.000002 -0.000050 5 C 0.011337 0.013290 -0.070344 0.424259 -0.000001 0.000008 6 C -0.002004 -0.039945 0.022464 -0.035721 0.000003 0.000001 7 C 0.002865 -0.015027 -0.001380 0.000246 0.013141 0.001585 8 O 0.000011 0.024335 0.000008 0.000001 0.004781 0.006149 9 C 0.000464 -0.000578 -0.000002 0.000000 -0.020241 -0.029196 10 C 0.001395 0.000283 -0.000009 0.000001 0.412159 0.414712 11 C 0.029986 0.002744 0.000681 -0.000013 -0.037221 -0.056921 12 C -0.012487 -0.000522 0.000217 -0.000005 -0.000984 0.014662 13 O 7.970024 -0.000110 -0.004285 -0.000192 -0.000077 0.000051 14 H -0.000110 0.484766 -0.000046 -0.000257 -0.000022 0.000103 15 H -0.004285 -0.000046 0.537489 -0.007465 0.000000 0.000000 16 H -0.000192 -0.000257 -0.007465 0.492623 -0.000000 -0.000000 17 H -0.000077 -0.000022 0.000000 -0.000000 0.548188 -0.018476 18 H 0.000051 0.000103 0.000000 -0.000000 -0.018476 0.566231 19 H 0.000007 -0.000432 0.000000 -0.000000 0.001408 -0.011828 20 H 0.000044 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0.416917 -0.000028 -0.029693 -0.045723 -0.021742 12 C -0.001556 -0.008230 0.000021 0.006078 0.402339 0.231019 13 O 0.000007 0.000044 0.000014 -0.000021 -0.015432 -0.007584 14 H -0.000432 -0.000047 -0.004384 0.000162 -0.000077 0.000047 15 H 0.000000 0.000003 -0.000011 0.000000 0.000251 -0.001289 16 H -0.000000 0.000000 -0.003817 -0.000000 -0.000002 0.000009 17 H 0.001408 -0.008508 0.000000 -0.002705 0.000111 0.003580 18 H -0.011828 0.005831 -0.000000 0.008599 0.001855 -0.005638 19 H 0.589047 -0.000479 0.000001 -0.043589 -0.000107 0.000035 20 H -0.000479 0.564170 0.000000 0.004235 0.003269 -0.017790 21 H 0.000001 0.000000 0.493517 -0.000000 0.000002 -0.000002 22 H -0.043589 0.004235 -0.000000 0.635141 0.000175 -0.000448 23 H -0.000107 0.003269 0.000002 0.000175 0.471327 -0.022187 24 C 0.000035 -0.017790 -0.000002 -0.000448 -0.022187 5.377487 25 C -0.000003 0.000268 0.000000 0.000007 -0.003579 0.254118 26 C -0.000004 0.002542 -0.000000 0.000071 0.015545 0.207175 27 C 0.000000 -0.000067 -0.000000 -0.000000 -0.001443 0.064553 28 H 0.000000 0.000030 0.000000 -0.000000 0.004759 -0.041667 29 C 0.000000 0.001233 -0.000000 0.000007 -0.001297 0.082291 30 H -0.000005 0.003049 -0.000000 0.000055 0.000221 -0.021423 31 C -0.000000 0.000050 0.000000 0.000001 0.000734 -0.136676 32 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000076 0.012504 33 H 0.000000 -0.000003 -0.000000 -0.000000 -0.000000 0.008802 34 H -0.000000 -0.000185 -0.000007 0.000000 -0.000785 0.000339 35 Cl 0.000000 0.000013 0.000003 -0.000000 -0.000588 0.014424 36 H -0.001561 -0.006041 0.000012 0.009047 0.000916 0.000363 37 O -0.000000 0.000000 0.000000 -0.000000 0.000001 -0.001981 38 C -0.000000 0.000001 0.000000 0.000000 0.000000 0.000892 39 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000075 40 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000445 41 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000077 25 26 27 28 29 30 1 C -0.000158 -0.000205 0.000022 -0.000077 0.000006 -0.000013 2 C 0.002045 -0.003871 -0.000655 0.000278 -0.000089 -0.000213 3 C -0.000272 0.005838 -0.000062 0.000192 -0.000291 0.000260 4 C 0.000763 0.000373 -0.000171 0.000669 -0.000038 0.000007 5 C -0.000120 -0.000003 0.000036 -0.000073 0.000003 0.000000 6 C 0.000044 0.000001 -0.000008 0.000020 -0.000001 -0.000000 7 C -0.001627 -0.000183 0.000418 -0.000130 0.000025 0.000022 8 O 0.000036 0.000153 0.000002 -0.000000 0.000001 0.000035 9 C -0.000052 0.000616 0.000004 0.000004 -0.000007 0.000137 10 C 0.000040 -0.004472 0.000425 -0.000041 0.000236 -0.001166 11 C 0.010282 -0.026766 -0.003017 0.000823 0.001200 -0.000596 12 C -0.041991 -0.113439 -0.020428 -0.003098 0.011645 -0.002227 13 O 0.000374 0.002275 0.000538 -0.000744 0.000512 -0.000215 14 H -0.000003 -0.000002 0.000000 -0.000001 0.000000 -0.000000 15 H 0.000469 -0.000069 -0.000147 0.000070 -0.000008 -0.000001 16 H -0.000002 0.000000 0.000000 -0.000001 0.000000 0.000000 17 H 0.000181 -0.000274 0.000040 -0.000004 -0.000061 0.000436 18 H -0.000084 0.001097 -0.000021 0.000016 -0.000019 0.000020 19 H -0.000003 -0.000004 0.000000 0.000000 0.000000 -0.000005 20 H 0.000268 0.002542 -0.000067 0.000030 0.001233 0.003049 21 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000007 0.000071 -0.000000 -0.000000 0.000007 0.000055 23 H -0.003579 0.015545 -0.001443 0.004759 -0.001297 0.000221 24 C 0.254118 0.207175 0.064553 -0.041667 0.082291 -0.021423 25 C 5.159996 0.037690 0.324658 0.427863 -0.109436 0.001502 26 C 0.037690 5.392551 -0.124771 0.010417 0.188986 0.410882 27 C 0.324658 -0.124771 5.175676 -0.032582 0.112567 0.001751 28 H 0.427863 0.010417 -0.032582 0.482304 -0.004719 -0.000273 29 C -0.109436 0.188986 0.112567 -0.004719 5.373127 -0.012351 30 H 0.001502 0.410882 0.001751 -0.000273 -0.012351 0.463656 31 C 0.077749 0.171806 0.267260 0.012437 0.148618 0.001065 32 H -0.032428 -0.006479 0.436277 -0.006551 0.017657 0.000058 33 H -0.000346 -0.027794 0.004292 0.000021 0.435394 -0.002529 34 H 0.001485 0.001081 0.000150 -0.000250 -0.000247 0.000185 35 Cl -0.031445 0.008840 0.029328 0.003013 0.000454 0.000197 36 H 0.000059 0.000470 -0.000002 0.000001 -0.000003 0.000102 37 O 0.001699 0.014013 -0.051553 -0.000137 -0.084913 -0.000072 38 C -0.000359 -0.005619 0.001449 0.000022 -0.008025 -0.000098 39 H 0.000109 0.000521 -0.001078 0.000000 -0.001000 0.000002 40 H -0.000536 -0.002735 0.003176 -0.000003 0.005310 -0.000031 41 H 0.000014 -0.001493 0.001185 -0.000001 0.003915 0.000009 31 32 33 34 35 36 1 C -0.000003 0.000000 0.000000 0.000938 -0.000562 -0.004072 2 C 0.000052 -0.000002 0.000001 0.007366 0.001074 -0.072201 3 C 0.000151 -0.000002 -0.000005 -0.027528 -0.003019 0.009920 4 C 0.000019 -0.000002 -0.000000 -0.011662 -0.008055 0.001486 5 C -0.000002 0.000000 0.000000 0.003660 -0.005644 -0.000413 6 C 0.000000 -0.000000 -0.000000 -0.000681 0.000613 0.001082 7 C -0.000068 0.000001 0.000002 -0.002160 0.000983 0.459611 8 O 0.000000 0.000000 -0.000000 0.000001 -0.000000 -0.037764 9 C -0.000000 0.000000 -0.000000 -0.000020 0.000003 -0.000957 10 C 0.000010 -0.000002 -0.000001 0.000010 -0.000001 0.007307 11 C -0.000505 0.000019 0.000120 -0.002578 0.000022 -0.105804 12 C -0.004873 -0.000431 -0.000526 0.002182 -0.011445 0.016236 13 O 0.000100 -0.000001 -0.000004 0.308690 -0.058504 0.001767 14 H -0.000000 0.000000 0.000000 0.000034 -0.000002 0.001213 15 H 0.000015 -0.000002 -0.000000 0.000218 0.041053 0.000079 16 H -0.000000 0.000000 0.000000 -0.000039 -0.000168 -0.000002 17 H -0.000034 0.000001 0.000006 0.000004 -0.000000 -0.000017 18 H 0.000018 -0.000001 -0.000001 -0.000001 0.000001 0.000463 19 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.001561 20 H 0.000050 -0.000000 -0.000003 -0.000185 0.000013 -0.006041 21 H 0.000000 -0.000000 -0.000000 -0.000007 0.000003 0.000012 22 H 0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.009047 23 H 0.000734 -0.000076 -0.000000 -0.000785 -0.000588 0.000916 24 C -0.136676 0.012504 0.008802 0.000339 0.014424 0.000363 25 C 0.077749 -0.032428 -0.000346 0.001485 -0.031445 0.000059 26 C 0.171806 -0.006479 -0.027794 0.001081 0.008840 0.000470 27 C 0.267260 0.436277 0.004292 0.000150 0.029328 -0.000002 28 H 0.012437 -0.006551 0.000021 -0.000250 0.003013 0.000001 29 C 0.148618 0.017657 0.435394 -0.000247 0.000454 -0.000003 30 H 0.001065 0.000058 -0.002529 0.000185 0.000197 0.000102 31 C 4.942458 -0.069704 -0.040215 0.000081 -0.006811 0.000003 32 H -0.069704 0.488298 -0.000003 0.000006 0.000579 0.000000 33 H -0.040215 -0.000003 0.473516 -0.000003 0.000005 -0.000000 34 H 0.000081 0.000006 -0.000003 0.384971 0.095598 0.000003 35 Cl -0.006811 0.000579 0.000005 0.095598 17.741996 0.000001 36 H 0.000003 0.000000 -0.000000 0.000003 0.000001 0.614752 37 O 0.402522 0.010742 -0.008226 -0.000000 -0.000026 0.000000 38 C -0.057885 -0.000429 0.003433 -0.000000 -0.000024 0.000000 39 H 0.003368 -0.000219 -0.000533 -0.000000 0.000000 0.000000 40 H -0.008952 0.000182 0.001754 0.000000 0.000001 0.000000 41 H -0.007342 0.000118 0.001142 -0.000000 0.000001 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 4 C 0.000000 0.000000 0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000002 -0.000000 -0.000000 0.000001 12 C 0.000082 0.000053 -0.000001 0.000001 -0.000004 13 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H 0.000000 0.000001 0.000000 0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.001981 0.000892 -0.000075 0.000445 0.000077 25 C 0.001699 -0.000359 0.000109 -0.000536 0.000014 26 C 0.014013 -0.005619 0.000521 -0.002735 -0.001493 27 C -0.051553 0.001449 -0.001078 0.003176 0.001185 28 H -0.000137 0.000022 0.000000 -0.000003 -0.000001 29 C -0.084913 -0.008025 -0.001000 0.005310 0.003915 30 H -0.000072 -0.000098 0.000002 -0.000031 0.000009 31 C 0.402522 -0.057885 0.003368 -0.008952 -0.007342 32 H 0.010742 -0.000429 -0.000219 0.000182 0.000118 33 H -0.008226 0.003433 -0.000533 0.001754 0.001142 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000026 -0.000024 0.000000 0.000001 0.000001 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.829783 0.233540 -0.027439 -0.037989 -0.037212 38 C 0.233540 4.761829 0.404269 0.408762 0.410493 39 H -0.027439 0.404269 0.520225 -0.019129 -0.018984 40 H -0.037989 0.408762 -0.019129 0.547434 -0.033410 41 H -0.037212 0.410493 -0.018984 -0.033410 0.543559 Mulliken charges: 1 1 C -0.197833 2 C -0.021827 3 C 0.177702 4 C -0.193625 5 C -0.137550 6 C -0.176864 7 C 0.150484 8 O -0.345340 9 C 0.019901 10 C -0.189274 11 C 0.082366 12 C 0.105237 13 O -0.367185 14 H 0.142194 15 H 0.110191 16 H 0.149802 17 H 0.105265 18 H 0.102012 19 H 0.101679 20 H 0.085854 21 H 0.145656 22 H 0.084844 23 H 0.187284 24 C 0.000502 25 C -0.079011 26 C -0.154767 27 C -0.187803 28 H 0.147411 29 C -0.160684 30 H 0.157559 31 C 0.304554 32 H 0.149892 33 H 0.151702 34 H 0.239145 35 Cl -0.811905 36 H 0.103946 37 O -0.242828 38 C -0.152305 39 H 0.139963 40 H 0.135720 41 H 0.137933 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055639 2 C -0.021827 3 C 0.177702 4 C -0.083434 5 C 0.012252 6 C -0.031208 7 C 0.254430 8 O -0.345340 9 C 0.206424 10 C 0.018003 11 C 0.168220 12 C 0.292522 13 O -0.128039 24 C 0.000502 25 C 0.068400 26 C 0.002792 27 C -0.037911 29 C -0.008982 31 C 0.304554 35 Cl -0.811905 37 O -0.242828 38 C 0.261312 Electronic spatial extent (au): = 8739.9414 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.1290 Y= 15.5548 Z= 1.7839 Tot= 16.8136 Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.0353 YY= -171.3534 ZZ= -133.2296 XY= -15.0829 XZ= 8.3880 YZ= -12.7480 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 36.1708 YY= -37.1473 ZZ= 0.9765 XY= -15.0829 XZ= 8.3880 YZ= -12.7480 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -314.7033 YYY= 377.6621 ZZZ= 13.3466 XYY= 52.2869 XXY= 70.0941 XXZ= -24.9821 XZZ= -27.5548 YZZ= 70.1664 YYZ= 35.5424 XYZ= 11.4628 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6195.3965 YYYY= -3739.5478 ZZZZ= -530.6235 XXXY= -148.5735 XXXZ= 386.9731 YYYX= -137.7984 YYYZ= -115.9062 ZZZX= -18.1499 ZZZY= -31.7379 XXYY= -1857.2072 XXZZ= -1400.5731 YYZZ= -642.4106 XXYZ= -63.6969 YYXZ= 5.0819 ZZXY= 40.0590 N-N= 1.906281618783D+03 E-N=-7.058216509934D+03 KE= 1.378345063169D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 587.188 15.863 362.940 18.260 -28.673 286.491 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53917 LenP2D= 109302. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089803 0.000026738 0.000094108 2 6 -0.000011429 -0.000009693 0.000009254 3 6 0.000015732 -0.000013722 -0.000046443 4 6 0.000035169 -0.000020256 -0.000027171 5 6 -0.000030882 0.000025441 0.000051610 6 6 -0.000067158 0.000017842 0.000132254 7 6 -0.000021457 -0.000018790 -0.000071687 8 8 -0.000023077 -0.000029809 -0.000199610 9 6 0.000035922 0.000013402 -0.000105907 10 6 0.000101922 0.000017628 0.000023863 11 6 0.000008078 0.000045544 0.000017056 12 6 0.000010014 0.000023424 0.000035409 13 8 0.000055696 -0.000043337 -0.000126492 14 1 -0.000110649 0.000026212 0.000150670 15 1 0.000063479 -0.000021526 -0.000088173 16 1 -0.000012563 0.000019570 0.000069798 17 1 0.000104303 0.000013592 0.000110571 18 1 0.000189797 0.000006525 -0.000023758 19 1 0.000103341 -0.000007355 -0.000183618 20 1 -0.000023296 0.000065200 0.000045218 21 1 -0.000113005 0.000051408 0.000200184 22 1 -0.000044666 -0.000016979 -0.000079440 23 1 -0.000009424 0.000000747 -0.000026339 24 6 -0.000030896 0.000033984 0.000028671 25 6 0.000014504 -0.000028097 -0.000029981 26 6 -0.000014210 0.000091002 0.000066243 27 6 0.000004640 -0.000063431 -0.000033540 28 1 0.000013977 -0.000070631 -0.000058306 29 6 -0.000029834 0.000058933 0.000064672 30 1 -0.000044091 0.000146697 0.000118337 31 6 0.000007900 -0.000010125 -0.000002359 32 1 0.000028146 -0.000114344 -0.000083260 33 1 -0.000025957 0.000105341 0.000093805 34 1 0.000036562 -0.000039860 -0.000123583 35 17 -0.000000022 -0.000024947 -0.000034532 36 1 -0.000103963 -0.000116206 -0.000019153 37 8 0.000013348 -0.000046436 -0.000022687 38 6 -0.000010587 -0.000022337 0.000007889 39 1 0.000010109 -0.000071027 -0.000008880 40 1 -0.000040205 -0.000037629 0.000072452 41 1 0.000004535 0.000037308 0.000002854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200184 RMS 0.000067326 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 40 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 1.29805 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.222544 -0.406747 0.263664 2 6 0 2.941807 -0.320401 -0.275255 3 6 0 2.208893 -1.500187 -0.446141 4 6 0 2.732054 -2.733236 -0.063623 5 6 0 4.014642 -2.795730 0.463931 6 6 0 4.763332 -1.634790 0.627318 7 6 0 2.362228 0.987793 -0.745596 8 8 0 3.136687 2.067592 -0.232976 9 6 0 2.287556 3.195538 -0.058299 10 6 0 0.981882 2.611321 0.459793 11 6 0 0.861184 1.317825 -0.393768 12 6 0 0.103200 0.317548 0.362363 13 8 0 0.963043 -1.368726 -0.973424 14 1 0 4.795501 0.499020 0.391940 15 1 0 2.130010 -3.622011 -0.188313 16 1 0 4.427440 -3.754466 0.747507 17 1 0 0.120935 3.259894 0.319841 18 1 0 1.072010 2.371201 1.518818 19 1 0 2.769588 3.872532 0.643113 20 1 0 0.349497 1.563552 -1.319297 21 1 0 5.763927 -1.684073 1.033901 22 1 0 2.131649 3.713829 -1.010603 23 1 0 0.632610 -0.165635 1.175056 24 6 0 -1.275194 0.128270 0.323268 25 6 0 -1.886430 -0.676571 1.324729 26 6 0 -2.105829 0.698371 -0.675093 27 6 0 -3.238073 -0.862159 1.352021 28 1 0 -1.261842 -1.132451 2.079523 29 6 0 -3.459554 0.495655 -0.672347 30 1 0 -1.669972 1.292189 -1.463905 31 6 0 -4.043066 -0.280946 0.351471 32 1 0 -3.713723 -1.457822 2.116901 33 1 0 -4.068543 0.928063 -1.449198 34 1 0 0.395075 -2.191456 -0.831086 35 17 0 -0.821589 -3.668523 -0.540770 36 1 0 2.410823 1.004326 -1.840839 37 8 0 -5.343745 -0.519740 0.445927 38 6 0 -6.246014 0.020927 -0.534018 39 1 0 -7.233926 -0.298628 -0.222535 40 1 0 -6.192182 1.108280 -0.543334 41 1 0 -6.018435 -0.379425 -1.520667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392184 0.000000 3 C 2.398796 1.399379 0.000000 4 C 2.782306 2.431164 1.392992 0.000000 5 C 2.406360 2.797253 2.401539 1.388254 0.000000 6 C 1.390247 2.420787 2.774093 2.410410 1.391048 7 C 2.534585 1.506156 2.510624 3.801042 4.302148 8 O 2.747379 2.396305 3.692599 4.820826 4.990830 9 C 4.101743 3.582868 4.712372 5.945416 6.257064 10 C 4.432730 3.602305 4.385291 5.648129 6.199505 11 C 3.834724 2.650816 3.124141 4.474399 5.253692 12 C 4.183700 2.978461 2.896859 4.049645 5.000220 13 O 3.616646 2.345619 1.359210 2.412266 3.662593 14 H 1.079420 2.133724 3.374870 3.861713 3.386783 15 H 3.862759 3.401059 2.138886 1.080706 2.158704 16 H 3.388703 3.878911 3.380609 2.138966 1.081662 17 H 5.501874 4.596735 5.254015 6.548481 7.200854 18 H 4.383865 3.736250 4.487897 5.595993 6.038961 19 H 4.535118 4.295783 5.510624 6.643573 6.785867 20 H 4.624753 3.370368 3.688666 5.071064 5.967959 21 H 2.144921 3.396741 3.855205 3.390805 2.149569 22 H 4.793198 4.179965 5.245050 6.543845 6.935004 23 H 3.711656 2.731253 2.625639 3.540418 4.342953 24 C 5.524031 4.282830 3.922082 4.939224 6.045819 25 C 6.206305 5.098891 4.537180 5.242879 6.328859 26 C 6.492369 5.164920 4.847980 5.962796 7.139067 27 C 7.553326 6.413459 5.771474 6.414624 7.558392 28 H 5.822584 4.886213 4.308157 4.806953 5.763499 29 C 7.791346 6.465374 6.013805 7.009443 8.245480 30 H 6.371234 5.028105 4.886594 6.127207 7.262401 31 C 8.267034 7.013045 6.419481 7.217221 8.441768 32 H 8.217273 7.163255 6.453554 6.923106 8.015605 33 H 8.570749 7.216773 6.805052 7.846850 9.102998 34 H 4.362704 3.208683 1.978882 2.518729 3.891463 35 Cl 6.060492 5.044162 3.727526 3.705510 5.016006 36 H 3.114867 2.118466 2.873768 4.151031 4.724894 37 O 9.568693 8.319268 7.668078 8.389144 9.631192 38 C 10.507611 9.197800 8.591098 9.402786 10.686932 39 H 11.467292 10.175894 9.521586 10.260279 11.542835 40 H 10.555239 9.248933 8.797251 9.727762 10.974294 41 H 10.395299 9.046573 8.372553 9.177934 10.509034 6 7 8 9 10 6 C 0.000000 7 C 3.811579 0.000000 8 O 4.134455 1.424265 0.000000 9 C 5.470979 2.313458 1.422602 0.000000 10 C 5.688312 2.448298 2.327822 1.521352 0.000000 11 C 4.998731 1.576654 2.401232 2.381781 1.554434 12 C 5.059512 2.603846 3.552341 3.637471 2.458245 13 O 4.132234 2.750055 4.132949 4.839865 4.230276 14 H 2.146994 2.730147 2.366981 3.709947 4.360058 15 H 3.398336 4.649170 5.778147 6.820608 6.371238 16 H 2.149487 5.383631 6.043489 7.316487 7.244163 17 H 6.753098 3.364668 3.289673 2.200313 1.086951 18 H 5.519837 2.950602 2.724675 2.155083 1.089640 19 H 5.857121 3.227410 2.039633 1.087499 2.195485 20 H 5.787975 2.170650 3.033576 2.830118 2.159373 21 H 1.081170 4.677289 4.752090 6.090046 6.453524 22 H 6.181931 2.748575 2.079640 1.095361 2.167845 23 H 4.418291 2.830349 3.638716 3.944299 2.888785 24 C 6.297986 3.887427 4.851296 4.716664 3.358359 25 C 6.754547 5.010734 5.931997 5.859024 4.448097 26 C 7.370569 4.477976 5.436379 5.090983 3.805431 27 C 8.071224 6.259848 7.192582 6.999035 5.537974 28 H 6.218036 5.060694 5.910583 5.991661 4.655498 29 C 8.593241 5.843006 6.795177 6.379318 5.048182 30 H 7.370741 4.106977 5.021992 4.610910 3.531721 31 C 8.914126 6.621258 7.576680 7.233992 5.798884 32 H 8.608754 7.147874 8.054724 7.899405 6.430602 33 H 9.427734 6.469424 7.395476 6.890286 5.655475 34 H 4.638803 3.739603 5.100360 5.761805 5.007732 35 Cl 6.057379 5.644459 6.976080 7.550820 6.609847 36 H 4.311732 1.096446 2.059767 2.827376 3.149161 37 O 10.170018 7.941940 8.892296 8.502606 7.058137 38 C 11.193561 8.664954 9.608046 9.117361 7.742111 39 H 12.101314 9.696116 10.637139 10.143708 8.742590 40 H 11.354213 8.557650 9.383198 8.746306 7.398148 41 H 11.065094 8.526755 9.563593 9.160152 7.865827 11 12 13 14 15 11 C 0.000000 12 C 1.465206 0.000000 13 O 2.750260 2.316717 0.000000 14 H 4.094707 4.695902 4.476653 0.000000 15 H 5.104323 4.464452 2.656220 4.942108 0.000000 16 H 6.304667 5.952201 4.544822 4.284162 2.484249 17 H 2.197462 2.942707 4.879119 5.429474 7.187157 18 H 2.193635 2.548229 4.495575 4.317326 6.320779 19 H 3.353156 4.452680 5.774736 3.943095 7.567596 20 H 1.085730 2.107409 3.015679 4.881446 5.598162 21 H 5.923387 6.041629 5.213183 2.473026 4.295902 22 H 2.781259 4.187406 5.215303 4.404342 7.381783 23 H 2.171200 1.083610 2.484467 4.287738 4.005935 24 C 2.548194 1.391878 2.988664 6.082393 5.091339 25 C 3.805290 2.423437 3.725598 6.848380 5.205449 26 C 3.044017 2.470050 3.712124 6.986176 6.070007 27 C 4.960244 3.679027 4.828425 8.204443 6.229425 28 H 4.077777 2.629539 3.785027 6.496233 4.779712 29 C 4.407080 3.714237 4.808943 8.323380 6.959359 30 H 2.748200 2.725677 3.775421 6.773154 6.341636 31 C 5.211826 4.189252 5.291479 8.873007 7.039954 32 H 5.910791 4.560618 5.606263 8.900090 6.644316 33 H 5.056487 4.588891 5.551438 9.063396 7.791987 34 H 3.567010 2.793674 1.009819 5.300774 2.338727 35 Cl 5.264694 4.190423 2.942986 7.056207 2.972931 36 H 2.143287 3.263571 2.912018 3.305650 4.920639 37 O 6.525557 5.511556 6.520040 10.190442 8.116856 38 C 7.225917 6.419034 7.354911 11.090582 9.140474 39 H 8.256698 7.386149 8.300558 12.071493 9.936264 40 H 7.058064 6.409163 7.584048 11.044234 9.579174 41 H 7.174938 6.442514 7.072428 11.016848 8.870551 16 17 18 19 20 16 H 0.000000 17 H 8.241974 0.000000 18 H 7.026922 1.769708 0.000000 19 H 7.805798 2.737735 2.429533 0.000000 20 H 7.013032 2.369934 3.037963 3.878052 0.000000 21 H 2.480877 7.536316 6.220488 6.324132 6.738002 22 H 8.008561 2.453387 3.053434 1.779586 2.809813 23 H 5.240538 3.567556 2.597456 4.599612 3.048284 24 C 6.911993 3.428740 3.459688 5.521057 2.719867 25 C 7.047807 4.531565 4.251935 6.545033 4.124124 26 C 8.033378 3.536916 4.208357 5.965120 2.681821 27 C 8.215289 5.416609 5.390663 7.681917 5.088288 28 H 6.404464 4.929630 4.246979 6.585254 4.627832 29 C 9.071063 4.630913 5.371587 7.206660 4.008468 30 H 8.218120 3.203274 4.192775 5.550441 2.042744 31 C 9.163606 5.466028 5.878825 7.984279 5.048589 32 H 8.569034 6.339627 6.158113 8.521623 6.119307 33 H 9.946523 5.110642 6.108768 7.733544 4.465400 34 H 4.603795 5.578262 5.176691 6.677090 3.786888 35 Cl 5.405492 7.044996 6.656266 8.435973 5.417763 36 H 5.780345 3.872947 3.866273 3.811212 2.198592 37 O 10.297110 6.645620 7.118325 9.228062 6.314201 38 C 11.393793 7.194305 7.955588 9.874289 6.818879 39 H 12.201281 8.188482 8.896565 10.872821 7.885361 40 H 11.751125 6.725323 7.656104 9.453152 6.603254 41 H 11.209453 7.370481 8.190166 9.999522 6.660801 21 22 23 24 25 21 H 0.000000 22 H 6.819882 0.000000 23 H 5.353129 4.698347 0.000000 24 C 7.303342 5.122697 2.109891 0.000000 25 C 7.721891 6.393305 2.574689 1.422780 0.000000 26 C 8.398200 5.211696 3.415934 1.418342 2.436779 27 C 9.045040 7.440133 3.936833 2.427381 1.364598 28 H 7.124538 6.674661 2.311222 2.161950 1.080578 29 C 9.629906 6.460078 4.538283 2.428508 2.799490 30 H 8.388088 4.530138 3.793579 2.168996 3.420431 31 C 9.930337 7.479344 4.749057 2.798101 2.398923 32 H 9.542008 8.408069 4.631137 3.417489 2.139366 33 H 10.472178 6.811405 5.493972 3.403543 3.877002 34 H 5.706154 6.157947 2.860940 3.082768 3.485352 35 Cl 7.055965 7.965015 4.162808 3.920198 3.683171 36 H 5.170583 2.847567 3.691405 4.363205 5.595769 37 O 11.183996 8.713559 6.031074 4.121659 3.570703 38 C 12.231274 9.167873 7.090219 5.045345 4.790346 39 H 13.131728 10.219338 7.990829 5.998886 5.579658 40 H 12.378750 8.734609 7.152169 5.088044 5.021440 41 H 12.126499 9.134483 7.179766 5.114312 5.025738 26 27 28 29 30 26 C 0.000000 27 C 2.797574 0.000000 28 H 3.413522 2.123159 0.000000 29 C 1.368822 2.447607 3.879878 0.000000 30 H 1.079266 3.876802 4.312926 2.112731 0.000000 31 C 2.401205 1.409582 3.383258 1.411311 3.376673 32 H 3.876818 1.079860 2.473657 3.414759 4.955970 33 H 2.122320 3.426573 4.957334 1.077656 2.426097 34 H 3.824912 4.442156 3.512621 4.701481 4.098861 35 Cl 4.553798 4.159055 3.673066 4.931181 5.116697 36 H 4.674690 6.751900 5.781309 6.007117 4.108264 37 O 3.636562 2.317782 4.439142 2.414900 4.519641 38 C 4.197614 3.658509 5.744810 2.829993 4.839520 39 H 5.243682 4.331701 6.454496 3.883182 5.918555 40 H 4.108974 4.025141 6.017350 2.803429 4.618621 41 H 4.145495 4.026883 6.012786 2.834305 4.659040 31 32 33 34 35 31 C 0.000000 32 H 2.147148 0.000000 33 H 2.169047 4.305277 0.000000 34 H 4.974494 5.109898 5.480634 0.000000 35 Cl 4.759169 4.507200 5.700575 1.935530 0.000000 36 H 6.936198 7.696489 6.491640 3.910993 5.828737 37 O 1.325787 2.515775 2.704399 6.112238 5.598062 38 C 2.393365 3.953045 2.530184 7.006207 6.560219 39 H 3.242126 4.382753 3.609588 7.883831 7.250899 40 H 2.710964 4.450223 2.315796 7.373128 7.187567 41 H 2.723359 4.439205 2.348769 6.700156 6.227807 36 37 38 39 40 36 H 0.000000 37 O 8.227115 0.000000 38 C 8.809976 1.437602 0.000000 39 H 9.865992 2.017056 1.084025 0.000000 40 H 8.700921 2.085409 1.088725 1.779757 0.000000 41 H 8.548080 2.083840 1.088830 1.780196 1.788473 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4025980 0.1584574 0.1214538 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1906.0490392957 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1905.9577330925 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53914 LenP2D= 109288. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.15D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000071 -0.000365 -0.001682 Rot= 1.000000 0.000100 -0.000035 -0.000012 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 27018003. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 2978. Iteration 1 A*A^-1 deviation from orthogonality is 5.06D-15 for 2970 1994. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 2978. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2970 1994. Error on total polarization charges = 0.01956 SCF Done: E(RB3LYP) = -1383.68519070 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.55489540D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41907 -19.20082 -19.15974 -19.14475 -10.28632 Alpha occ. eigenvalues -- -10.26160 -10.24770 -10.24018 -10.23879 -10.22796 Alpha occ. eigenvalues -- -10.22045 -10.21705 -10.21450 -10.21183 -10.20596 Alpha occ. eigenvalues -- -10.20058 -10.19445 -10.18793 -10.17965 -10.17886 Alpha occ. eigenvalues -- -10.17553 -10.17320 -9.35195 -7.10832 -7.10752 Alpha occ. eigenvalues -- -7.10746 -1.11307 -1.06497 -1.05873 -0.90192 Alpha occ. eigenvalues -- -0.86329 -0.85021 -0.79884 -0.79235 -0.79039 Alpha occ. eigenvalues -- -0.75032 -0.74580 -0.72862 -0.71197 -0.68849 Alpha occ. eigenvalues -- -0.65425 -0.64060 -0.62799 -0.61255 -0.60866 Alpha occ. eigenvalues -- -0.57810 -0.56802 -0.54963 -0.54149 -0.52516 Alpha occ. eigenvalues -- -0.50808 -0.49928 -0.49717 -0.49410 -0.47764 Alpha occ. eigenvalues -- -0.47320 -0.46502 -0.46301 -0.45084 -0.44260 Alpha occ. eigenvalues -- -0.43530 -0.43132 -0.42130 -0.41870 -0.41483 Alpha occ. eigenvalues -- -0.40598 -0.39348 -0.38812 -0.37869 -0.37041 Alpha occ. eigenvalues -- -0.36662 -0.36173 -0.35523 -0.34904 -0.34365 Alpha occ. eigenvalues -- -0.33750 -0.29750 -0.28310 -0.27469 -0.26074 Alpha occ. eigenvalues -- -0.25751 -0.25193 -0.25079 -0.23461 Alpha virt. eigenvalues -- -0.12606 -0.04046 -0.02114 -0.00630 -0.00080 Alpha virt. eigenvalues -- 0.02987 0.04220 0.04567 0.05269 0.05922 Alpha virt. eigenvalues -- 0.06231 0.07184 0.07511 0.08617 0.09074 Alpha virt. eigenvalues -- 0.09298 0.09697 0.09885 0.10515 0.11112 Alpha virt. eigenvalues -- 0.11532 0.11964 0.12230 0.12505 0.12526 Alpha virt. eigenvalues -- 0.13401 0.13739 0.14254 0.14601 0.15224 Alpha virt. eigenvalues -- 0.15780 0.16714 0.17350 0.17546 0.18252 Alpha virt. eigenvalues -- 0.18912 0.19270 0.19569 0.19885 0.20570 Alpha virt. eigenvalues -- 0.20964 0.21362 0.21941 0.22027 0.22388 Alpha virt. eigenvalues -- 0.22752 0.23089 0.23705 0.24437 0.24502 Alpha virt. eigenvalues -- 0.25073 0.25476 0.25664 0.27044 0.27165 Alpha virt. eigenvalues -- 0.27957 0.28164 0.28841 0.29101 0.30004 Alpha virt. eigenvalues -- 0.30279 0.31050 0.31151 0.31711 0.32225 Alpha virt. eigenvalues -- 0.32506 0.32909 0.33300 0.33452 0.33925 Alpha virt. eigenvalues -- 0.34884 0.34971 0.35614 0.36028 0.36426 Alpha virt. eigenvalues -- 0.36540 0.36930 0.37187 0.37776 0.38070 Alpha virt. eigenvalues -- 0.38181 0.38842 0.39145 0.39657 0.39772 Alpha virt. eigenvalues -- 0.40618 0.40916 0.41043 0.41533 0.41754 Alpha virt. eigenvalues -- 0.42002 0.42327 0.42437 0.43260 0.43534 Alpha virt. eigenvalues -- 0.43833 0.43994 0.44092 0.44542 0.44732 Alpha virt. eigenvalues -- 0.45433 0.45853 0.46083 0.46429 0.46620 Alpha virt. eigenvalues -- 0.46817 0.47481 0.47999 0.48814 0.49230 Alpha virt. eigenvalues -- 0.49590 0.50054 0.50262 0.50607 0.51189 Alpha virt. eigenvalues -- 0.51627 0.52000 0.52537 0.52815 0.53366 Alpha virt. eigenvalues -- 0.54385 0.54721 0.56772 0.57405 0.58147 Alpha virt. eigenvalues -- 0.58723 0.58915 0.59612 0.60248 0.60815 Alpha virt. eigenvalues -- 0.61324 0.61665 0.61858 0.62336 0.63260 Alpha virt. eigenvalues -- 0.63713 0.64007 0.65012 0.65535 0.65870 Alpha virt. eigenvalues -- 0.66526 0.67079 0.67558 0.67666 0.68443 Alpha virt. eigenvalues -- 0.68560 0.69428 0.70418 0.70981 0.71557 Alpha virt. eigenvalues -- 0.71896 0.72441 0.73005 0.73192 0.74455 Alpha virt. eigenvalues -- 0.74587 0.74752 0.75587 0.76348 0.77001 Alpha virt. eigenvalues -- 0.77364 0.78178 0.78632 0.79697 0.79788 Alpha virt. eigenvalues -- 0.80466 0.81442 0.81911 0.82354 0.82751 Alpha virt. eigenvalues -- 0.83798 0.84103 0.84896 0.85264 0.85820 Alpha virt. eigenvalues -- 0.86509 0.86879 0.87657 0.88119 0.88753 Alpha virt. eigenvalues -- 0.88891 0.90146 0.91181 0.91481 0.92392 Alpha virt. eigenvalues -- 0.93075 0.93778 0.94025 0.94494 0.94857 Alpha virt. eigenvalues -- 0.95718 0.96005 0.96647 0.97447 0.97837 Alpha virt. eigenvalues -- 0.98210 0.98450 0.99264 0.99804 1.00344 Alpha virt. eigenvalues -- 1.01031 1.01191 1.02137 1.02686 1.03497 Alpha virt. eigenvalues -- 1.03972 1.04663 1.05137 1.05247 1.05801 Alpha virt. eigenvalues -- 1.07072 1.07157 1.07949 1.08982 1.09425 Alpha virt. eigenvalues -- 1.09758 1.10387 1.11961 1.13110 1.13692 Alpha virt. eigenvalues -- 1.13937 1.14598 1.15466 1.15683 1.15853 Alpha virt. eigenvalues -- 1.17237 1.17456 1.17946 1.18214 1.19237 Alpha virt. eigenvalues -- 1.20699 1.21198 1.21757 1.22089 1.22664 Alpha virt. eigenvalues -- 1.22983 1.23618 1.23869 1.24942 1.25164 Alpha virt. eigenvalues -- 1.25399 1.26787 1.28149 1.28533 1.29486 Alpha virt. eigenvalues -- 1.29571 1.29928 1.30106 1.31287 1.31421 Alpha virt. eigenvalues -- 1.32093 1.32744 1.33142 1.34294 1.34572 Alpha virt. eigenvalues -- 1.35364 1.35615 1.35734 1.36689 1.37232 Alpha virt. eigenvalues -- 1.37932 1.38349 1.39109 1.39779 1.40023 Alpha virt. eigenvalues -- 1.40505 1.41325 1.41547 1.41807 1.42140 Alpha virt. eigenvalues -- 1.43712 1.43835 1.44583 1.45428 1.45811 Alpha virt. eigenvalues -- 1.46672 1.47328 1.47993 1.48080 1.48775 Alpha virt. eigenvalues -- 1.49331 1.49936 1.50917 1.51256 1.51752 Alpha virt. eigenvalues -- 1.52780 1.53107 1.53363 1.54622 1.55245 Alpha virt. eigenvalues -- 1.55627 1.56132 1.57288 1.57568 1.58120 Alpha virt. eigenvalues -- 1.58756 1.58836 1.59830 1.60770 1.62129 Alpha virt. eigenvalues -- 1.62234 1.63549 1.64411 1.64586 1.66150 Alpha virt. eigenvalues -- 1.66375 1.67055 1.67149 1.68005 1.68885 Alpha virt. eigenvalues -- 1.70143 1.70212 1.70898 1.72130 1.73144 Alpha virt. eigenvalues -- 1.74592 1.75003 1.75930 1.76431 1.78401 Alpha virt. eigenvalues -- 1.79281 1.79964 1.81587 1.82063 1.83285 Alpha virt. eigenvalues -- 1.83610 1.84028 1.85266 1.85994 1.86637 Alpha virt. eigenvalues -- 1.88252 1.89200 1.89491 1.90774 1.91454 Alpha virt. eigenvalues -- 1.91957 1.92136 1.92877 1.93688 1.95837 Alpha virt. eigenvalues -- 1.96507 1.97045 1.97961 1.98662 1.99716 Alpha virt. eigenvalues -- 2.00052 2.01236 2.02025 2.02530 2.03002 Alpha virt. eigenvalues -- 2.04372 2.05901 2.06803 2.07462 2.08283 Alpha virt. eigenvalues -- 2.09652 2.10551 2.11950 2.13653 2.14208 Alpha virt. eigenvalues -- 2.15001 2.16113 2.16478 2.16694 2.16976 Alpha virt. eigenvalues -- 2.17518 2.18042 2.18556 2.19105 2.19962 Alpha virt. eigenvalues -- 2.20373 2.20675 2.22039 2.24456 2.24763 Alpha virt. eigenvalues -- 2.25539 2.25807 2.26483 2.27832 2.28276 Alpha virt. eigenvalues -- 2.28601 2.29651 2.31419 2.31786 2.32479 Alpha virt. eigenvalues -- 2.33907 2.34418 2.35900 2.36575 2.37399 Alpha virt. eigenvalues -- 2.38811 2.39448 2.40287 2.41736 2.42212 Alpha virt. eigenvalues -- 2.43707 2.44878 2.45868 2.47943 2.49263 Alpha virt. eigenvalues -- 2.49492 2.51402 2.52283 2.53450 2.54357 Alpha virt. eigenvalues -- 2.54876 2.57043 2.57930 2.59127 2.59569 Alpha virt. eigenvalues -- 2.61508 2.61712 2.63135 2.64235 2.64306 Alpha virt. eigenvalues -- 2.66265 2.67191 2.67515 2.68136 2.68459 Alpha virt. eigenvalues -- 2.69135 2.70243 2.71019 2.72019 2.72243 Alpha virt. eigenvalues -- 2.72847 2.73272 2.74410 2.74730 2.74866 Alpha virt. eigenvalues -- 2.76172 2.76589 2.76884 2.77553 2.78181 Alpha virt. eigenvalues -- 2.78745 2.79301 2.79672 2.80501 2.80769 Alpha virt. eigenvalues -- 2.81480 2.82454 2.83315 2.83823 2.83978 Alpha virt. eigenvalues -- 2.85093 2.85488 2.85909 2.86297 2.86961 Alpha virt. eigenvalues -- 2.87529 2.88373 2.88600 2.90021 2.90992 Alpha virt. eigenvalues -- 2.91150 2.92418 2.93456 2.94051 2.94953 Alpha virt. eigenvalues -- 2.95193 2.95613 2.96503 2.96944 2.97344 Alpha virt. eigenvalues -- 2.98149 2.98288 2.98950 2.99770 3.00493 Alpha virt. eigenvalues -- 3.00933 3.01803 3.02357 3.02904 3.03178 Alpha virt. eigenvalues -- 3.03243 3.03971 3.04707 3.04882 3.05185 Alpha virt. eigenvalues -- 3.05984 3.06587 3.06864 3.07443 3.08146 Alpha virt. eigenvalues -- 3.08567 3.09052 3.10677 3.11408 3.11672 Alpha virt. eigenvalues -- 3.12739 3.12965 3.13150 3.13980 3.14172 Alpha virt. eigenvalues -- 3.14478 3.15455 3.16002 3.16511 3.17245 Alpha virt. eigenvalues -- 3.18203 3.18565 3.19116 3.19896 3.20129 Alpha virt. eigenvalues -- 3.20693 3.21127 3.22276 3.22485 3.22747 Alpha virt. eigenvalues -- 3.23244 3.24141 3.25594 3.25770 3.26014 Alpha virt. eigenvalues -- 3.26465 3.27228 3.28137 3.28615 3.28770 Alpha virt. eigenvalues -- 3.29567 3.29964 3.30523 3.30730 3.31406 Alpha virt. eigenvalues -- 3.32165 3.33642 3.34326 3.34433 3.35280 Alpha virt. eigenvalues -- 3.36038 3.36259 3.37203 3.37713 3.38204 Alpha virt. eigenvalues -- 3.38702 3.38905 3.39748 3.40449 3.40803 Alpha virt. eigenvalues -- 3.41952 3.42503 3.43739 3.44184 3.44958 Alpha virt. eigenvalues -- 3.45407 3.45802 3.46490 3.46875 3.47269 Alpha virt. eigenvalues -- 3.48129 3.48760 3.49297 3.49549 3.51055 Alpha virt. eigenvalues -- 3.51249 3.51516 3.52448 3.53226 3.53640 Alpha virt. eigenvalues -- 3.54739 3.55474 3.55935 3.56609 3.57606 Alpha virt. eigenvalues -- 3.58406 3.58445 3.58892 3.60306 3.60516 Alpha virt. eigenvalues -- 3.61670 3.62630 3.63325 3.63464 3.64338 Alpha virt. eigenvalues -- 3.65799 3.66474 3.66922 3.67741 3.68387 Alpha virt. eigenvalues -- 3.68580 3.69379 3.69614 3.70785 3.71872 Alpha virt. eigenvalues -- 3.73117 3.73732 3.73980 3.74770 3.75201 Alpha virt. eigenvalues -- 3.76281 3.77049 3.77327 3.77696 3.78860 Alpha virt. eigenvalues -- 3.79334 3.80055 3.80440 3.80840 3.81051 Alpha virt. eigenvalues -- 3.81703 3.82803 3.83531 3.84267 3.84961 Alpha virt. eigenvalues -- 3.85317 3.85430 3.86024 3.87406 3.87785 Alpha virt. eigenvalues -- 3.88291 3.88736 3.89309 3.90006 3.91106 Alpha virt. eigenvalues -- 3.91546 3.92592 3.93409 3.94380 3.94940 Alpha virt. eigenvalues -- 3.95184 3.96228 3.96304 3.97269 3.97677 Alpha virt. eigenvalues -- 3.98520 3.98997 4.00307 4.00718 4.01638 Alpha virt. eigenvalues -- 4.03201 4.03697 4.04079 4.05245 4.05892 Alpha virt. eigenvalues -- 4.07054 4.07349 4.07729 4.08092 4.09091 Alpha virt. eigenvalues -- 4.09911 4.10417 4.10712 4.11338 4.12035 Alpha virt. eigenvalues -- 4.12989 4.14500 4.14999 4.15449 4.17018 Alpha virt. eigenvalues -- 4.17539 4.17999 4.18455 4.19410 4.19984 Alpha virt. eigenvalues -- 4.20659 4.20803 4.21136 4.22161 4.22730 Alpha virt. eigenvalues -- 4.23260 4.23631 4.24195 4.25088 4.25557 Alpha virt. eigenvalues -- 4.26063 4.26690 4.27194 4.28285 4.29425 Alpha virt. eigenvalues -- 4.29799 4.29954 4.30831 4.31555 4.32139 Alpha virt. eigenvalues -- 4.32844 4.34077 4.34864 4.35798 4.36535 Alpha virt. eigenvalues -- 4.37537 4.38825 4.39818 4.40649 4.41783 Alpha virt. eigenvalues -- 4.42653 4.43659 4.44965 4.46218 4.47666 Alpha virt. eigenvalues -- 4.48664 4.50264 4.50394 4.50752 4.51879 Alpha virt. eigenvalues -- 4.52486 4.53177 4.54265 4.55027 4.55838 Alpha virt. eigenvalues -- 4.56497 4.57495 4.58982 4.60035 4.62117 Alpha virt. eigenvalues -- 4.63035 4.63714 4.65037 4.66201 4.67386 Alpha virt. eigenvalues -- 4.67527 4.68367 4.68993 4.69598 4.71029 Alpha virt. eigenvalues -- 4.71703 4.71992 4.72709 4.73583 4.73737 Alpha virt. eigenvalues -- 4.74737 4.75967 4.76999 4.77598 4.78218 Alpha virt. eigenvalues -- 4.80216 4.80578 4.81415 4.82243 4.83541 Alpha virt. eigenvalues -- 4.85226 4.86341 4.88793 4.90285 4.90942 Alpha virt. eigenvalues -- 4.92097 4.93160 4.94870 4.95735 4.96272 Alpha virt. eigenvalues -- 4.96634 4.97520 4.98838 4.99802 5.00802 Alpha virt. eigenvalues -- 5.01767 5.02536 5.03228 5.05336 5.07066 Alpha virt. eigenvalues -- 5.08560 5.11004 5.11518 5.12860 5.13477 Alpha virt. eigenvalues -- 5.14415 5.15352 5.16261 5.17566 5.18912 Alpha virt. eigenvalues -- 5.19956 5.20908 5.22512 5.23874 5.24737 Alpha virt. eigenvalues -- 5.25196 5.26515 5.26847 5.29097 5.29863 Alpha virt. eigenvalues -- 5.30960 5.31833 5.32477 5.34477 5.34770 Alpha virt. eigenvalues -- 5.36151 5.37553 5.38557 5.38836 5.40843 Alpha virt. eigenvalues -- 5.41771 5.43434 5.44656 5.45714 5.48007 Alpha virt. eigenvalues -- 5.49411 5.51893 5.52894 5.53922 5.55238 Alpha virt. eigenvalues -- 5.55405 5.56047 5.57051 5.59429 5.60095 Alpha virt. eigenvalues -- 5.62084 5.63591 5.65081 5.67137 5.68394 Alpha virt. eigenvalues -- 5.70335 5.71676 5.73251 5.74247 5.76450 Alpha virt. eigenvalues -- 5.78713 5.80406 5.85120 5.86074 5.89734 Alpha virt. eigenvalues -- 5.91326 5.94078 5.96924 5.99215 6.03995 Alpha virt. eigenvalues -- 6.05688 6.08813 6.09598 6.17515 6.25854 Alpha virt. eigenvalues -- 6.27689 6.31766 6.38302 6.39460 6.42943 Alpha virt. eigenvalues -- 6.49355 6.57290 6.67249 6.72229 6.78988 Alpha virt. eigenvalues -- 6.81631 6.83534 6.86194 6.90609 6.91081 Alpha virt. eigenvalues -- 6.93353 6.94295 7.05069 7.17486 7.28685 Alpha virt. eigenvalues -- 7.35472 7.41060 7.46580 7.47731 7.58295 Alpha virt. eigenvalues -- 8.13186 8.13532 8.16727 8.20100 8.27079 Alpha virt. eigenvalues -- 10.77981 10.82616 10.99048 22.60846 22.79045 Alpha virt. eigenvalues -- 22.97570 23.07894 23.11025 23.13828 23.16352 Alpha virt. eigenvalues -- 23.20905 23.21637 23.25953 23.27440 23.28614 Alpha virt. eigenvalues -- 23.33900 23.40312 23.48586 23.55905 24.01998 Alpha virt. eigenvalues -- 24.05697 24.87824 44.25447 44.31735 44.45628 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.387531 0.075110 0.177814 -0.246831 0.132075 0.308004 2 C 0.075110 6.104272 -0.170188 0.264461 -0.251271 0.131506 3 C 0.177814 -0.170188 5.609514 0.061600 0.244745 -0.235653 4 C -0.246831 0.264461 0.061600 5.477060 0.161750 0.151598 5 C 0.132075 -0.251271 0.244745 0.161750 5.222380 0.294614 6 C 0.308004 0.131506 -0.235653 0.151598 0.294614 5.142069 7 C -0.087732 0.185219 -0.047410 -0.007108 -0.002049 0.005163 8 O 0.033543 -0.129549 0.002096 -0.000325 0.000515 -0.000231 9 C -0.003010 0.001815 0.001222 0.000065 -0.000020 -0.000004 10 C 0.001267 -0.000059 0.002987 -0.000104 0.000048 -0.000066 11 C 0.035162 0.103152 -0.085079 0.010331 -0.002021 0.000698 12 C -0.009904 -0.051492 -0.016499 -0.006827 0.001241 -0.000202 13 O 0.005252 -0.147836 0.359892 -0.079002 0.011344 -0.002018 14 H 0.443151 -0.058140 0.013321 -0.006321 0.013323 -0.039868 15 H -0.011241 0.036312 -0.103305 0.450109 -0.070822 0.022652 16 H 0.008287 -0.002957 0.009710 -0.034395 0.424505 -0.035896 17 H -0.000184 -0.000479 0.000008 0.000001 -0.000001 0.000003 18 H 0.000844 -0.002519 0.000526 -0.000052 0.000009 0.000002 19 H -0.000815 0.002444 0.000004 0.000004 -0.000004 -0.000031 20 H -0.000833 0.001900 0.000700 0.000176 -0.000029 0.000059 21 H -0.044459 0.013035 -0.004165 0.011694 -0.040118 0.433534 22 H 0.000384 -0.003245 0.000264 -0.000008 0.000001 0.000021 23 H -0.004023 0.002842 0.000605 0.006839 -0.001329 0.000983 24 C 0.001558 -0.015660 0.014872 -0.003716 0.000952 -0.000505 25 C -0.000158 0.002091 -0.000282 0.000770 -0.000122 0.000045 26 C -0.000203 -0.003842 0.005739 0.000368 -0.000002 0.000000 27 C 0.000023 -0.000666 -0.000048 -0.000178 0.000037 -0.000008 28 H -0.000079 0.000277 0.000193 0.000682 -0.000075 0.000020 29 C 0.000006 -0.000090 -0.000286 -0.000038 0.000003 -0.000001 30 H -0.000013 -0.000210 0.000256 0.000007 0.000001 -0.000000 31 C -0.000003 0.000053 0.000148 0.000019 -0.000002 0.000001 32 H 0.000000 -0.000002 -0.000002 -0.000002 0.000000 -0.000000 33 H 0.000000 0.000001 -0.000005 -0.000000 0.000000 -0.000000 34 H 0.000954 0.007577 -0.027726 -0.011897 0.003694 -0.000688 35 Cl -0.000561 0.001012 -0.003281 -0.007814 -0.005672 0.000616 36 H -0.003551 -0.072293 0.009908 0.001462 -0.000407 0.001085 37 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 40 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.087732 0.033543 -0.003010 0.001267 0.035162 -0.009904 2 C 0.185219 -0.129549 0.001815 -0.000059 0.103152 -0.051492 3 C -0.047410 0.002096 0.001222 0.002987 -0.085079 -0.016499 4 C -0.007108 -0.000325 0.000065 -0.000104 0.010331 -0.006827 5 C -0.002049 0.000515 -0.000020 0.000048 -0.002021 0.001241 6 C 0.005163 -0.000231 -0.000004 -0.000066 0.000698 -0.000202 7 C 4.975608 0.331952 -0.033795 -0.043314 0.062998 0.058546 8 O 0.331952 8.034215 0.289580 -0.056909 -0.109804 0.026254 9 C -0.033795 0.289580 4.708367 0.295305 -0.074458 0.011488 10 C -0.043314 -0.056909 0.295305 4.984018 0.302013 -0.027131 11 C 0.062998 -0.109804 -0.074458 0.302013 5.533494 -0.005792 12 C 0.058546 0.026254 0.011488 -0.027131 -0.005792 5.453336 13 O 0.003187 0.000006 0.000464 0.001379 0.029676 -0.012555 14 H -0.015062 0.024544 -0.000598 0.000272 0.002636 -0.000491 15 H -0.001392 0.000008 -0.000002 -0.000009 0.000694 0.000225 16 H 0.000247 0.000001 0.000000 0.000001 -0.000014 -0.000005 17 H 0.013087 0.004784 -0.020187 0.412035 -0.037092 -0.001019 18 H 0.001302 0.006232 -0.029199 0.414649 -0.056706 0.014690 19 H 0.003813 -0.037575 0.403792 -0.017136 0.012925 -0.001536 20 H -0.021198 0.002463 0.001039 -0.030752 0.417625 -0.008483 21 H -0.000325 -0.000161 0.000001 -0.000006 -0.000027 0.000020 22 H 0.004164 -0.040612 0.426651 -0.060432 -0.028844 0.006022 23 H -0.004587 0.002060 0.000667 -0.001905 -0.044914 0.402258 24 C 0.011713 -0.000313 0.000798 0.010204 -0.022465 0.229995 25 C -0.001633 0.000037 -0.000050 0.000062 0.010345 -0.041043 26 C -0.000190 0.000154 0.000602 -0.004411 -0.026513 -0.112692 27 C 0.000419 0.000002 0.000003 0.000417 -0.003086 -0.020893 28 H -0.000123 0.000000 0.000005 -0.000040 0.000822 -0.003092 29 C 0.000027 0.000001 -0.000008 0.000238 0.001074 0.011803 30 H 0.000015 0.000035 0.000139 -0.001174 -0.000557 -0.002260 31 C -0.000068 0.000000 -0.000000 0.000013 -0.000485 -0.004760 32 H 0.000001 0.000000 0.000000 -0.000002 0.000019 -0.000435 33 H 0.000002 -0.000000 -0.000000 -0.000001 0.000119 -0.000531 34 H -0.002265 0.000001 -0.000020 0.000012 -0.002530 0.002265 35 Cl 0.000988 -0.000000 0.000003 -0.000001 0.000009 -0.011632 36 H 0.457475 -0.037426 -0.000932 0.007282 -0.103961 0.015840 37 O 0.000000 0.000000 0.000000 0.000000 -0.000004 0.000083 38 C -0.000000 0.000000 0.000000 -0.000000 0.000002 0.000054 39 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000001 40 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000002 41 H -0.000000 -0.000000 0.000000 -0.000000 0.000001 -0.000004 13 14 15 16 17 18 1 C 0.005252 0.443151 -0.011241 0.008287 -0.000184 0.000844 2 C -0.147836 -0.058140 0.036312 -0.002957 -0.000479 -0.002519 3 C 0.359892 0.013321 -0.103305 0.009710 0.000008 0.000526 4 C -0.079002 -0.006321 0.450109 -0.034395 0.000001 -0.000052 5 C 0.011344 0.013323 -0.070822 0.424505 -0.000001 0.000009 6 C -0.002018 -0.039868 0.022652 -0.035896 0.000003 0.000002 7 C 0.003187 -0.015062 -0.001392 0.000247 0.013087 0.001302 8 O 0.000006 0.024544 0.000008 0.000001 0.004784 0.006232 9 C 0.000464 -0.000598 -0.000002 0.000000 -0.020187 -0.029199 10 C 0.001379 0.000272 -0.000009 0.000001 0.412035 0.414649 11 C 0.029676 0.002636 0.000694 -0.000014 -0.037092 -0.056706 12 C -0.012555 -0.000491 0.000225 -0.000005 -0.001019 0.014690 13 O 7.969983 -0.000110 -0.004282 -0.000191 -0.000075 0.000045 14 H -0.000110 0.484692 -0.000047 -0.000257 -0.000021 0.000114 15 H -0.004282 -0.000047 0.538012 -0.007522 0.000000 0.000000 16 H -0.000191 -0.000257 -0.007522 0.492820 -0.000000 -0.000000 17 H -0.000075 -0.000021 0.000000 -0.000000 0.548084 -0.018435 18 H 0.000045 0.000114 0.000000 -0.000000 -0.018435 0.566032 19 H 0.000007 -0.000459 0.000000 -0.000000 0.001394 -0.011834 20 H 0.000038 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0.417625 -0.000027 -0.028844 -0.044914 -0.022465 12 C -0.001536 -0.008483 0.000020 0.006022 0.402258 0.229995 13 O 0.000007 0.000038 0.000014 -0.000022 -0.015191 -0.006709 14 H -0.000459 -0.000045 -0.004368 0.000182 -0.000074 0.000048 15 H 0.000000 0.000003 -0.000010 0.000000 0.000244 -0.001297 16 H -0.000000 0.000000 -0.003828 -0.000000 -0.000001 0.000009 17 H 0.001394 -0.008479 0.000000 -0.002692 0.000111 0.003532 18 H -0.011834 0.005811 -0.000001 0.008612 0.001859 -0.005542 19 H 0.589307 -0.000474 0.000001 -0.043751 -0.000105 0.000033 20 H -0.000474 0.564195 0.000000 0.004209 0.003256 -0.017676 21 H 0.000001 0.000000 0.493605 -0.000000 0.000002 -0.000002 22 H -0.043751 0.004209 -0.000000 0.635457 0.000172 -0.000444 23 H -0.000105 0.003256 0.000002 0.000172 0.471649 -0.022318 24 C 0.000033 -0.017676 -0.000002 -0.000444 -0.022318 5.375692 25 C -0.000004 0.000279 0.000000 0.000007 -0.003579 0.252045 26 C -0.000004 0.002456 -0.000000 0.000072 0.015405 0.210149 27 C 0.000000 -0.000070 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-0.003842 -0.000666 0.000277 -0.000090 -0.000210 3 C -0.000282 0.005739 -0.000048 0.000193 -0.000286 0.000256 4 C 0.000770 0.000368 -0.000178 0.000682 -0.000038 0.000007 5 C -0.000122 -0.000002 0.000037 -0.000075 0.000003 0.000001 6 C 0.000045 0.000000 -0.000008 0.000020 -0.000001 -0.000000 7 C -0.001633 -0.000190 0.000419 -0.000123 0.000027 0.000015 8 O 0.000037 0.000154 0.000002 0.000000 0.000001 0.000035 9 C -0.000050 0.000602 0.000003 0.000005 -0.000008 0.000139 10 C 0.000062 -0.004411 0.000417 -0.000040 0.000238 -0.001174 11 C 0.010345 -0.026513 -0.003086 0.000822 0.001074 -0.000557 12 C -0.041043 -0.112692 -0.020893 -0.003092 0.011803 -0.002260 13 O 0.000318 0.002195 0.000543 -0.000742 0.000489 -0.000218 14 H -0.000003 -0.000002 0.000000 -0.000001 0.000000 -0.000000 15 H 0.000471 -0.000067 -0.000148 0.000070 -0.000008 -0.000001 16 H -0.000002 0.000000 0.000000 -0.000001 0.000000 0.000000 17 H 0.000185 -0.000262 0.000037 -0.000004 -0.000066 0.000437 18 H -0.000069 0.001095 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-0.000244 0.000182 35 Cl -0.031849 0.008680 0.029490 0.003147 0.000437 0.000194 36 H 0.000063 0.000476 -0.000003 0.000001 -0.000004 0.000104 37 O 0.001706 0.013954 -0.051497 -0.000136 -0.084696 -0.000073 38 C -0.000354 -0.005619 0.001463 0.000022 -0.007983 -0.000098 39 H 0.000109 0.000519 -0.001075 0.000000 -0.000995 0.000002 40 H -0.000536 -0.002731 0.003167 -0.000003 0.005279 -0.000031 41 H 0.000016 -0.001481 0.001177 -0.000001 0.003874 0.000009 31 32 33 34 35 36 1 C -0.000003 0.000000 0.000000 0.000954 -0.000561 -0.003551 2 C 0.000053 -0.000002 0.000001 0.007577 0.001012 -0.072293 3 C 0.000148 -0.000002 -0.000005 -0.027726 -0.003281 0.009908 4 C 0.000019 -0.000002 -0.000000 -0.011897 -0.007814 0.001462 5 C -0.000002 0.000000 0.000000 0.003694 -0.005672 -0.000407 6 C 0.000001 -0.000000 -0.000000 -0.000688 0.000616 0.001085 7 C -0.000068 0.000001 0.000002 -0.002265 0.000988 0.457475 8 O 0.000000 0.000000 -0.000000 0.000001 -0.000000 -0.037426 9 C -0.000000 0.000000 -0.000000 -0.000020 0.000003 -0.000932 10 C 0.000013 -0.000002 -0.000001 0.000012 -0.000001 0.007282 11 C -0.000485 0.000019 0.000119 -0.002530 0.000009 -0.103961 12 C -0.004760 -0.000435 -0.000531 0.002265 -0.011632 0.015840 13 O 0.000097 -0.000001 -0.000004 0.309068 -0.058157 0.001830 14 H -0.000000 0.000000 0.000000 0.000034 -0.000002 0.001277 15 H 0.000015 -0.000002 -0.000000 0.000257 0.041015 0.000080 16 H -0.000000 0.000000 0.000000 -0.000039 -0.000170 -0.000002 17 H -0.000033 0.000001 0.000006 0.000003 -0.000000 -0.000021 18 H 0.000019 -0.000001 -0.000001 -0.000001 0.000001 0.000470 19 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.001562 20 H 0.000049 -0.000000 -0.000003 -0.000190 0.000013 -0.006097 21 H 0.000000 -0.000000 -0.000000 -0.000007 0.000003 0.000012 22 H 0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.008978 23 H 0.000729 -0.000076 -0.000000 -0.000768 -0.000573 0.000912 24 C -0.135819 0.012483 0.008748 0.000286 0.014948 0.000378 25 C 0.077467 -0.032345 -0.000333 0.001439 -0.031849 0.000063 26 C 0.170368 -0.006453 -0.027614 0.001057 0.008680 0.000476 27 C 0.268117 0.436201 0.004247 0.000155 0.029490 -0.000003 28 H 0.012394 -0.006547 0.000021 -0.000262 0.003147 0.000001 29 C 0.150134 0.017583 0.435204 -0.000244 0.000437 -0.000004 30 H 0.001057 0.000058 -0.002532 0.000182 0.000194 0.000104 31 C 4.939904 -0.069567 -0.040075 0.000080 -0.006813 0.000003 32 H -0.069567 0.488081 -0.000004 0.000005 0.000589 0.000000 33 H -0.040075 -0.000004 0.473330 -0.000003 0.000005 -0.000000 34 H 0.000080 0.000005 -0.000003 0.385685 0.095119 0.000005 35 Cl -0.006813 0.000589 0.000005 0.095119 17.742960 0.000001 36 H 0.000003 0.000000 -0.000000 0.000005 0.000001 0.614564 37 O 0.402636 0.010727 -0.008197 -0.000000 -0.000026 0.000000 38 C -0.057798 -0.000429 0.003437 -0.000000 -0.000023 0.000000 39 H 0.003357 -0.000218 -0.000531 -0.000000 0.000000 0.000000 40 H -0.008956 0.000181 0.001752 0.000000 0.000001 0.000000 41 H -0.007298 0.000117 0.001123 -0.000000 0.000001 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 4 C 0.000000 0.000000 0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000002 -0.000000 -0.000000 0.000001 12 C 0.000083 0.000054 -0.000001 0.000002 -0.000004 13 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H 0.000000 0.000001 0.000000 0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.001974 0.000890 -0.000075 0.000445 0.000075 25 C 0.001706 -0.000354 0.000109 -0.000536 0.000016 26 C 0.013954 -0.005619 0.000519 -0.002731 -0.001481 27 C -0.051497 0.001463 -0.001075 0.003167 0.001177 28 H -0.000136 0.000022 0.000000 -0.000003 -0.000001 29 C -0.084696 -0.007983 -0.000995 0.005279 0.003874 30 H -0.000073 -0.000098 0.000002 -0.000031 0.000009 31 C 0.402636 -0.057798 0.003357 -0.008956 -0.007298 32 H 0.010727 -0.000429 -0.000218 0.000181 0.000117 33 H -0.008197 0.003437 -0.000531 0.001752 0.001123 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000026 -0.000023 0.000000 0.000001 0.000001 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.828765 0.233372 -0.027422 -0.037905 -0.037152 38 C 0.233372 4.761980 0.404258 0.408742 0.410500 39 H -0.027422 0.404258 0.520047 -0.019114 -0.018953 40 H -0.037905 0.408742 -0.019114 0.547108 -0.033314 41 H -0.037152 0.410500 -0.018953 -0.033314 0.543135 Mulliken charges: 1 1 C -0.197367 2 C -0.022578 3 C 0.177804 4 C -0.194378 5 C -0.137293 6 C -0.177500 7 C 0.152326 8 O -0.345579 9 C 0.020278 10 C -0.188748 11 C 0.080555 12 C 0.105161 13 O -0.368717 14 H 0.142275 15 H 0.109986 16 H 0.149699 17 H 0.105342 18 H 0.102046 19 H 0.101569 20 H 0.085762 21 H 0.145558 22 H 0.084787 23 H 0.186618 24 C 0.001297 25 C -0.078276 26 C -0.154582 27 C -0.187741 28 H 0.147399 29 C -0.160026 30 H 0.157671 31 C 0.305015 32 H 0.150038 33 H 0.151839 34 H 0.238762 35 Cl -0.812656 36 H 0.104052 37 O -0.242161 38 C -0.152417 39 H 0.140093 40 H 0.135914 41 H 0.138175 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055093 2 C -0.022578 3 C 0.177804 4 C -0.084392 5 C 0.012406 6 C -0.031941 7 C 0.256378 8 O -0.345579 9 C 0.206633 10 C 0.018639 11 C 0.166317 12 C 0.291778 13 O -0.129954 24 C 0.001297 25 C 0.069123 26 C 0.003088 27 C -0.037703 29 C -0.008187 31 C 0.305015 35 Cl -0.812656 37 O -0.242161 38 C 0.261765 Electronic spatial extent (au): = 8741.2724 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.2308 Y= 15.6032 Z= 1.8287 Tot= 16.9005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.8636 YY= -171.4330 ZZ= -133.2767 XY= -15.0452 XZ= 8.4536 YZ= -12.7828 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 36.3275 YY= -37.2419 ZZ= 0.9144 XY= -15.0452 XZ= 8.4536 YZ= -12.7828 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -317.4656 YYY= 378.3997 ZZZ= 13.6190 XYY= 52.1247 XXY= 70.3975 XXZ= -24.3787 XZZ= -27.5005 YZZ= 70.1890 YYZ= 35.8193 XYZ= 11.7080 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6188.1166 YYYY= -3744.7957 ZZZZ= -532.3611 XXXY= -148.0792 XXXZ= 388.3003 YYYX= -138.7720 YYYZ= -116.2813 ZZZX= -18.2018 ZZZY= -31.3058 XXYY= -1857.2529 XXZZ= -1399.9200 YYZZ= -643.2225 XXYZ= -63.1475 YYXZ= 4.9407 ZZXY= 39.4152 N-N= 1.905957733092D+03 E-N=-7.057572114257D+03 KE= 1.378344401012D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 587.990 16.548 363.145 18.619 -28.701 286.451 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53914 LenP2D= 109288. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087860 0.000026612 0.000089038 2 6 -0.000008518 -0.000005096 0.000006767 3 6 0.000010738 -0.000012494 -0.000043930 4 6 0.000030912 -0.000015752 -0.000019573 5 6 -0.000037497 0.000024912 0.000056270 6 6 -0.000066814 0.000021920 0.000130250 7 6 -0.000019161 -0.000017345 -0.000075208 8 8 -0.000030724 -0.000028120 -0.000200913 9 6 0.000034237 0.000013803 -0.000103756 10 6 0.000100463 0.000014243 0.000026817 11 6 0.000009324 0.000042571 0.000012826 12 6 0.000007851 0.000021639 0.000029859 13 8 0.000053696 -0.000039457 -0.000118998 14 1 -0.000103410 0.000029016 0.000139807 15 1 0.000053564 -0.000019124 -0.000075395 16 1 -0.000019808 0.000021636 0.000077909 17 1 0.000107020 0.000006006 0.000115428 18 1 0.000189743 -0.000001043 -0.000028095 19 1 0.000099381 -0.000008846 -0.000179041 20 1 -0.000021671 0.000066095 0.000044574 21 1 -0.000113887 0.000051162 0.000196234 22 1 -0.000047975 -0.000014912 -0.000071066 23 1 -0.000005914 -0.000002343 -0.000030180 24 6 -0.000024873 0.000030298 0.000023878 25 6 0.000017266 -0.000030258 -0.000032294 26 6 -0.000012505 0.000086203 0.000062671 27 6 0.000007060 -0.000063165 -0.000034769 28 1 0.000016903 -0.000071422 -0.000062243 29 6 -0.000028269 0.000056300 0.000062575 30 1 -0.000042005 0.000139852 0.000113578 31 6 0.000009351 -0.000011109 -0.000002126 32 1 0.000031101 -0.000112631 -0.000083246 33 1 -0.000024318 0.000102018 0.000093391 34 1 0.000033667 -0.000034266 -0.000118606 35 17 0.000000199 -0.000020823 -0.000042390 36 1 -0.000101714 -0.000113276 -0.000019760 37 8 0.000014875 -0.000045203 -0.000021606 38 6 -0.000009589 -0.000020316 0.000008645 39 1 0.000012647 -0.000069762 -0.000008772 40 1 -0.000039502 -0.000038511 0.000075509 41 1 0.000006017 0.000040987 0.000005942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200913 RMS 0.000065960 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000168544 Current lowest Hessian eigenvalue = 0.0000037493 Pt 14 Step number 1 out of a maximum of 40 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 1.39800 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.217697 -0.405115 0.270657 2 6 0 2.939818 -0.320827 -0.275129 3 6 0 2.209182 -1.501631 -0.449639 4 6 0 2.732758 -2.733973 -0.065336 5 6 0 4.012788 -2.794532 0.468749 6 6 0 4.758566 -1.632424 0.636880 7 6 0 2.360031 0.985665 -0.749902 8 8 0 3.138101 2.067339 -0.246874 9 6 0 2.290492 3.195505 -0.066296 10 6 0 0.988449 2.611846 0.461352 11 6 0 0.860910 1.319565 -0.392942 12 6 0 0.102270 0.320361 0.363570 13 8 0 0.965700 -1.371410 -0.982222 14 1 0 4.788382 0.501606 0.402167 15 1 0 2.133058 -3.623816 -0.193656 16 1 0 4.425894 -3.752759 0.753642 17 1 0 0.126943 3.261152 0.328298 18 1 0 1.086324 2.370493 1.519400 19 1 0 2.777768 3.872610 0.631396 20 1 0 0.347443 1.568501 -1.316653 21 1 0 5.757009 -1.680207 1.048906 22 1 0 2.127743 3.713589 -1.017568 23 1 0 0.632827 -0.166568 1.173304 24 6 0 -1.275456 0.130567 0.324618 25 6 0 -1.885679 -0.679517 1.322872 26 6 0 -2.107384 0.704711 -0.670788 27 6 0 -3.236934 -0.866890 1.349603 28 1 0 -1.260288 -1.138145 2.075313 29 6 0 -3.460672 0.500426 -0.668526 30 1 0 -1.672529 1.303090 -1.456679 31 6 0 -4.042901 -0.282145 0.351716 32 1 0 -3.711758 -1.466814 2.111652 33 1 0 -4.070550 0.935933 -1.442937 34 1 0 0.397720 -2.193587 -0.839785 35 17 0 -0.821611 -3.669977 -0.544207 36 1 0 2.403430 0.995810 -1.845387 37 8 0 -5.342893 -0.523540 0.444951 38 6 0 -6.246390 0.019165 -0.532931 39 1 0 -7.233533 -0.304028 -0.222805 40 1 0 -6.195039 1.106643 -0.537663 41 1 0 -6.017689 -0.376674 -1.521124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392107 0.000000 3 C 2.399022 1.399493 0.000000 4 C 2.782358 2.431083 1.393014 0.000000 5 C 2.406355 2.797112 2.401671 1.388305 0.000000 6 C 1.390305 2.420721 2.774344 2.410480 1.391024 7 C 2.535099 1.506148 2.509892 3.800429 4.301930 8 O 2.747070 2.396549 3.693447 4.821810 4.991491 9 C 4.097819 3.581875 4.713455 5.945950 6.255647 10 C 4.423399 3.598724 4.386432 5.647813 6.194805 11 C 3.831828 2.650778 3.127332 4.476864 5.253822 12 C 4.179915 2.978378 2.901732 4.053688 5.000577 13 O 3.616479 2.345389 1.358989 2.412417 3.662696 14 H 1.079407 2.133615 3.375027 3.861751 3.386814 15 H 3.862816 3.401065 2.138923 1.080707 2.158675 16 H 3.388709 3.878783 3.380721 2.139009 1.081675 17 H 5.493551 4.594231 5.255950 6.548797 7.196584 18 H 4.366790 3.728133 4.486788 5.592647 6.028726 19 H 4.527964 4.293362 5.511297 6.643373 6.782515 20 H 4.625319 3.372646 3.693711 5.076102 5.971472 21 H 2.144997 3.396697 3.855464 3.390877 2.149560 22 H 4.794909 4.181769 5.246685 6.545522 6.936727 23 H 3.704453 2.728362 2.627020 3.540552 4.338978 24 C 5.519475 4.281587 3.925080 4.942008 6.045040 25 C 6.199489 5.095850 4.537131 5.241935 6.324139 26 C 6.490354 5.165513 4.852793 5.968091 7.141412 27 C 7.546449 6.410164 5.770646 6.412900 7.553157 28 H 5.813987 4.881954 4.306359 4.803485 5.755867 29 C 7.788416 6.464943 6.016925 7.013113 8.246378 30 H 6.371532 5.030598 4.893697 6.135167 7.267779 31 C 8.261911 7.010906 6.420114 7.217683 8.439189 32 H 8.209307 7.159153 6.451275 6.919303 8.008157 33 H 8.569123 7.217235 6.809068 7.851815 9.105563 34 H 4.361644 3.207543 1.977982 2.518768 3.891287 35 Cl 6.059534 5.043566 3.727784 3.706611 5.016363 36 H 3.119583 2.118244 2.867588 4.145880 4.723553 37 O 9.562912 8.316424 7.667515 8.388239 9.627395 38 C 10.503470 9.196112 8.591650 9.403378 10.685082 39 H 11.462304 10.173500 9.521060 10.259455 11.539524 40 H 10.552908 9.249443 8.800101 9.730313 10.974141 41 H 10.391074 9.043923 8.372277 9.178589 10.507906 6 7 8 9 10 6 C 0.000000 7 C 3.811892 0.000000 8 O 4.134631 1.424236 0.000000 9 C 5.467609 2.314206 1.422606 0.000000 10 C 5.679649 2.448028 2.327891 1.521311 0.000000 11 C 4.996648 1.576793 2.401270 2.381083 1.554372 12 C 5.056596 2.603831 3.555396 3.638620 2.458816 13 O 4.132245 2.748442 4.133407 4.842593 4.236833 14 H 2.147106 2.731018 2.365629 3.703512 4.346965 15 H 3.398341 4.648467 5.779463 6.822328 6.373590 16 H 2.149448 5.383409 6.044252 7.315096 7.239452 17 H 6.744941 3.365567 3.289845 2.200218 1.086965 18 H 5.503412 2.947848 2.724227 2.155249 1.089631 19 H 5.850554 3.227528 2.039657 1.087512 2.195474 20 H 5.789665 2.170580 3.030022 2.825947 2.158879 21 H 1.081174 4.677824 4.752034 6.085473 6.442523 22 H 6.183712 2.750850 2.079648 1.095362 2.167726 23 H 4.411145 2.830123 3.644673 3.948164 2.890143 24 C 6.294050 3.886201 4.853573 4.718331 3.361652 25 C 6.747193 5.009519 5.936976 5.863957 4.453751 26 C 7.369767 4.476941 5.436135 5.090264 3.808292 27 C 8.063624 6.258267 7.197187 7.004303 5.544768 28 H 6.208060 5.059557 5.917221 5.997921 4.660914 29 C 8.591216 5.841461 6.795351 6.379813 5.052661 30 H 7.372870 4.106317 5.018951 4.606511 3.531641 31 C 8.909006 6.619551 7.579259 7.237448 5.805315 32 H 8.599346 7.146311 8.060610 7.906180 6.438237 33 H 9.427374 6.468010 7.394275 6.889388 5.659370 34 H 4.638148 3.737163 5.100659 5.763956 5.013392 35 Cl 6.056811 5.642709 6.977429 7.553041 6.614285 36 H 4.314618 1.096392 2.059893 2.831356 3.151950 37 O 10.163952 7.939799 8.894859 8.506540 7.065182 38 C 11.189515 8.663238 9.609657 9.120594 7.749418 39 H 12.096038 9.694206 10.639302 10.147822 8.750507 40 H 11.351806 8.558558 9.386958 8.751558 7.407169 41 H 11.061715 8.522731 9.561663 9.159850 7.870669 11 12 13 14 15 11 C 0.000000 12 C 1.465009 0.000000 13 O 2.756734 2.327823 0.000000 14 H 4.089779 4.689774 4.476340 0.000000 15 H 5.108336 4.471145 2.656670 4.942152 0.000000 16 H 6.304938 5.952831 4.544996 4.284222 2.484169 17 H 2.197420 2.941106 4.886881 5.417523 7.190252 18 H 2.193698 2.550950 4.502722 4.294901 6.321547 19 H 3.352857 4.455165 5.778157 3.931765 7.569199 20 H 1.085753 2.107395 3.022774 4.880015 5.604436 21 H 5.920249 6.037221 5.213202 2.473220 4.295882 22 H 2.779636 4.186177 5.216207 4.405847 7.383521 23 H 2.171115 1.083633 2.491735 4.278989 4.008970 24 C 2.548072 1.391283 2.997758 6.075674 5.097252 25 C 3.805798 2.423212 3.731292 6.840018 5.207592 26 C 3.044013 2.469857 3.721709 6.981696 6.078253 27 C 4.960783 3.678602 4.832607 8.196103 6.230499 28 H 4.078247 2.629424 3.789190 6.486495 4.779287 29 C 4.407153 3.713785 4.816113 8.318249 6.965967 30 H 2.747748 2.725614 3.786596 6.770602 6.352332 31 C 5.212231 4.188747 5.296412 8.866136 7.043200 32 H 5.911530 4.560328 5.608902 8.890972 6.642965 33 H 5.056576 4.588554 5.558769 9.059455 7.799793 34 H 3.571618 2.802729 1.009388 5.299474 2.339752 35 Cl 5.267760 4.195285 2.944444 7.054768 2.975750 36 H 2.143311 3.260530 2.901009 3.314172 4.913478 37 O 6.525815 5.510770 6.523347 10.183098 8.118459 38 C 7.226641 6.418716 7.358655 11.084825 9.143389 39 H 8.257422 7.385642 8.303220 12.065077 9.937549 40 H 7.060644 6.409880 7.590426 11.040148 9.583986 41 H 7.173921 6.441415 7.074435 11.010976 8.873600 16 17 18 19 20 16 H 0.000000 17 H 8.237527 0.000000 18 H 7.016646 1.769862 0.000000 19 H 7.802404 2.737266 2.430204 0.000000 20 H 7.016815 2.370559 3.038476 3.874312 0.000000 21 H 2.480831 7.525553 6.200389 6.315375 6.738945 22 H 8.010309 2.453417 3.053632 1.779580 2.803627 23 H 5.236816 3.566401 2.600407 4.605366 3.048245 24 C 6.911562 3.430349 3.467388 5.525000 2.719417 25 C 7.043068 4.535272 4.263096 6.553453 4.124016 26 C 8.036279 3.539178 4.215629 5.966237 2.681315 27 C 8.209894 5.422127 5.403706 7.691250 5.088007 28 H 6.396538 4.932574 4.257484 6.595336 4.627761 29 C 9.072490 4.635326 5.381388 7.209685 4.007816 30 H 8.224226 3.202850 4.196149 5.546859 2.042141 31 C 9.161179 5.472030 5.891429 7.991355 5.048116 32 H 8.561023 6.345836 6.172299 8.533144 6.119112 33 H 9.949792 5.114966 6.117742 7.734753 4.464836 34 H 4.603935 5.584972 5.183701 6.680400 3.792524 35 Cl 5.406253 7.049934 6.662279 8.439680 5.422639 36 H 5.778774 3.878024 3.866046 3.814520 2.198776 37 O 10.293316 6.652564 7.131949 9.236126 6.313462 38 C 11.392117 7.202192 7.969285 9.881302 6.818599 39 H 12.197928 8.197002 8.911137 10.881182 7.885054 40 H 11.750978 6.734928 7.671185 9.461952 6.604862 41 H 11.208967 7.376357 8.201141 10.002491 6.658860 21 22 23 24 25 21 H 0.000000 22 H 6.821651 0.000000 23 H 5.344513 4.700033 0.000000 24 C 7.297881 5.120671 2.109527 0.000000 25 C 7.712790 6.394106 2.574561 1.423067 0.000000 26 C 8.396063 5.206717 3.415928 1.418654 2.437195 27 C 9.035647 7.440702 3.936570 2.427532 1.364446 28 H 7.112651 6.677125 2.311162 2.162127 1.080566 29 C 9.626545 6.455743 4.538056 2.428641 2.799737 30 H 8.389044 4.521658 3.793596 2.169215 3.420827 31 C 9.923653 7.477813 4.748768 2.798181 2.398886 32 H 9.530609 8.410016 4.631042 3.417701 2.139293 33 H 10.470645 6.805524 5.493814 3.403736 3.877246 34 H 5.705497 6.157866 2.866463 3.091448 3.490474 35 Cl 7.055171 7.964911 4.164026 3.924917 3.682537 36 H 5.175374 2.854402 3.687635 4.357955 5.589368 37 O 11.176335 8.712211 6.030518 4.121453 3.570350 38 C 12.225860 9.165683 7.090089 5.045590 4.790402 39 H 13.124988 10.217944 7.990472 5.998936 5.579395 40 H 12.374780 8.734711 7.153197 5.089061 5.022204 41 H 12.122201 9.128630 7.178680 5.113983 5.025289 26 27 28 29 30 26 C 0.000000 27 C 2.797820 0.000000 28 H 3.413907 2.123055 0.000000 29 C 1.368621 2.447949 3.880110 0.000000 30 H 1.079249 3.877034 4.313297 2.112559 0.000000 31 C 2.401172 1.409712 3.383261 1.411489 3.376673 32 H 3.877049 1.079854 2.473670 3.415036 4.956188 33 H 2.122192 3.426860 4.957565 1.077651 2.426005 34 H 3.834611 4.445701 3.515786 4.708951 4.110138 35 Cl 4.561484 4.156633 3.669400 4.936837 5.127189 36 H 4.670317 6.744725 5.774815 6.001507 4.105966 37 O 3.636205 2.317616 4.438860 2.414766 4.519329 38 C 4.197660 3.658668 5.744868 2.830234 4.839625 39 H 5.243629 4.331523 6.454204 3.883336 5.918618 40 H 4.109524 4.025790 6.018179 2.803817 4.619120 41 H 4.145232 4.026659 6.012242 2.834531 4.658988 31 32 33 34 35 31 C 0.000000 32 H 2.147201 0.000000 33 H 2.169160 4.305465 0.000000 34 H 4.979197 5.111457 5.488454 0.000000 35 Cl 4.759915 4.501163 5.707691 1.937489 0.000000 36 H 6.929330 7.688836 6.486753 3.899533 5.819238 37 O 1.325497 2.515603 2.704263 6.115083 5.596471 38 C 2.393480 3.953013 2.530386 7.009609 6.560344 39 H 3.242019 4.382313 3.609804 7.885882 7.248839 40 H 2.711351 4.450644 2.315624 7.378839 7.189567 41 H 2.723279 4.438782 2.349553 6.702452 6.228919 36 37 38 39 40 36 H 0.000000 37 O 8.219463 0.000000 38 C 8.803167 1.437737 0.000000 39 H 9.858672 2.017079 1.084013 0.000000 40 H 8.698051 2.085468 1.088701 1.779775 0.000000 41 H 8.538389 2.083836 1.088815 1.780222 1.788541 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4021390 0.1584776 0.1214588 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1905.7746721044 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1905.6833886200 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53919 LenP2D= 109296. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.15D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000062 -0.000317 -0.001816 Rot= 1.000000 0.000090 -0.000033 -0.000015 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 27018003. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 2967. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2991 2942. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2967. Iteration 1 A^-1*A deviation from orthogonality is 3.53D-15 for 2981 504. Error on total polarization charges = 0.01956 SCF Done: E(RB3LYP) = -1383.68526187 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.58289496D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53919 LenP2D= 109296. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 39 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 42 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 120 vectors produced by pass 0 Test12= 7.35D-14 1.00D-09 XBig12= 1.41D-01 1.58D-01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 7.35D-14 1.00D-09 XBig12= 3.26D-02 4.59D-02. 120 vectors produced by pass 2 Test12= 7.35D-14 1.00D-09 XBig12= 4.19D-04 2.02D-03. 120 vectors produced by pass 3 Test12= 7.35D-14 1.00D-09 XBig12= 2.34D-06 1.83D-04. 120 vectors produced by pass 4 Test12= 7.35D-14 1.00D-09 XBig12= 6.48D-09 7.94D-06. 118 vectors produced by pass 5 Test12= 7.35D-14 1.00D-09 XBig12= 2.00D-11 3.41D-07. 45 vectors produced by pass 6 Test12= 7.35D-14 1.00D-09 XBig12= 4.53D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 763 with 126 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41894 -19.20117 -19.15912 -19.14471 -10.28672 Alpha occ. eigenvalues -- -10.26135 -10.24767 -10.23997 -10.23894 -10.22797 Alpha occ. eigenvalues -- -10.22072 -10.21729 -10.21476 -10.21187 -10.20619 Alpha occ. eigenvalues -- -10.20078 -10.19450 -10.18772 -10.17954 -10.17872 Alpha occ. eigenvalues -- -10.17536 -10.17305 -9.35181 -7.10818 -7.10739 Alpha occ. eigenvalues -- -7.10732 -1.11343 -1.06460 -1.05862 -0.90209 Alpha occ. eigenvalues -- -0.86314 -0.85027 -0.79898 -0.79258 -0.79031 Alpha occ. eigenvalues -- -0.75045 -0.74564 -0.72862 -0.71179 -0.68856 Alpha occ. eigenvalues -- -0.65439 -0.64051 -0.62801 -0.61244 -0.60864 Alpha occ. eigenvalues -- -0.57807 -0.56816 -0.54942 -0.54164 -0.52525 Alpha occ. eigenvalues -- -0.50813 -0.49951 -0.49715 -0.49408 -0.47772 Alpha occ. eigenvalues -- -0.47319 -0.46457 -0.46320 -0.45077 -0.44260 Alpha occ. eigenvalues -- -0.43514 -0.43142 -0.42134 -0.41876 -0.41490 Alpha occ. eigenvalues -- -0.40578 -0.39354 -0.38808 -0.37879 -0.37045 Alpha occ. eigenvalues -- -0.36673 -0.36174 -0.35530 -0.34889 -0.34350 Alpha occ. eigenvalues -- -0.33744 -0.29773 -0.28315 -0.27480 -0.26063 Alpha occ. eigenvalues -- -0.25740 -0.25180 -0.25066 -0.23439 Alpha virt. eigenvalues -- -0.12654 -0.04059 -0.02095 -0.00625 -0.00097 Alpha virt. eigenvalues -- 0.02985 0.04216 0.04567 0.05264 0.05919 Alpha virt. eigenvalues -- 0.06237 0.07183 0.07508 0.08619 0.09073 Alpha virt. eigenvalues -- 0.09292 0.09694 0.09880 0.10512 0.11104 Alpha virt. eigenvalues -- 0.11530 0.11965 0.12222 0.12501 0.12529 Alpha virt. eigenvalues -- 0.13411 0.13740 0.14254 0.14593 0.15227 Alpha virt. eigenvalues -- 0.15771 0.16702 0.17352 0.17539 0.18262 Alpha virt. eigenvalues -- 0.18906 0.19278 0.19572 0.19885 0.20568 Alpha virt. eigenvalues -- 0.20971 0.21365 0.21939 0.22023 0.22390 Alpha virt. eigenvalues -- 0.22755 0.23088 0.23697 0.24428 0.24509 Alpha virt. eigenvalues -- 0.25079 0.25480 0.25662 0.27031 0.27178 Alpha virt. eigenvalues -- 0.27958 0.28155 0.28841 0.29093 0.29997 Alpha virt. eigenvalues -- 0.30292 0.31050 0.31150 0.31701 0.32211 Alpha virt. eigenvalues -- 0.32502 0.32910 0.33314 0.33467 0.33910 Alpha virt. eigenvalues -- 0.34886 0.34991 0.35613 0.36034 0.36440 Alpha virt. eigenvalues -- 0.36536 0.36935 0.37201 0.37792 0.38062 Alpha virt. eigenvalues -- 0.38185 0.38827 0.39147 0.39655 0.39769 Alpha virt. eigenvalues -- 0.40610 0.40903 0.41037 0.41544 0.41747 Alpha virt. eigenvalues -- 0.41998 0.42333 0.42416 0.43262 0.43532 Alpha virt. eigenvalues -- 0.43828 0.43992 0.44085 0.44543 0.44722 Alpha virt. eigenvalues -- 0.45425 0.45855 0.46078 0.46431 0.46616 Alpha virt. eigenvalues -- 0.46817 0.47494 0.48030 0.48809 0.49220 Alpha virt. eigenvalues -- 0.49585 0.50056 0.50276 0.50609 0.51196 Alpha virt. eigenvalues -- 0.51625 0.51977 0.52518 0.52832 0.53375 Alpha virt. eigenvalues -- 0.54341 0.54711 0.56746 0.57399 0.58151 Alpha virt. eigenvalues -- 0.58711 0.58898 0.59601 0.60216 0.60802 Alpha virt. eigenvalues -- 0.61315 0.61657 0.61825 0.62338 0.63240 Alpha virt. eigenvalues -- 0.63688 0.63990 0.65050 0.65502 0.65874 Alpha virt. eigenvalues -- 0.66545 0.67077 0.67529 0.67653 0.68420 Alpha virt. eigenvalues -- 0.68584 0.69399 0.70403 0.70935 0.71550 Alpha virt. eigenvalues -- 0.71891 0.72435 0.73003 0.73193 0.74416 Alpha virt. eigenvalues -- 0.74549 0.74824 0.75583 0.76324 0.77035 Alpha virt. eigenvalues -- 0.77360 0.78192 0.78602 0.79663 0.79778 Alpha virt. eigenvalues -- 0.80476 0.81470 0.81858 0.82355 0.82741 Alpha virt. eigenvalues -- 0.83809 0.84065 0.84888 0.85262 0.85770 Alpha virt. eigenvalues -- 0.86546 0.86857 0.87674 0.88122 0.88749 Alpha virt. eigenvalues -- 0.88902 0.90179 0.91199 0.91468 0.92370 Alpha virt. eigenvalues -- 0.93062 0.93828 0.94027 0.94494 0.94834 Alpha virt. eigenvalues -- 0.95683 0.96002 0.96634 0.97425 0.97814 Alpha virt. eigenvalues -- 0.98213 0.98439 0.99239 0.99805 1.00340 Alpha virt. eigenvalues -- 1.00983 1.01211 1.02110 1.02653 1.03450 Alpha virt. eigenvalues -- 1.03983 1.04656 1.05111 1.05215 1.05794 Alpha virt. eigenvalues -- 1.07077 1.07124 1.07914 1.08974 1.09417 Alpha virt. eigenvalues -- 1.09769 1.10379 1.11960 1.13092 1.13635 Alpha virt. eigenvalues -- 1.13941 1.14536 1.15462 1.15647 1.15867 Alpha virt. eigenvalues -- 1.17231 1.17479 1.17963 1.18190 1.19249 Alpha virt. eigenvalues -- 1.20718 1.21202 1.21740 1.22077 1.22648 Alpha virt. eigenvalues -- 1.23000 1.23633 1.23875 1.24931 1.25130 Alpha virt. eigenvalues -- 1.25397 1.26767 1.28104 1.28544 1.29490 Alpha virt. eigenvalues -- 1.29603 1.29917 1.30108 1.31262 1.31447 Alpha virt. eigenvalues -- 1.32099 1.32771 1.33145 1.34302 1.34554 Alpha virt. eigenvalues -- 1.35324 1.35640 1.35698 1.36678 1.37219 Alpha virt. eigenvalues -- 1.37890 1.38350 1.39066 1.39758 1.40011 Alpha virt. eigenvalues -- 1.40506 1.41336 1.41570 1.41805 1.42140 Alpha virt. eigenvalues -- 1.43710 1.43809 1.44600 1.45407 1.45812 Alpha virt. eigenvalues -- 1.46701 1.47352 1.47982 1.48079 1.48758 Alpha virt. eigenvalues -- 1.49303 1.49943 1.50920 1.51189 1.51739 Alpha virt. eigenvalues -- 1.52795 1.53116 1.53361 1.54644 1.55231 Alpha virt. eigenvalues -- 1.55585 1.56145 1.57294 1.57589 1.58123 Alpha virt. eigenvalues -- 1.58750 1.58870 1.59800 1.60757 1.62114 Alpha virt. eigenvalues -- 1.62231 1.63563 1.64455 1.64568 1.66131 Alpha virt. eigenvalues -- 1.66437 1.67048 1.67131 1.67952 1.68860 Alpha virt. eigenvalues -- 1.70208 1.70235 1.70874 1.72161 1.73172 Alpha virt. eigenvalues -- 1.74552 1.75073 1.75910 1.76448 1.78382 Alpha virt. eigenvalues -- 1.79282 1.79990 1.81609 1.82082 1.83323 Alpha virt. eigenvalues -- 1.83636 1.84017 1.85250 1.86031 1.86662 Alpha virt. eigenvalues -- 1.88237 1.89147 1.89470 1.90759 1.91452 Alpha virt. eigenvalues -- 1.91920 1.92086 1.92906 1.93760 1.95825 Alpha virt. eigenvalues -- 1.96400 1.97050 1.97964 1.98597 1.99722 Alpha virt. eigenvalues -- 1.99997 2.01157 2.02109 2.02549 2.02980 Alpha virt. eigenvalues -- 2.04333 2.05888 2.06794 2.07432 2.08270 Alpha virt. eigenvalues -- 2.09700 2.10549 2.11930 2.13559 2.14206 Alpha virt. eigenvalues -- 2.15029 2.16049 2.16480 2.16706 2.16971 Alpha virt. eigenvalues -- 2.17514 2.18017 2.18529 2.19090 2.19922 Alpha virt. eigenvalues -- 2.20331 2.20663 2.22038 2.24410 2.24732 Alpha virt. eigenvalues -- 2.25502 2.25798 2.26423 2.27889 2.28261 Alpha virt. eigenvalues -- 2.28590 2.29656 2.31442 2.31762 2.32467 Alpha virt. eigenvalues -- 2.33860 2.34405 2.35854 2.36587 2.37412 Alpha virt. eigenvalues -- 2.38768 2.39437 2.40290 2.41685 2.42194 Alpha virt. eigenvalues -- 2.43658 2.44887 2.45873 2.47982 2.49267 Alpha virt. eigenvalues -- 2.49510 2.51421 2.52213 2.53421 2.54358 Alpha virt. eigenvalues -- 2.54859 2.57003 2.57967 2.59168 2.59569 Alpha virt. eigenvalues -- 2.61430 2.61701 2.63140 2.64219 2.64338 Alpha virt. eigenvalues -- 2.66255 2.67230 2.67447 2.68087 2.68451 Alpha virt. eigenvalues -- 2.69108 2.70232 2.71003 2.72015 2.72240 Alpha virt. eigenvalues -- 2.72864 2.73311 2.74423 2.74734 2.74905 Alpha virt. eigenvalues -- 2.76150 2.76578 2.76844 2.77508 2.78174 Alpha virt. eigenvalues -- 2.78768 2.79256 2.79651 2.80485 2.80792 Alpha virt. eigenvalues -- 2.81514 2.82480 2.83305 2.83832 2.83959 Alpha virt. eigenvalues -- 2.85072 2.85466 2.85889 2.86298 2.86929 Alpha virt. eigenvalues -- 2.87553 2.88365 2.88583 2.89973 2.90976 Alpha virt. eigenvalues -- 2.91136 2.92376 2.93422 2.94058 2.94918 Alpha virt. eigenvalues -- 2.95221 2.95586 2.96499 2.96989 2.97316 Alpha virt. eigenvalues -- 2.98152 2.98269 2.98933 2.99777 3.00463 Alpha virt. eigenvalues -- 3.00961 3.01775 3.02313 3.02902 3.03194 Alpha virt. eigenvalues -- 3.03226 3.03964 3.04658 3.04862 3.05187 Alpha virt. eigenvalues -- 3.05977 3.06617 3.06847 3.07465 3.08103 Alpha virt. eigenvalues -- 3.08553 3.09016 3.10656 3.11418 3.11693 Alpha virt. eigenvalues -- 3.12688 3.12976 3.13141 3.13966 3.14177 Alpha virt. eigenvalues -- 3.14476 3.15429 3.15968 3.16490 3.17220 Alpha virt. eigenvalues -- 3.18181 3.18599 3.19104 3.19862 3.20141 Alpha virt. eigenvalues -- 3.20672 3.21137 3.22254 3.22484 3.22744 Alpha virt. eigenvalues -- 3.23229 3.24173 3.25576 3.25706 3.26043 Alpha virt. eigenvalues -- 3.26473 3.27212 3.28125 3.28585 3.28754 Alpha virt. eigenvalues -- 3.29539 3.29957 3.30527 3.30746 3.31443 Alpha virt. eigenvalues -- 3.32144 3.33627 3.34318 3.34400 3.35214 Alpha virt. eigenvalues -- 3.36041 3.36318 3.37186 3.37715 3.38197 Alpha virt. eigenvalues -- 3.38686 3.38866 3.39745 3.40437 3.40881 Alpha virt. eigenvalues -- 3.41931 3.42504 3.43699 3.44177 3.44918 Alpha virt. eigenvalues -- 3.45352 3.45797 3.46473 3.46871 3.47254 Alpha virt. eigenvalues -- 3.48144 3.48735 3.49317 3.49524 3.51041 Alpha virt. eigenvalues -- 3.51178 3.51484 3.52436 3.53155 3.53620 Alpha virt. eigenvalues -- 3.54741 3.55527 3.55882 3.56594 3.57530 Alpha virt. eigenvalues -- 3.58339 3.58471 3.58867 3.60286 3.60500 Alpha virt. eigenvalues -- 3.61662 3.62630 3.63322 3.63479 3.64304 Alpha virt. eigenvalues -- 3.65802 3.66414 3.66924 3.67674 3.68385 Alpha virt. eigenvalues -- 3.68608 3.69390 3.69642 3.70754 3.71866 Alpha virt. eigenvalues -- 3.73078 3.73676 3.73949 3.74744 3.75186 Alpha virt. eigenvalues -- 3.76262 3.77016 3.77287 3.77690 3.78858 Alpha virt. eigenvalues -- 3.79327 3.80088 3.80429 3.80812 3.81038 Alpha virt. eigenvalues -- 3.81701 3.82784 3.83553 3.84271 3.84955 Alpha virt. eigenvalues -- 3.85251 3.85380 3.85997 3.87379 3.87810 Alpha virt. eigenvalues -- 3.88296 3.88683 3.89332 3.89995 3.91101 Alpha virt. eigenvalues -- 3.91582 3.92492 3.93409 3.94332 3.94906 Alpha virt. eigenvalues -- 3.95135 3.96183 3.96326 3.97253 3.97650 Alpha virt. eigenvalues -- 3.98491 3.99027 4.00237 4.00709 4.01658 Alpha virt. eigenvalues -- 4.03219 4.03697 4.04062 4.05214 4.05882 Alpha virt. eigenvalues -- 4.07030 4.07356 4.07700 4.08056 4.09080 Alpha virt. eigenvalues -- 4.09899 4.10372 4.10721 4.11312 4.12017 Alpha virt. eigenvalues -- 4.13005 4.14438 4.14991 4.15401 4.16961 Alpha virt. eigenvalues -- 4.17507 4.17966 4.18415 4.19357 4.19990 Alpha virt. eigenvalues -- 4.20662 4.20761 4.21115 4.22128 4.22750 Alpha virt. eigenvalues -- 4.23277 4.23623 4.24150 4.25136 4.25504 Alpha virt. eigenvalues -- 4.26080 4.26639 4.27217 4.28260 4.29430 Alpha virt. eigenvalues -- 4.29779 4.29925 4.30852 4.31538 4.32114 Alpha virt. eigenvalues -- 4.32829 4.34082 4.34911 4.35754 4.36575 Alpha virt. eigenvalues -- 4.37494 4.38807 4.39858 4.40600 4.41885 Alpha virt. eigenvalues -- 4.42678 4.43619 4.44963 4.46196 4.47676 Alpha virt. eigenvalues -- 4.48688 4.50252 4.50386 4.50790 4.51814 Alpha virt. eigenvalues -- 4.52468 4.53123 4.54207 4.54926 4.55817 Alpha virt. eigenvalues -- 4.56491 4.57502 4.58999 4.60011 4.62072 Alpha virt. eigenvalues -- 4.63004 4.63784 4.65046 4.66187 4.67375 Alpha virt. eigenvalues -- 4.67542 4.68381 4.68982 4.69550 4.71018 Alpha virt. eigenvalues -- 4.71680 4.71954 4.72711 4.73562 4.73713 Alpha virt. eigenvalues -- 4.74624 4.75967 4.76969 4.77609 4.78165 Alpha virt. eigenvalues -- 4.80219 4.80605 4.81448 4.82230 4.83546 Alpha virt. eigenvalues -- 4.85262 4.86340 4.88810 4.90283 4.90933 Alpha virt. eigenvalues -- 4.92097 4.93164 4.94835 4.95728 4.96254 Alpha virt. eigenvalues -- 4.96608 4.97525 4.98772 4.99796 5.00784 Alpha virt. eigenvalues -- 5.01737 5.02538 5.03195 5.05297 5.07030 Alpha virt. eigenvalues -- 5.08516 5.11004 5.11476 5.12835 5.13484 Alpha virt. eigenvalues -- 5.14402 5.15339 5.16288 5.17499 5.18917 Alpha virt. eigenvalues -- 5.19985 5.20842 5.22535 5.23910 5.24740 Alpha virt. eigenvalues -- 5.25183 5.26528 5.26856 5.29099 5.29865 Alpha virt. eigenvalues -- 5.30960 5.31861 5.32440 5.34403 5.34775 Alpha virt. eigenvalues -- 5.36145 5.37541 5.38562 5.38823 5.40823 Alpha virt. eigenvalues -- 5.41767 5.43417 5.44617 5.45734 5.47994 Alpha virt. eigenvalues -- 5.49465 5.51823 5.52882 5.53941 5.55240 Alpha virt. eigenvalues -- 5.55378 5.56101 5.56971 5.59432 5.60118 Alpha virt. eigenvalues -- 5.62091 5.63654 5.65053 5.67136 5.68359 Alpha virt. eigenvalues -- 5.70286 5.71624 5.73303 5.74232 5.76442 Alpha virt. eigenvalues -- 5.78734 5.80365 5.85093 5.86092 5.89696 Alpha virt. eigenvalues -- 5.91356 5.94087 5.96913 5.99329 6.04035 Alpha virt. eigenvalues -- 6.05696 6.08877 6.09609 6.17587 6.25825 Alpha virt. eigenvalues -- 6.27604 6.31758 6.38289 6.39582 6.42962 Alpha virt. eigenvalues -- 6.49354 6.57379 6.67212 6.72068 6.78978 Alpha virt. eigenvalues -- 6.81598 6.83540 6.86104 6.90614 6.91061 Alpha virt. eigenvalues -- 6.93254 6.94233 7.05154 7.17382 7.28669 Alpha virt. eigenvalues -- 7.35322 7.41143 7.46586 7.47700 7.58283 Alpha virt. eigenvalues -- 8.13207 8.13530 8.16739 8.20073 8.27108 Alpha virt. eigenvalues -- 10.77998 10.82628 10.98925 22.60965 22.79089 Alpha virt. eigenvalues -- 22.97633 23.07824 23.11033 23.13817 23.16275 Alpha virt. eigenvalues -- 23.20919 23.21661 23.25958 23.27439 23.28644 Alpha virt. eigenvalues -- 23.33988 23.40336 23.48662 23.55879 24.02004 Alpha virt. eigenvalues -- 24.05707 24.87455 44.25389 44.31712 44.45667 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.386055 0.074161 0.180614 -0.248550 0.132972 0.307079 2 C 0.074161 6.115129 -0.180566 0.268624 -0.253135 0.132789 3 C 0.180614 -0.180566 5.620501 0.055432 0.248177 -0.238071 4 C -0.248550 0.268624 0.055432 5.482539 0.158256 0.153814 5 C 0.132972 -0.253135 0.248177 0.158256 5.225180 0.292785 6 C 0.307079 0.132789 -0.238071 0.153814 0.292785 5.144180 7 C -0.086590 0.185624 -0.046550 -0.007263 -0.001968 0.005020 8 O 0.033766 -0.129982 0.002206 -0.000328 0.000517 -0.000166 9 C -0.003053 0.002021 0.001228 0.000069 -0.000021 -0.000002 10 C 0.001274 -0.000307 0.002998 -0.000119 0.000052 -0.000071 11 C 0.034143 0.101574 -0.085118 0.010777 -0.002139 0.000819 12 C -0.009598 -0.051296 -0.016028 -0.006909 0.001280 -0.000256 13 O 0.005285 -0.148974 0.361068 -0.079155 0.011350 -0.002030 14 H 0.442725 -0.058154 0.013533 -0.006392 0.013355 -0.039780 15 H -0.011349 0.036718 -0.104136 0.450671 -0.071269 0.022825 16 H 0.008354 -0.003033 0.009850 -0.034620 0.424736 -0.036059 17 H -0.000182 -0.000457 0.000008 0.000001 -0.000001 0.000003 18 H 0.000893 -0.002544 0.000533 -0.000054 0.000009 0.000003 19 H -0.000833 0.002476 0.000002 0.000004 -0.000004 -0.000033 20 H -0.000806 0.002060 0.000640 0.000171 -0.000029 0.000058 21 H -0.044482 0.013014 -0.004199 0.011741 -0.040168 0.433620 22 H 0.000419 -0.003220 0.000265 -0.000009 0.000001 0.000021 23 H -0.003941 0.003036 0.000431 0.006741 -0.001308 0.000982 24 C 0.001605 -0.016188 0.015214 -0.003790 0.000971 -0.000517 25 C -0.000157 0.002134 -0.000294 0.000776 -0.000124 0.000045 26 C -0.000200 -0.003816 0.005647 0.000364 -0.000001 0.000000 27 C 0.000023 -0.000677 -0.000034 -0.000185 0.000038 -0.000009 28 H -0.000081 0.000276 0.000193 0.000697 -0.000077 0.000021 29 C 0.000006 -0.000091 -0.000280 -0.000039 0.000003 -0.000001 30 H -0.000012 -0.000206 0.000253 0.000007 0.000001 -0.000000 31 C -0.000003 0.000054 0.000144 0.000020 -0.000002 0.000001 32 H 0.000000 -0.000002 -0.000002 -0.000002 0.000000 -0.000000 33 H 0.000000 0.000001 -0.000004 -0.000000 0.000000 -0.000000 34 H 0.000968 0.007774 -0.027900 -0.012110 0.003725 -0.000694 35 Cl -0.000560 0.000957 -0.003524 -0.007594 -0.005699 0.000619 36 H -0.003024 -0.072378 0.009892 0.001433 -0.000400 0.001084 37 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 40 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.086590 0.033766 -0.003053 0.001274 0.034143 -0.009598 2 C 0.185624 -0.129982 0.002021 -0.000307 0.101574 -0.051296 3 C -0.046550 0.002206 0.001228 0.002998 -0.085118 -0.016028 4 C -0.007263 -0.000328 0.000069 -0.000119 0.010777 -0.006909 5 C -0.001968 0.000517 -0.000021 0.000052 -0.002139 0.001280 6 C 0.005020 -0.000166 -0.000002 -0.000071 0.000819 -0.000256 7 C 4.970566 0.331956 -0.033826 -0.042843 0.069312 0.056160 8 O 0.331956 8.034379 0.289496 -0.057205 -0.109872 0.026203 9 C -0.033826 0.289496 4.708311 0.295302 -0.074500 0.011397 10 C -0.042843 -0.057205 0.295302 4.984083 0.301949 -0.027421 11 C 0.069312 -0.109872 -0.074500 0.301949 5.524885 -0.002935 12 C 0.056160 0.026203 0.011397 -0.027421 -0.002935 5.453036 13 O 0.003474 0.000001 0.000464 0.001366 0.029414 -0.012636 14 H -0.015097 0.024744 -0.000618 0.000260 0.002533 -0.000461 15 H -0.001402 0.000008 -0.000002 -0.000009 0.000707 0.000233 16 H 0.000248 0.000001 0.000000 0.000001 -0.000015 -0.000005 17 H 0.013027 0.004788 -0.020136 0.411908 -0.036958 -0.001048 18 H 0.001015 0.006313 -0.029198 0.414578 -0.056460 0.014698 19 H 0.004037 -0.037721 0.403833 -0.017012 0.012705 -0.001515 20 H -0.021516 0.002475 0.000977 -0.030818 0.418329 -0.008729 21 H -0.000329 -0.000161 0.000001 -0.000007 -0.000025 0.000020 22 H 0.003277 -0.040377 0.426355 -0.060416 -0.027949 0.005960 23 H -0.004872 0.002010 0.000651 -0.001931 -0.044145 0.402199 24 C 0.011955 -0.000330 0.000820 0.010205 -0.023079 0.228887 25 C -0.001637 0.000037 -0.000048 0.000086 0.010395 -0.040116 26 C -0.000198 0.000154 0.000587 -0.004354 -0.026285 -0.111963 27 C 0.000420 0.000002 0.000003 0.000409 -0.003147 -0.021327 28 H -0.000116 0.000000 0.000005 -0.000039 0.000820 -0.003083 29 C 0.000027 0.000001 -0.000009 0.000240 0.000955 0.011958 30 H 0.000007 0.000035 0.000141 -0.001180 -0.000523 -0.002285 31 C -0.000067 0.000000 -0.000000 0.000015 -0.000466 -0.004658 32 H 0.000001 0.000000 0.000000 -0.000002 0.000019 -0.000438 33 H 0.000002 -0.000000 -0.000000 -0.000001 0.000119 -0.000536 34 H -0.002370 0.000000 -0.000021 0.000013 -0.002482 0.002336 35 Cl 0.000994 -0.000000 0.000003 -0.000001 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-0.000250 0.001092 27 C 0.000549 0.000000 -0.000149 0.000000 0.000035 -0.000024 28 H -0.000740 -0.000001 0.000070 -0.000001 -0.000004 0.000017 29 C 0.000469 0.000000 -0.000008 0.000000 -0.000071 -0.000013 30 H -0.000219 -0.000000 -0.000001 0.000000 0.000437 0.000025 31 C 0.000094 -0.000000 0.000015 -0.000000 -0.000032 0.000019 32 H -0.000001 0.000000 -0.000002 0.000000 0.000001 -0.000001 33 H -0.000004 0.000000 -0.000000 0.000000 0.000006 -0.000001 34 H 0.309416 0.000034 0.000291 -0.000038 0.000003 -0.000001 35 Cl -0.057846 -0.000002 0.040984 -0.000172 -0.000000 0.000001 36 H 0.001897 0.001339 0.000081 -0.000002 -0.000024 0.000478 37 O -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 38 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 41 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 19 20 21 22 23 24 1 C -0.000833 -0.000806 -0.044482 0.000419 -0.003941 0.001605 2 C 0.002476 0.002060 0.013014 -0.003220 0.003036 -0.016188 3 C 0.000002 0.000640 -0.004199 0.000265 0.000431 0.015214 4 C 0.000004 0.000171 0.011741 -0.000009 0.006741 -0.003790 5 C -0.000004 -0.000029 -0.040168 0.000001 -0.001308 0.000971 6 C -0.000033 0.000058 0.433620 0.000021 0.000982 -0.000517 7 C 0.004037 -0.021516 -0.000329 0.003277 -0.004872 0.011955 8 O -0.037721 0.002475 -0.000161 -0.040377 0.002010 -0.000330 9 C 0.403833 0.000977 0.000001 0.426355 0.000651 0.000820 10 C -0.017012 -0.030818 -0.000007 -0.060416 -0.001931 0.010205 11 C 0.012705 0.418329 -0.000025 -0.027949 -0.044145 -0.023079 12 C -0.001515 -0.008729 0.000020 0.005960 0.402199 0.228887 13 O 0.000007 0.000027 0.000014 -0.000022 -0.014980 -0.005875 14 H -0.000486 -0.000044 -0.004353 0.000203 -0.000072 0.000049 15 H 0.000000 0.000003 -0.000008 0.000000 0.000237 -0.001306 16 H -0.000000 0.000000 -0.003839 0.000000 -0.000001 0.000009 17 H 0.001380 -0.008446 0.000000 -0.002679 0.000110 0.003479 18 H -0.011840 0.005790 -0.000001 0.008626 0.001860 -0.005446 19 H 0.589569 -0.000468 0.000001 -0.043916 -0.000102 0.000032 20 H -0.000468 0.564217 0.000000 0.004182 0.003243 -0.017561 21 H 0.000001 0.000000 0.493684 -0.000000 0.000002 -0.000002 22 H -0.043916 0.004182 -0.000000 0.635766 0.000169 -0.000441 23 H -0.000102 0.003243 0.000002 0.000169 0.471948 -0.022436 24 C 0.000032 -0.017561 -0.000002 -0.000441 -0.022436 5.374121 25 C -0.000004 0.000289 0.000000 0.000008 -0.003587 0.250048 26 C -0.000004 0.002368 -0.000000 0.000074 0.015276 0.213014 27 C 0.000000 -0.000073 -0.000000 -0.000000 -0.001435 0.065831 28 H 0.000000 0.000031 0.000000 -0.000000 0.004725 -0.041565 29 C 0.000000 0.001254 -0.000000 0.000008 -0.001288 0.079822 30 H -0.000005 0.002989 -0.000000 0.000061 0.000219 -0.021122 31 C -0.000000 0.000048 0.000000 0.000001 0.000724 -0.135005 32 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000076 0.012466 33 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.008698 34 H -0.000000 -0.000194 -0.000007 0.000000 -0.000750 0.000232 35 Cl 0.000000 0.000013 0.000003 -0.000000 -0.000560 0.015451 36 H -0.001563 -0.006155 0.000011 0.008902 0.000906 0.000390 37 O -0.000000 0.000000 0.000000 -0.000000 0.000001 -0.001968 38 C -0.000000 0.000001 0.000000 0.000000 0.000000 0.000888 39 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000075 40 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000445 41 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000073 25 26 27 28 29 30 1 C -0.000157 -0.000200 0.000023 -0.000081 0.000006 -0.000012 2 C 0.002134 -0.003816 -0.000677 0.000276 -0.000091 -0.000206 3 C -0.000294 0.005647 -0.000034 0.000193 -0.000280 0.000253 4 C 0.000776 0.000364 -0.000185 0.000697 -0.000039 0.000007 5 C -0.000124 -0.000001 0.000038 -0.000077 0.000003 0.000001 6 C 0.000045 0.000000 -0.000009 0.000021 -0.000001 -0.000000 7 C -0.001637 -0.000198 0.000420 -0.000116 0.000027 0.000007 8 O 0.000037 0.000154 0.000002 0.000000 0.000001 0.000035 9 C -0.000048 0.000587 0.000003 0.000005 -0.000009 0.000141 10 C 0.000086 -0.004354 0.000409 -0.000039 0.000240 -0.001180 11 C 0.010395 -0.026285 -0.003147 0.000820 0.000955 -0.000523 12 C -0.040116 -0.111963 -0.021327 -0.003083 0.011958 -0.002285 13 O 0.000272 0.002112 0.000549 -0.000740 0.000469 -0.000219 14 H -0.000003 -0.000002 0.000000 -0.000001 0.000000 -0.000000 15 H 0.000474 -0.000066 -0.000149 0.000070 -0.000008 -0.000001 16 H -0.000002 0.000000 0.000000 -0.000001 0.000000 0.000000 17 H 0.000188 -0.000250 0.000035 -0.000004 -0.000071 0.000437 18 H -0.000054 0.001092 -0.000024 0.000017 -0.000013 0.000025 19 H -0.000004 -0.000004 0.000000 0.000000 0.000000 -0.000005 20 H 0.000289 0.002368 -0.000073 0.000031 0.001254 0.002989 21 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000008 0.000074 -0.000000 -0.000000 0.000008 0.000061 23 H -0.003587 0.015276 -0.001435 0.004725 -0.001288 0.000219 24 C 0.250048 0.213014 0.065831 -0.041565 0.079822 -0.021122 25 C 5.165639 0.036058 0.321721 0.427635 -0.108441 0.001479 26 C 0.036058 5.383864 -0.122648 0.010254 0.193017 0.410547 27 C 0.321721 -0.122648 5.176013 -0.032462 0.110638 0.001770 28 H 0.427635 0.010254 -0.032462 0.482256 -0.004655 -0.000274 29 C -0.108441 0.193017 0.110638 -0.004655 5.368242 -0.012241 30 H 0.001479 0.410547 0.001770 -0.000274 -0.012241 0.463467 31 C 0.077164 0.169015 0.268997 0.012356 0.151541 0.001051 32 H -0.032270 -0.006429 0.436132 -0.006544 0.017515 0.000058 33 H -0.000321 -0.027450 0.004204 0.000021 0.435033 -0.002535 34 H 0.001396 0.001037 0.000160 -0.000273 -0.000241 0.000179 35 Cl -0.032255 0.008528 0.029651 0.003280 0.000421 0.000190 36 H 0.000068 0.000481 -0.000003 0.000001 -0.000004 0.000107 37 O 0.001713 0.013900 -0.051447 -0.000136 -0.084497 -0.000073 38 C -0.000349 -0.005620 0.001478 0.000022 -0.007944 -0.000098 39 H 0.000108 0.000518 -0.001073 0.000000 -0.000991 0.000002 40 H -0.000536 -0.002726 0.003158 -0.000003 0.005249 -0.000031 41 H 0.000018 -0.001471 0.001170 -0.000001 0.003838 0.000009 31 32 33 34 35 36 1 C -0.000003 0.000000 0.000000 0.000968 -0.000560 -0.003024 2 C 0.000054 -0.000002 0.000001 0.007774 0.000957 -0.072378 3 C 0.000144 -0.000002 -0.000004 -0.027900 -0.003524 0.009892 4 C 0.000020 -0.000002 -0.000000 -0.012110 -0.007594 0.001433 5 C -0.000002 0.000000 0.000000 0.003725 -0.005699 -0.000400 6 C 0.000001 -0.000000 -0.000000 -0.000694 0.000619 0.001084 7 C -0.000067 0.000001 0.000002 -0.002370 0.000994 0.455287 8 O 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.037083 9 C -0.000000 0.000000 -0.000000 -0.000021 0.000003 -0.000903 10 C 0.000015 -0.000002 -0.000001 0.000013 -0.000001 0.007254 11 C -0.000466 0.000019 0.000119 -0.002482 -0.000004 -0.102011 12 C -0.004658 -0.000438 -0.000536 0.002336 -0.011810 0.015425 13 O 0.000094 -0.000001 -0.000004 0.309416 -0.057846 0.001897 14 H -0.000000 0.000000 0.000000 0.000034 -0.000002 0.001339 15 H 0.000015 -0.000002 -0.000000 0.000291 0.040984 0.000081 16 H -0.000000 0.000000 0.000000 -0.000038 -0.000172 -0.000002 17 H -0.000032 0.000001 0.000006 0.000003 -0.000000 -0.000024 18 H 0.000019 -0.000001 -0.000001 -0.000001 0.000001 0.000478 19 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.001563 20 H 0.000048 -0.000000 -0.000002 -0.000194 0.000013 -0.006155 21 H 0.000000 -0.000000 -0.000000 -0.000007 0.000003 0.000011 22 H 0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.008902 23 H 0.000724 -0.000076 0.000000 -0.000750 -0.000560 0.000906 24 C -0.135005 0.012466 0.008698 0.000232 0.015451 0.000390 25 C 0.077164 -0.032270 -0.000321 0.001396 -0.032255 0.000068 26 C 0.169015 -0.006429 -0.027450 0.001037 0.008528 0.000481 27 C 0.268997 0.436132 0.004204 0.000160 0.029651 -0.000003 28 H 0.012356 -0.006544 0.000021 -0.000273 0.003280 0.000001 29 C 0.151541 0.017515 0.435033 -0.000241 0.000421 -0.000004 30 H 0.001051 0.000058 -0.002535 0.000179 0.000190 0.000107 31 C 4.937506 -0.069439 -0.039947 0.000079 -0.006813 0.000003 32 H -0.069439 0.487885 -0.000005 0.000005 0.000598 0.000000 33 H -0.039947 -0.000005 0.473162 -0.000003 0.000005 -0.000000 34 H 0.000079 0.000005 -0.000003 0.386327 0.094695 0.000008 35 Cl -0.006813 0.000598 0.000005 0.094695 17.743814 0.000001 36 H 0.000003 0.000000 -0.000000 0.000008 0.000001 0.614335 37 O 0.402739 0.010714 -0.008171 -0.000000 -0.000026 0.000000 38 C -0.057720 -0.000429 0.003442 -0.000000 -0.000023 0.000000 39 H 0.003347 -0.000218 -0.000529 -0.000000 0.000000 0.000000 40 H -0.008959 0.000181 0.001750 0.000000 0.000001 0.000000 41 H -0.007257 0.000117 0.001106 -0.000000 0.000001 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 4 C 0.000000 0.000000 0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000002 -0.000000 -0.000000 0.000001 12 C 0.000084 0.000055 -0.000001 0.000002 -0.000005 13 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H 0.000000 0.000001 0.000000 0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.001968 0.000888 -0.000075 0.000445 0.000073 25 C 0.001713 -0.000349 0.000108 -0.000536 0.000018 26 C 0.013900 -0.005620 0.000518 -0.002726 -0.001471 27 C -0.051447 0.001478 -0.001073 0.003158 0.001170 28 H -0.000136 0.000022 0.000000 -0.000003 -0.000001 29 C -0.084497 -0.007944 -0.000991 0.005249 0.003838 30 H -0.000073 -0.000098 0.000002 -0.000031 0.000009 31 C 0.402739 -0.057720 0.003347 -0.008959 -0.007257 32 H 0.010714 -0.000429 -0.000218 0.000181 0.000117 33 H -0.008171 0.003442 -0.000529 0.001750 0.001106 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000026 -0.000023 0.000000 0.000001 0.000001 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.827835 0.233219 -0.027406 -0.037827 -0.037098 38 C 0.233219 4.762118 0.404248 0.408728 0.410503 39 H -0.027406 0.404248 0.519884 -0.019100 -0.018925 40 H -0.037827 0.408728 -0.019100 0.546798 -0.033227 41 H -0.037098 0.410503 -0.018925 -0.033227 0.542759 Mulliken charges: 1 1 C -0.196920 2 C -0.023394 3 C 0.177877 4 C -0.195015 5 C -0.137059 6 C -0.178079 7 C 0.154237 8 O -0.345866 9 C 0.020671 10 C -0.188255 11 C 0.078661 12 C 0.105126 13 O -0.370083 14 H 0.142364 15 H 0.109800 16 H 0.149606 17 H 0.105418 18 H 0.102071 19 H 0.101461 20 H 0.085675 21 H 0.145470 22 H 0.084733 23 H 0.186014 24 C 0.002003 25 C -0.077554 26 C -0.154426 27 C -0.187710 28 H 0.147375 29 C -0.159422 30 H 0.157771 31 C 0.305437 32 H 0.150169 33 H 0.151963 34 H 0.238404 35 Cl -0.813317 36 H 0.104167 37 O -0.241550 38 C -0.152521 39 H 0.140211 40 H 0.136099 41 H 0.138389 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.054556 2 C -0.023394 3 C 0.177877 4 C -0.085215 5 C 0.012547 6 C -0.032608 7 C 0.258404 8 O -0.345866 9 C 0.206864 10 C 0.019234 11 C 0.164336 12 C 0.291140 13 O -0.131679 24 C 0.002003 25 C 0.069820 26 C 0.003345 27 C -0.037541 29 C -0.007459 31 C 0.305437 35 Cl -0.813317 37 O -0.241550 38 C 0.262178 APT charges: 1 1 C -0.778603 2 C -0.250638 3 C -0.282301 4 C -0.460008 5 C -0.694376 6 C -0.770702 7 C -0.330492 8 O -0.247751 9 C -1.015508 10 C -0.587073 11 C -0.122654 12 C -0.044189 13 O -0.492403 14 H 0.685105 15 H 0.398740 16 H 1.060546 17 H 0.379178 18 H 0.267501 19 H 0.742814 20 H 0.288106 21 H 1.161020 22 H 0.463361 23 H 0.354959 24 C -0.327920 25 C -0.594462 26 C -0.619562 27 C -0.547380 28 H 0.330922 29 C -0.434822 30 H 0.325894 31 C -0.012143 32 H 0.805456 33 H 0.781556 34 H 0.259924 35 Cl -0.712660 36 H 0.426734 37 O 0.286332 38 C -1.349665 39 H 1.206000 40 H 0.269434 41 H 0.181732 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.093498 2 C -0.250638 3 C -0.282301 4 C -0.061268 5 C 0.366170 6 C 0.390317 7 C 0.096242 8 O -0.247751 9 C 0.190668 10 C 0.059607 11 C 0.165452 12 C 0.310769 13 O -0.232479 24 C -0.327920 25 C -0.263541 26 C -0.293668 27 C 0.258076 29 C 0.346734 31 C -0.012143 35 Cl -0.712660 37 O 0.286332 38 C 0.307500 Electronic spatial extent (au): = 8742.0820 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3242 Y= 15.6461 Z= 1.8752 Tot= 16.9798 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.7099 YY= -171.4996 ZZ= -133.3286 XY= -15.0121 XZ= 8.5195 YZ= -12.8244 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 36.4695 YY= -37.3202 ZZ= 0.8507 XY= -15.0121 XZ= 8.5195 YZ= -12.8244 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -320.0226 YYY= 379.0440 ZZZ= 13.9210 XYY= 51.9565 XXY= 70.6828 XXZ= -23.7502 XZZ= -27.4272 YZZ= 70.2103 YYZ= 36.1452 XYZ= 11.9519 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6181.0235 YYYY= -3749.4089 ZZZZ= -534.1897 XXXY= -147.7883 XXXZ= 389.5269 YYYX= -139.8267 YYYZ= -116.7882 ZZZX= -18.2853 ZZZY= -30.8872 XXYY= -1857.1711 XXZZ= -1399.2512 YYZZ= -644.0096 XXYZ= -62.6020 YYXZ= 4.8001 ZZXY= 38.6952 N-N= 1.905683388620D+03 E-N=-7.057026245232D+03 KE= 1.378343851670D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 588.662 17.198 363.344 18.965 -28.744 286.422 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53919 LenP2D= 109296. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084996 0.000026415 0.000083111 2 6 -0.000005992 -0.000001568 0.000004096 3 6 0.000006860 -0.000012045 -0.000041648 4 6 0.000027307 -0.000011614 -0.000012368 5 6 -0.000043183 0.000024399 0.000060335 6 6 -0.000066018 0.000026488 0.000127796 7 6 -0.000017558 -0.000016084 -0.000077512 8 8 -0.000035101 -0.000027047 -0.000201585 9 6 0.000033143 0.000013448 -0.000100734 10 6 0.000098495 0.000010845 0.000028936 11 6 0.000009825 0.000040118 0.000009230 12 6 0.000005645 0.000020502 0.000024663 13 8 0.000051790 -0.000036915 -0.000112403 14 1 -0.000098807 0.000032902 0.000129981 15 1 0.000045166 -0.000017033 -0.000063122 16 1 -0.000026092 0.000024151 0.000085805 17 1 0.000109230 -0.000000425 0.000118768 18 1 0.000188382 -0.000007711 -0.000031676 19 1 0.000095974 -0.000010694 -0.000173363 20 1 -0.000020028 0.000066158 0.000043810 21 1 -0.000114051 0.000051668 0.000191584 22 1 -0.000049550 -0.000012716 -0.000062872 23 1 -0.000002891 -0.000005027 -0.000033125 24 6 -0.000019974 0.000027175 0.000019598 25 6 0.000019365 -0.000031950 -0.000034269 26 6 -0.000010978 0.000081462 0.000059157 27 6 0.000008936 -0.000062741 -0.000035844 28 1 0.000019197 -0.000071680 -0.000065364 29 6 -0.000026903 0.000053507 0.000060379 30 1 -0.000040459 0.000133291 0.000108962 31 6 0.000010556 -0.000012049 -0.000002133 32 1 0.000033438 -0.000110604 -0.000083138 33 1 -0.000022960 0.000098275 0.000092540 34 1 0.000031647 -0.000029857 -0.000114261 35 17 0.000000296 -0.000018057 -0.000049188 36 1 -0.000099366 -0.000109631 -0.000021147 37 8 0.000015974 -0.000043889 -0.000020865 38 6 -0.000008832 -0.000018304 0.000009247 39 1 0.000014627 -0.000068213 -0.000008433 40 1 -0.000038732 -0.000039218 0.000078082 41 1 0.000006618 0.000044267 0.000008969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201585 RMS 0.000064649 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 40 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 1.49796 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.212851 -0.403340 0.277343 2 6 0 2.937858 -0.321128 -0.275222 3 6 0 2.209403 -1.502920 -0.452987 4 6 0 2.733211 -2.734510 -0.066566 5 6 0 4.010646 -2.793124 0.473987 6 6 0 4.753636 -1.629892 0.646438 7 6 0 2.357831 0.983598 -0.754479 8 8 0 3.139394 2.067112 -0.261103 9 6 0 2.293343 3.195416 -0.074160 10 6 0 0.995124 2.612094 0.462988 11 6 0 0.860706 1.321273 -0.392278 12 6 0 0.101511 0.322918 0.364454 13 8 0 0.968278 -1.373920 -0.990800 14 1 0 4.781339 0.504319 0.411808 15 1 0 2.135734 -3.625368 -0.198175 16 1 0 4.423928 -3.750806 0.760496 17 1 0 0.133104 3.262124 0.337131 18 1 0 1.100865 2.369211 1.519884 19 1 0 2.785887 3.872442 0.619895 20 1 0 0.345426 1.573583 -1.314078 21 1 0 5.749895 -1.676203 1.063852 22 1 0 2.123618 3.713582 -1.024136 23 1 0 0.633187 -0.167608 1.171296 24 6 0 -1.275609 0.132669 0.325733 25 6 0 -1.884759 -0.682578 1.320791 26 6 0 -2.108855 0.710834 -0.666632 27 6 0 -3.235638 -0.871682 1.347051 28 1 0 -1.258527 -1.143960 2.070817 29 6 0 -3.461730 0.505053 -0.664751 30 1 0 -1.675046 1.313713 -1.449616 31 6 0 -4.042629 -0.283407 0.351914 32 1 0 -3.709586 -1.475819 2.106286 33 1 0 -4.072532 0.943676 -1.436651 34 1 0 0.400230 -2.195569 -0.848341 35 17 0 -0.821606 -3.671279 -0.548177 36 1 0 2.395988 0.987360 -1.850108 37 8 0 -5.341954 -0.527330 0.444013 38 6 0 -6.246702 0.017487 -0.531711 39 1 0 -7.233050 -0.309428 -0.223031 40 1 0 -6.197894 1.105055 -0.531692 41 1 0 -6.016876 -0.373648 -1.521483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392011 0.000000 3 C 2.399221 1.399599 0.000000 4 C 2.782438 2.431015 1.393023 0.000000 5 C 2.406372 2.796955 2.401747 1.388335 0.000000 6 C 1.390363 2.420614 2.774524 2.410535 1.391001 7 C 2.535617 1.506130 2.509123 3.799798 4.301693 8 O 2.746883 2.396769 3.694161 4.822697 4.992127 9 C 4.093789 3.580769 4.714331 5.946223 6.253976 10 C 4.413737 3.594852 4.387120 5.646906 6.189498 11 C 3.828780 2.650611 3.130293 4.479033 5.253647 12 C 4.175901 2.978060 2.906045 4.057029 5.000305 13 O 3.616278 2.345138 1.358778 2.412551 3.662752 14 H 1.079400 2.133494 3.375164 3.861824 3.386882 15 H 3.862900 3.401079 2.138958 1.080706 2.158640 16 H 3.388735 3.878635 3.380778 2.139022 1.081686 17 H 5.484846 4.591439 5.257466 6.548523 7.191668 18 H 4.349184 3.719526 4.484916 5.588322 6.017511 19 H 4.520606 4.290729 5.511617 6.642727 6.778724 20 H 4.625778 3.374885 3.698750 5.081089 5.974876 21 H 2.145060 3.396602 3.855634 3.390906 2.149521 22 H 4.796644 4.183628 5.248377 6.547247 6.938478 23 H 3.697123 2.725343 2.627891 3.539970 4.334375 24 C 5.514784 4.280232 3.927705 4.944214 6.043736 25 C 6.192544 5.092695 4.536674 5.240308 6.318804 26 C 6.488177 5.165991 4.857335 5.972946 7.143321 27 C 7.539470 6.406788 5.769495 6.410584 7.547371 28 H 5.805260 4.877561 4.304065 4.799190 5.747503 29 C 7.785365 6.464444 6.019846 7.016401 8.246884 30 H 6.371655 5.032970 4.900575 6.142773 7.272789 31 C 8.256688 7.008703 6.420512 7.217689 8.436161 32 H 8.201235 7.154957 6.448647 6.914855 8.000105 33 H 8.567368 7.217632 6.812938 7.856483 9.107798 34 H 4.360657 3.206486 1.977164 2.518816 3.891110 35 Cl 6.058603 5.042974 3.727983 3.707587 5.016636 36 H 3.124273 2.118024 2.861512 4.140901 4.722351 37 O 9.557063 8.313549 7.666771 8.386932 9.623194 38 C 10.499234 9.194378 8.592063 9.403653 10.682891 39 H 11.457218 10.171049 9.520359 10.258258 11.535827 40 H 10.550517 9.249959 8.802862 9.732587 10.973673 41 H 10.386721 9.041194 8.371894 9.179024 10.506521 6 7 8 9 10 6 C 0.000000 7 C 3.812189 0.000000 8 O 4.134882 1.424170 0.000000 9 C 5.464056 2.314980 1.422611 0.000000 10 C 5.670495 2.447691 2.327919 1.521238 0.000000 11 C 4.994318 1.576894 2.401229 2.380349 1.554274 12 C 5.053241 2.603744 3.558407 3.639746 2.459386 13 O 4.132192 2.746743 4.133631 4.845087 4.242939 14 H 2.147248 2.731909 2.364554 3.697065 4.333677 15 H 3.398339 4.647727 5.780624 6.823732 6.375269 16 H 2.149418 5.383168 6.044987 7.313416 7.234066 17 H 6.736231 3.366407 3.289942 2.200055 1.086948 18 H 5.486207 2.944929 2.723743 2.155364 1.089588 19 H 5.843665 3.227623 2.039691 1.087509 2.195434 20 H 5.791217 2.170485 3.026315 2.821723 2.158373 21 H 1.081162 4.678352 4.752118 6.080748 6.431048 22 H 6.185510 2.753250 2.079636 1.095334 2.167560 23 H 4.403618 2.829891 3.650591 3.951862 2.891270 24 C 6.289775 3.884948 4.855790 4.719931 3.364909 25 C 6.739470 5.008239 5.941826 5.868668 4.459194 26 C 7.368646 4.475869 5.435813 5.089550 3.811236 27 C 8.055696 6.256627 7.201645 7.009334 5.551361 28 H 6.197668 5.058344 5.923726 6.003906 4.666047 29 C 8.588914 5.839892 6.795424 6.380260 5.057169 30 H 7.374700 4.105640 5.015875 4.602260 3.531806 31 C 8.903597 6.617801 7.581700 7.240738 5.811644 32 H 8.589588 7.144666 8.066313 7.912644 6.445600 33 H 9.426757 6.466569 7.392962 6.888474 5.663336 34 H 4.637511 3.734718 5.100815 5.765931 5.018676 35 Cl 6.056211 5.640857 6.978614 7.555072 6.618439 36 H 4.317552 1.096300 2.059964 2.835497 3.154773 37 O 10.157636 7.937630 8.897279 8.510294 7.072121 38 C 11.185228 8.661465 9.611086 9.123648 7.756639 39 H 12.090503 9.692231 10.641287 10.151761 8.758354 40 H 11.349183 8.559487 9.390618 8.756715 7.416203 41 H 11.058118 8.518576 9.559453 9.159296 7.875336 11 12 13 14 15 11 C 0.000000 12 C 1.464832 0.000000 13 O 2.762945 2.338216 0.000000 14 H 4.084768 4.683581 4.475995 0.000000 15 H 5.112008 4.477005 2.657108 4.942228 0.000000 16 H 6.304873 5.952761 4.545123 4.284323 2.484073 17 H 2.197350 2.939503 4.894264 5.405289 7.192678 18 H 2.193676 2.553633 4.509118 4.272182 6.321207 19 H 3.352503 4.457605 5.781207 3.920380 7.570276 20 H 1.085766 2.107398 3.029889 4.878456 5.610662 21 H 5.916870 6.032403 5.213141 2.473447 4.295825 22 H 2.778009 4.184938 5.217145 4.407356 7.385293 23 H 2.171013 1.083646 2.498426 4.270301 4.011134 24 C 2.547972 1.390739 3.006343 6.068950 5.102410 25 C 3.806258 2.422988 3.736472 6.831679 5.208804 26 C 3.044044 2.469684 3.730956 6.977138 6.085938 27 C 4.961285 3.678197 4.836393 8.187794 6.230742 28 H 4.078647 2.629279 3.792762 6.476813 4.777732 29 C 4.407257 3.713371 4.823050 8.313072 6.972064 30 H 2.747373 2.725560 3.797505 6.767933 6.362599 31 C 5.212630 4.188279 5.301064 8.859261 7.045812 32 H 5.912201 4.560033 5.611126 8.881892 6.640698 33 H 5.056692 4.588241 5.565949 9.055433 7.807211 34 H 3.576061 2.811206 1.009000 5.298254 2.340730 35 Cl 5.270679 4.199840 2.945752 7.053381 2.978333 36 H 2.143328 3.257359 2.890054 3.322573 4.906513 37 O 6.526079 5.510042 6.526440 10.175775 8.119487 38 C 7.227347 6.418427 7.362249 11.079030 9.145867 39 H 8.258131 7.385174 8.305684 12.058638 9.938320 40 H 7.063287 6.410720 7.596717 11.036061 9.588404 41 H 7.172796 6.440235 7.076337 11.004994 8.876367 16 17 18 19 20 16 H 0.000000 17 H 8.232351 0.000000 18 H 7.005286 1.769960 0.000000 19 H 7.798516 2.736732 2.430840 0.000000 20 H 7.020481 2.371233 3.038922 3.870511 0.000000 21 H 2.480764 7.514222 6.179549 6.306338 6.739729 22 H 8.012081 2.453367 3.053751 1.779515 2.797433 23 H 5.232379 3.564965 2.603015 4.610875 3.048218 24 C 6.910509 3.431922 3.475016 5.528850 2.719001 25 C 7.037577 4.538725 4.273991 6.561585 4.123896 26 C 8.038668 3.541610 4.222957 5.967363 2.680862 27 C 8.203801 5.427404 5.416504 7.700275 5.087725 28 H 6.387714 4.935167 4.267625 6.605054 4.627658 29 C 9.073437 4.639832 5.391195 7.212652 4.007221 30 H 8.229911 3.202839 4.199724 5.543455 2.041619 31 C 9.158187 5.477933 5.903902 7.998220 5.047669 32 H 8.552238 6.351715 6.186159 8.544263 6.118894 33 H 9.952660 5.119460 6.126767 7.735952 4.464321 34 H 4.604049 5.591343 5.190047 6.683400 3.798213 35 Cl 5.406901 7.054596 6.667855 8.443111 5.427444 36 H 5.777371 3.883196 3.865708 3.817936 2.199043 37 O 10.288995 6.659402 7.145443 9.243956 6.312765 38 C 11.390004 7.210026 7.982880 9.888101 6.818334 39 H 12.194079 8.205485 8.925637 10.889337 7.884758 40 H 11.750415 6.744578 7.686282 9.470634 6.606564 41 H 11.208168 7.382109 8.211907 10.005170 6.656847 21 22 23 24 25 21 H 0.000000 22 H 6.823442 0.000000 23 H 5.335551 4.701590 0.000000 24 C 7.292088 5.118577 2.109181 0.000000 25 C 7.703327 6.394685 2.574411 1.423317 0.000000 26 C 8.393598 5.201744 3.415909 1.418930 2.437553 27 C 9.025921 7.441022 3.936294 2.427658 1.364303 28 H 7.100369 6.679323 2.311056 2.162265 1.080546 29 C 9.622888 6.451352 4.537828 2.428755 2.799943 30 H 8.389688 4.513342 3.793603 2.169396 3.421156 31 C 9.916666 7.476098 4.748478 2.798250 2.398846 32 H 9.518855 8.411641 4.630907 3.417872 2.139212 33 H 10.468828 6.799620 5.493644 3.403896 3.877439 34 H 5.704835 6.157844 2.871555 3.099610 3.495061 35 Cl 7.054331 7.964739 4.165179 3.929359 3.681803 36 H 5.180195 2.861592 3.683789 4.352632 5.582839 37 O 11.168403 8.710658 6.029979 4.121256 3.570019 38 C 12.220178 9.163289 7.089948 5.045814 4.790449 39 H 13.117965 10.216341 7.990115 5.998975 5.579144 40 H 12.370563 8.734671 7.154265 5.090148 5.022993 41 H 12.117653 9.122525 7.177524 5.113529 5.024774 26 27 28 29 30 26 C 0.000000 27 C 2.798020 0.000000 28 H 3.414227 2.122956 0.000000 29 C 1.368437 2.448236 3.880294 0.000000 30 H 1.079221 3.877208 4.313594 2.112388 0.000000 31 C 2.401131 1.409823 3.383254 1.411637 3.376647 32 H 3.877224 1.079836 2.473678 3.415250 4.956337 33 H 2.122067 3.427085 4.957739 1.077636 2.425909 34 H 3.843918 4.448815 3.518358 4.716121 4.121087 35 Cl 4.568803 4.154177 3.665703 4.942226 5.137227 36 H 4.665908 6.737438 5.768159 5.995878 4.103683 37 O 3.635864 2.317460 4.438593 2.414625 4.519013 38 C 4.197703 3.658808 5.744911 2.830457 4.839710 39 H 5.243576 4.331350 6.453923 3.883472 5.918658 40 H 4.110214 4.026429 6.019009 2.804336 4.619771 41 H 4.144816 4.026389 6.011647 2.834586 4.658738 31 32 33 34 35 31 C 0.000000 32 H 2.147228 0.000000 33 H 2.169237 4.305588 0.000000 34 H 4.983569 5.112577 5.496050 0.000000 35 Cl 4.760550 4.495181 5.714518 1.939253 0.000000 36 H 6.922393 7.681038 6.481867 3.888139 5.809548 37 O 1.325227 2.515434 2.704105 6.117669 5.594856 38 C 2.393589 3.952967 2.530565 7.012815 6.560407 39 H 3.241917 4.381893 3.609989 7.887680 7.246681 40 H 2.711781 4.451013 2.315634 7.384418 7.191531 41 H 2.723125 4.438364 2.350109 6.704608 6.229971 36 37 38 39 40 36 H 0.000000 37 O 8.211761 0.000000 38 C 8.796301 1.437857 0.000000 39 H 9.851265 2.017096 1.083993 0.000000 40 H 8.695222 2.085501 1.088662 1.779770 0.000000 41 H 8.528577 2.083822 1.088786 1.780219 1.788579 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4017099 0.1585042 0.1214716 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1905.5499787818 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1905.4587138510 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53921 LenP2D= 109296. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.15D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000057 -0.000289 -0.001949 Rot= 1.000000 0.000083 -0.000030 -0.000018 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 27036012. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 2983. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1813 1265. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 2983. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1750 355. Error on total polarization charges = 0.01956 SCF Done: E(RB3LYP) = -1383.68533161 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.59937442D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41882 -19.20149 -19.15856 -19.14466 -10.28707 Alpha occ. eigenvalues -- -10.26112 -10.24763 -10.23978 -10.23908 -10.22797 Alpha occ. eigenvalues -- -10.22095 -10.21751 -10.21500 -10.21190 -10.20640 Alpha occ. eigenvalues -- -10.20095 -10.19455 -10.18752 -10.17943 -10.17860 Alpha occ. eigenvalues -- -10.17520 -10.17292 -9.35168 -7.10805 -7.10726 Alpha occ. eigenvalues -- -7.10720 -1.11376 -1.06428 -1.05851 -0.90226 Alpha occ. eigenvalues -- -0.86300 -0.85032 -0.79913 -0.79280 -0.79024 Alpha occ. eigenvalues -- -0.75058 -0.74550 -0.72863 -0.71162 -0.68863 Alpha occ. eigenvalues -- -0.65452 -0.64043 -0.62804 -0.61234 -0.60862 Alpha occ. eigenvalues -- -0.57805 -0.56830 -0.54924 -0.54178 -0.52534 Alpha occ. eigenvalues -- -0.50819 -0.49972 -0.49713 -0.49408 -0.47779 Alpha occ. eigenvalues -- -0.47319 -0.46413 -0.46338 -0.45070 -0.44260 Alpha occ. eigenvalues -- -0.43500 -0.43152 -0.42140 -0.41882 -0.41496 Alpha occ. eigenvalues -- -0.40559 -0.39360 -0.38805 -0.37888 -0.37050 Alpha occ. eigenvalues -- -0.36684 -0.36175 -0.35537 -0.34874 -0.34337 Alpha occ. eigenvalues -- -0.33737 -0.29793 -0.28318 -0.27490 -0.26052 Alpha occ. eigenvalues -- -0.25729 -0.25168 -0.25055 -0.23418 Alpha virt. eigenvalues -- -0.12698 -0.04071 -0.02077 -0.00622 -0.00111 Alpha virt. eigenvalues -- 0.02985 0.04212 0.04567 0.05258 0.05916 Alpha virt. eigenvalues -- 0.06243 0.07183 0.07507 0.08620 0.09073 Alpha virt. eigenvalues -- 0.09286 0.09691 0.09876 0.10511 0.11096 Alpha virt. eigenvalues -- 0.11529 0.11966 0.12215 0.12490 0.12542 Alpha virt. eigenvalues -- 0.13423 0.13741 0.14255 0.14586 0.15230 Alpha virt. eigenvalues -- 0.15764 0.16691 0.17353 0.17534 0.18272 Alpha virt. eigenvalues -- 0.18901 0.19286 0.19576 0.19886 0.20565 Alpha virt. eigenvalues -- 0.20979 0.21368 0.21938 0.22019 0.22391 Alpha virt. eigenvalues -- 0.22760 0.23088 0.23691 0.24419 0.24517 Alpha virt. eigenvalues -- 0.25083 0.25484 0.25661 0.27019 0.27190 Alpha virt. eigenvalues -- 0.27959 0.28148 0.28841 0.29086 0.29991 Alpha virt. eigenvalues -- 0.30304 0.31049 0.31151 0.31691 0.32197 Alpha virt. eigenvalues -- 0.32499 0.32913 0.33326 0.33483 0.33897 Alpha virt. eigenvalues -- 0.34887 0.35010 0.35612 0.36042 0.36451 Alpha virt. eigenvalues -- 0.36534 0.36943 0.37215 0.37806 0.38056 Alpha virt. eigenvalues -- 0.38191 0.38814 0.39150 0.39654 0.39766 Alpha virt. eigenvalues -- 0.40602 0.40889 0.41031 0.41555 0.41743 Alpha virt. eigenvalues -- 0.41994 0.42339 0.42399 0.43265 0.43530 Alpha virt. eigenvalues -- 0.43822 0.43987 0.44084 0.44544 0.44712 Alpha virt. eigenvalues -- 0.45419 0.45856 0.46075 0.46432 0.46612 Alpha virt. eigenvalues -- 0.46817 0.47507 0.48063 0.48804 0.49211 Alpha virt. eigenvalues -- 0.49581 0.50057 0.50292 0.50609 0.51203 Alpha virt. eigenvalues -- 0.51625 0.51955 0.52504 0.52849 0.53385 Alpha virt. eigenvalues -- 0.54300 0.54701 0.56722 0.57393 0.58155 Alpha virt. eigenvalues -- 0.58700 0.58880 0.59590 0.60190 0.60791 Alpha virt. eigenvalues -- 0.61307 0.61650 0.61793 0.62342 0.63223 Alpha virt. eigenvalues -- 0.63664 0.63975 0.65083 0.65471 0.65880 Alpha virt. eigenvalues -- 0.66563 0.67072 0.67491 0.67651 0.68400 Alpha virt. eigenvalues -- 0.68607 0.69370 0.70388 0.70887 0.71545 Alpha virt. eigenvalues -- 0.71887 0.72429 0.72995 0.73197 0.74377 Alpha virt. eigenvalues -- 0.74517 0.74898 0.75582 0.76301 0.77070 Alpha virt. eigenvalues -- 0.77356 0.78205 0.78576 0.79631 0.79771 Alpha virt. eigenvalues -- 0.80489 0.81502 0.81806 0.82354 0.82735 Alpha virt. eigenvalues -- 0.83820 0.84029 0.84881 0.85264 0.85719 Alpha virt. eigenvalues -- 0.86582 0.86837 0.87691 0.88131 0.88745 Alpha virt. eigenvalues -- 0.88916 0.90212 0.91220 0.91455 0.92348 Alpha virt. eigenvalues -- 0.93052 0.93852 0.94055 0.94495 0.94818 Alpha virt. eigenvalues -- 0.95650 0.96002 0.96625 0.97404 0.97788 Alpha virt. eigenvalues -- 0.98218 0.98433 0.99213 0.99808 1.00336 Alpha virt. eigenvalues -- 1.00932 1.01240 1.02086 1.02624 1.03403 Alpha virt. eigenvalues -- 1.03994 1.04653 1.05089 1.05187 1.05786 Alpha virt. eigenvalues -- 1.07077 1.07096 1.07881 1.08963 1.09409 Alpha virt. eigenvalues -- 1.09785 1.10375 1.11960 1.13072 1.13577 Alpha virt. eigenvalues -- 1.13946 1.14474 1.15439 1.15616 1.15901 Alpha virt. eigenvalues -- 1.17218 1.17511 1.17982 1.18170 1.19261 Alpha virt. eigenvalues -- 1.20743 1.21206 1.21720 1.22065 1.22630 Alpha virt. eigenvalues -- 1.23022 1.23649 1.23882 1.24921 1.25097 Alpha virt. eigenvalues -- 1.25403 1.26751 1.28057 1.28556 1.29485 Alpha virt. eigenvalues -- 1.29642 1.29911 1.30110 1.31240 1.31473 Alpha virt. eigenvalues -- 1.32105 1.32800 1.33151 1.34309 1.34538 Alpha virt. eigenvalues -- 1.35288 1.35661 1.35670 1.36667 1.37212 Alpha virt. eigenvalues -- 1.37850 1.38352 1.39022 1.39741 1.40002 Alpha virt. eigenvalues -- 1.40508 1.41350 1.41588 1.41802 1.42144 Alpha virt. eigenvalues -- 1.43705 1.43785 1.44620 1.45389 1.45814 Alpha virt. eigenvalues -- 1.46735 1.47376 1.47973 1.48070 1.48745 Alpha virt. eigenvalues -- 1.49275 1.49948 1.50928 1.51121 1.51737 Alpha virt. eigenvalues -- 1.52807 1.53127 1.53360 1.54666 1.55219 Alpha virt. eigenvalues -- 1.55549 1.56155 1.57298 1.57607 1.58134 Alpha virt. eigenvalues -- 1.58741 1.58909 1.59773 1.60748 1.62094 Alpha virt. eigenvalues -- 1.62233 1.63579 1.64462 1.64588 1.66111 Alpha virt. eigenvalues -- 1.66497 1.67045 1.67118 1.67902 1.68833 Alpha virt. eigenvalues -- 1.70237 1.70290 1.70865 1.72194 1.73198 Alpha virt. eigenvalues -- 1.74513 1.75151 1.75895 1.76466 1.78366 Alpha virt. eigenvalues -- 1.79286 1.80016 1.81626 1.82097 1.83358 Alpha virt. eigenvalues -- 1.83669 1.84009 1.85234 1.86074 1.86681 Alpha virt. eigenvalues -- 1.88223 1.89095 1.89451 1.90744 1.91450 Alpha virt. eigenvalues -- 1.91884 1.92041 1.92934 1.93832 1.95809 Alpha virt. eigenvalues -- 1.96293 1.97056 1.97968 1.98537 1.99724 Alpha virt. eigenvalues -- 1.99946 2.01077 2.02177 2.02570 2.02978 Alpha virt. eigenvalues -- 2.04304 2.05876 2.06786 2.07406 2.08256 Alpha virt. eigenvalues -- 2.09753 2.10549 2.11914 2.13471 2.14203 Alpha virt. eigenvalues -- 2.15055 2.15986 2.16483 2.16717 2.16968 Alpha virt. eigenvalues -- 2.17508 2.17993 2.18500 2.19077 2.19887 Alpha virt. eigenvalues -- 2.20291 2.20654 2.22038 2.24365 2.24705 Alpha virt. eigenvalues -- 2.25474 2.25793 2.26372 2.27937 2.28250 Alpha virt. eigenvalues -- 2.28582 2.29663 2.31468 2.31733 2.32458 Alpha virt. eigenvalues -- 2.33816 2.34401 2.35808 2.36600 2.37423 Alpha virt. eigenvalues -- 2.38726 2.39434 2.40297 2.41631 2.42179 Alpha virt. eigenvalues -- 2.43609 2.44900 2.45878 2.48017 2.49271 Alpha virt. eigenvalues -- 2.49529 2.51444 2.52148 2.53397 2.54363 Alpha virt. eigenvalues -- 2.54844 2.56965 2.57995 2.59202 2.59576 Alpha virt. eigenvalues -- 2.61349 2.61702 2.63150 2.64203 2.64377 Alpha virt. eigenvalues -- 2.66244 2.67265 2.67381 2.68044 2.68445 Alpha virt. eigenvalues -- 2.69087 2.70223 2.70989 2.72009 2.72241 Alpha virt. eigenvalues -- 2.72882 2.73344 2.74431 2.74740 2.74948 Alpha virt. eigenvalues -- 2.76132 2.76567 2.76811 2.77465 2.78165 Alpha virt. eigenvalues -- 2.78791 2.79209 2.79644 2.80475 2.80818 Alpha virt. eigenvalues -- 2.81550 2.82505 2.83299 2.83819 2.83970 Alpha virt. eigenvalues -- 2.85053 2.85449 2.85873 2.86303 2.86896 Alpha virt. eigenvalues -- 2.87580 2.88343 2.88588 2.89924 2.90956 Alpha virt. eigenvalues -- 2.91135 2.92337 2.93392 2.94064 2.94882 Alpha virt. eigenvalues -- 2.95249 2.95566 2.96493 2.97038 2.97293 Alpha virt. eigenvalues -- 2.98153 2.98256 2.98919 2.99786 3.00438 Alpha virt. eigenvalues -- 3.00992 3.01746 3.02272 3.02898 3.03211 Alpha virt. eigenvalues -- 3.03218 3.03958 3.04607 3.04846 3.05193 Alpha virt. eigenvalues -- 3.05970 3.06648 3.06831 3.07492 3.08058 Alpha virt. eigenvalues -- 3.08545 3.08983 3.10632 3.11431 3.11718 Alpha virt. eigenvalues -- 3.12638 3.12990 3.13135 3.13952 3.14188 Alpha virt. eigenvalues -- 3.14475 3.15404 3.15939 3.16474 3.17198 Alpha virt. eigenvalues -- 3.18160 3.18638 3.19089 3.19829 3.20154 Alpha virt. eigenvalues -- 3.20654 3.21150 3.22229 3.22483 3.22743 Alpha virt. eigenvalues -- 3.23216 3.24209 3.25552 3.25658 3.26074 Alpha virt. eigenvalues -- 3.26486 3.27199 3.28111 3.28560 3.28746 Alpha virt. eigenvalues -- 3.29511 3.29951 3.30525 3.30770 3.31480 Alpha virt. eigenvalues -- 3.32128 3.33612 3.34295 3.34387 3.35154 Alpha virt. eigenvalues -- 3.36044 3.36371 3.37173 3.37714 3.38194 Alpha virt. eigenvalues -- 3.38676 3.38830 3.39742 3.40424 3.40967 Alpha virt. eigenvalues -- 3.41913 3.42506 3.43663 3.44172 3.44879 Alpha virt. eigenvalues -- 3.45299 3.45794 3.46457 3.46872 3.47243 Alpha virt. eigenvalues -- 3.48157 3.48716 3.49341 3.49506 3.51024 Alpha virt. eigenvalues -- 3.51107 3.51461 3.52423 3.53093 3.53603 Alpha virt. eigenvalues -- 3.54742 3.55585 3.55835 3.56580 3.57455 Alpha virt. eigenvalues -- 3.58283 3.58496 3.58855 3.60267 3.60489 Alpha virt. eigenvalues -- 3.61655 3.62631 3.63301 3.63516 3.64275 Alpha virt. eigenvalues -- 3.65795 3.66377 3.66927 3.67613 3.68383 Alpha virt. eigenvalues -- 3.68640 3.69398 3.69682 3.70729 3.71861 Alpha virt. eigenvalues -- 3.73044 3.73620 3.73929 3.74718 3.75175 Alpha virt. eigenvalues -- 3.76244 3.76984 3.77255 3.77690 3.78861 Alpha virt. eigenvalues -- 3.79320 3.80124 3.80420 3.80787 3.81034 Alpha virt. eigenvalues -- 3.81701 3.82773 3.83576 3.84278 3.84952 Alpha virt. eigenvalues -- 3.85182 3.85340 3.85977 3.87358 3.87835 Alpha virt. eigenvalues -- 3.88301 3.88634 3.89351 3.89989 3.91099 Alpha virt. eigenvalues -- 3.91620 3.92392 3.93415 3.94291 3.94873 Alpha virt. eigenvalues -- 3.95092 3.96145 3.96349 3.97236 3.97636 Alpha virt. eigenvalues -- 3.98467 3.99054 4.00174 4.00708 4.01685 Alpha virt. eigenvalues -- 4.03235 4.03707 4.04051 4.05189 4.05872 Alpha virt. eigenvalues -- 4.07006 4.07351 4.07673 4.08030 4.09074 Alpha virt. eigenvalues -- 4.09891 4.10332 4.10736 4.11292 4.12002 Alpha virt. eigenvalues -- 4.13024 4.14378 4.14992 4.15360 4.16907 Alpha virt. eigenvalues -- 4.17477 4.17935 4.18387 4.19309 4.19992 Alpha virt. eigenvalues -- 4.20672 4.20726 4.21102 4.22101 4.22770 Alpha virt. eigenvalues -- 4.23298 4.23618 4.24111 4.25186 4.25459 Alpha virt. eigenvalues -- 4.26102 4.26596 4.27241 4.28240 4.29432 Alpha virt. eigenvalues -- 4.29760 4.29906 4.30874 4.31528 4.32095 Alpha virt. eigenvalues -- 4.32821 4.34094 4.34964 4.35713 4.36621 Alpha virt. eigenvalues -- 4.37456 4.38790 4.39900 4.40550 4.41982 Alpha virt. eigenvalues -- 4.42702 4.43585 4.44963 4.46180 4.47682 Alpha virt. eigenvalues -- 4.48719 4.50243 4.50378 4.50835 4.51762 Alpha virt. eigenvalues -- 4.52454 4.53075 4.54154 4.54826 4.55799 Alpha virt. eigenvalues -- 4.56491 4.57511 4.59017 4.59990 4.62033 Alpha virt. eigenvalues -- 4.62978 4.63853 4.65058 4.66178 4.67361 Alpha virt. eigenvalues -- 4.67569 4.68395 4.68977 4.69506 4.71013 Alpha virt. eigenvalues -- 4.71658 4.71922 4.72715 4.73535 4.73701 Alpha virt. eigenvalues -- 4.74522 4.75968 4.76947 4.77622 4.78115 Alpha virt. eigenvalues -- 4.80224 4.80630 4.81487 4.82225 4.83556 Alpha virt. eigenvalues -- 4.85306 4.86343 4.88825 4.90284 4.90926 Alpha virt. eigenvalues -- 4.92101 4.93172 4.94802 4.95721 4.96241 Alpha virt. eigenvalues -- 4.96583 4.97541 4.98711 4.99795 5.00770 Alpha virt. eigenvalues -- 5.01713 5.02542 5.03166 5.05261 5.06997 Alpha virt. eigenvalues -- 5.08471 5.11008 5.11439 5.12820 5.13491 Alpha virt. eigenvalues -- 5.14393 5.15315 5.16338 5.17450 5.18927 Alpha virt. eigenvalues -- 5.20018 5.20782 5.22563 5.23953 5.24751 Alpha virt. eigenvalues -- 5.25176 5.26539 5.26871 5.29106 5.29871 Alpha virt. eigenvalues -- 5.30964 5.31884 5.32420 5.34333 5.34784 Alpha virt. eigenvalues -- 5.36143 5.37536 5.38566 5.38820 5.40806 Alpha virt. eigenvalues -- 5.41769 5.43404 5.44585 5.45761 5.47986 Alpha virt. eigenvalues -- 5.49529 5.51758 5.52874 5.53963 5.55241 Alpha virt. eigenvalues -- 5.55356 5.56161 5.56909 5.59438 5.60151 Alpha virt. eigenvalues -- 5.62102 5.63714 5.65031 5.67142 5.68331 Alpha virt. eigenvalues -- 5.70243 5.71573 5.73357 5.74224 5.76438 Alpha virt. eigenvalues -- 5.78757 5.80331 5.85069 5.86114 5.89662 Alpha virt. eigenvalues -- 5.91391 5.94099 5.96909 5.99452 6.04075 Alpha virt. eigenvalues -- 6.05706 6.08941 6.09626 6.17668 6.25800 Alpha virt. eigenvalues -- 6.27519 6.31754 6.38260 6.39701 6.42983 Alpha virt. eigenvalues -- 6.49356 6.57466 6.67178 6.71923 6.78970 Alpha virt. eigenvalues -- 6.81567 6.83555 6.86022 6.90622 6.91045 Alpha virt. eigenvalues -- 6.93152 6.94177 7.05252 7.17290 7.28656 Alpha virt. eigenvalues -- 7.35167 7.41226 7.46602 7.47672 7.58272 Alpha virt. eigenvalues -- 8.13226 8.13528 8.16751 8.20048 8.27135 Alpha virt. eigenvalues -- 10.78015 10.82639 10.98813 22.61085 22.79132 Alpha virt. eigenvalues -- 22.97712 23.07764 23.11047 23.13813 23.16211 Alpha virt. eigenvalues -- 23.20936 23.21691 23.25967 23.27447 23.28678 Alpha virt. eigenvalues -- 23.34071 23.40372 23.48759 23.55864 24.02017 Alpha virt. eigenvalues -- 24.05724 24.87125 44.25340 44.31692 44.45705 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.384650 0.073065 0.183417 -0.250209 0.133842 0.306215 2 C 0.073065 6.125975 -0.190782 0.272660 -0.254964 0.134036 3 C 0.183417 -0.190782 5.631262 0.049550 0.251456 -0.240405 4 C -0.250209 0.272660 0.049550 5.487629 0.154941 0.155897 5 C 0.133842 -0.254964 0.251456 0.154941 5.227846 0.291071 6 C 0.306215 0.134036 -0.240405 0.155897 0.291071 5.146143 7 C -0.085530 0.186206 -0.045761 -0.007381 -0.001897 0.004889 8 O 0.034007 -0.130437 0.002316 -0.000331 0.000518 -0.000103 9 C -0.003096 0.002236 0.001231 0.000072 -0.000022 0.000001 10 C 0.001278 -0.000550 0.003013 -0.000134 0.000055 -0.000077 11 C 0.033190 0.099957 -0.085199 0.011189 -0.002252 0.000936 12 C -0.009317 -0.051078 -0.015554 -0.006974 0.001317 -0.000307 13 O 0.005315 -0.150029 0.362135 -0.079282 0.011355 -0.002041 14 H 0.442316 -0.058212 0.013748 -0.006464 0.013389 -0.039682 15 H -0.011451 0.037106 -0.104906 0.451191 -0.071690 0.022986 16 H 0.008417 -0.003105 0.009982 -0.034831 0.424952 -0.036209 17 H -0.000181 -0.000435 0.000008 0.000001 -0.000001 0.000003 18 H 0.000944 -0.002573 0.000540 -0.000055 0.000010 0.000004 19 H -0.000851 0.002509 0.000000 0.000004 -0.000004 -0.000035 20 H -0.000780 0.002216 0.000582 0.000167 -0.000028 0.000057 21 H -0.044503 0.012996 -0.004233 0.011785 -0.040217 0.433703 22 H 0.000454 -0.003196 0.000266 -0.000010 0.000001 0.000021 23 H -0.003861 0.003218 0.000265 0.006646 -0.001288 0.000981 24 C 0.001651 -0.016701 0.015546 -0.003861 0.000990 -0.000529 25 C -0.000157 0.002176 -0.000310 0.000781 -0.000126 0.000046 26 C -0.000198 -0.003791 0.005564 0.000358 -0.000000 -0.000000 27 C 0.000024 -0.000687 -0.000022 -0.000192 0.000038 -0.000009 28 H -0.000083 0.000274 0.000193 0.000712 -0.000079 0.000022 29 C 0.000006 -0.000092 -0.000276 -0.000039 0.000003 -0.000001 30 H -0.000012 -0.000203 0.000251 0.000006 0.000001 -0.000000 31 C -0.000003 0.000054 0.000142 0.000020 -0.000002 0.000001 32 H 0.000000 -0.000002 -0.000002 -0.000002 0.000000 -0.000000 33 H 0.000000 0.000001 -0.000004 -0.000000 0.000000 -0.000000 34 H 0.000982 0.007958 -0.028051 -0.012307 0.003753 -0.000700 35 Cl -0.000560 0.000908 -0.003752 -0.007391 -0.005726 0.000622 36 H -0.002492 -0.072461 0.009877 0.001399 -0.000392 0.001079 37 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 40 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.085530 0.034007 -0.003096 0.001278 0.033190 -0.009317 2 C 0.186206 -0.130437 0.002236 -0.000550 0.099957 -0.051078 3 C -0.045761 0.002316 0.001231 0.003013 -0.085199 -0.015554 4 C -0.007381 -0.000331 0.000072 -0.000134 0.011189 -0.006974 5 C -0.001897 0.000518 -0.000022 0.000055 -0.002252 0.001317 6 C 0.004889 -0.000103 0.000001 -0.000077 0.000936 -0.000307 7 C 4.965463 0.331938 -0.033855 -0.042362 0.075713 0.053723 8 O 0.331938 8.034591 0.289414 -0.057519 -0.109891 0.026142 9 C -0.033855 0.289414 4.708233 0.295284 -0.074546 0.011304 10 C -0.042362 -0.057519 0.295284 4.984205 0.301892 -0.027709 11 C 0.075713 -0.109891 -0.074546 0.301892 5.515981 -0.000042 12 C 0.053723 0.026142 0.011304 -0.027709 -0.000042 5.452824 13 O 0.003729 -0.000004 0.000464 0.001355 0.029193 -0.012725 14 H -0.015133 0.024943 -0.000638 0.000248 0.002436 -0.000431 15 H -0.001412 0.000008 -0.000002 -0.000009 0.000719 0.000242 16 H 0.000249 0.000001 0.000000 0.000001 -0.000015 -0.000005 17 H 0.012960 0.004794 -0.020090 0.411788 -0.036821 -0.001068 18 H 0.000723 0.006392 -0.029195 0.414509 -0.056185 0.014687 19 H 0.004264 -0.037866 0.403870 -0.016881 0.012477 -0.001493 20 H -0.021819 0.002487 0.000916 -0.030891 0.419029 -0.008971 21 H -0.000332 -0.000161 0.000002 -0.000007 -0.000024 0.000019 22 H 0.002371 -0.040144 0.426075 -0.060410 -0.027015 0.005893 23 H -0.005150 0.001960 0.000636 -0.001961 -0.043410 0.402159 24 C 0.012173 -0.000348 0.000841 0.010202 -0.023590 0.227696 25 C -0.001640 0.000037 -0.000046 0.000111 0.010434 -0.039206 26 C -0.000207 0.000155 0.000573 -0.004300 -0.026083 -0.111260 27 C 0.000421 0.000001 0.000003 0.000401 -0.003201 -0.021736 28 H -0.000109 0.000000 0.000005 -0.000037 0.000816 -0.003072 29 C 0.000028 0.000001 -0.000009 0.000242 0.000840 0.012112 30 H -0.000001 0.000034 0.000142 -0.001185 -0.000496 -0.002301 31 C -0.000067 0.000000 -0.000000 0.000017 -0.000450 -0.004566 32 H 0.000001 0.000000 0.000000 -0.000002 0.000019 -0.000440 33 H 0.000002 -0.000000 -0.000000 -0.000001 0.000119 -0.000540 34 H -0.002477 0.000000 -0.000021 0.000015 -0.002433 0.002397 35 Cl 0.001000 -0.000000 0.000003 -0.000001 -0.000017 -0.011977 36 H 0.453063 -0.036739 -0.000869 0.007224 -0.099970 0.014996 37 O 0.000000 0.000000 0.000000 0.000000 -0.000004 0.000084 38 C -0.000000 0.000000 0.000000 -0.000000 0.000002 0.000055 39 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000001 40 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000002 41 H -0.000000 -0.000000 0.000000 -0.000000 0.000001 -0.000005 13 14 15 16 17 18 1 C 0.005315 0.442316 -0.011451 0.008417 -0.000181 0.000944 2 C -0.150029 -0.058212 0.037106 -0.003105 -0.000435 -0.002573 3 C 0.362135 0.013748 -0.104906 0.009982 0.000008 0.000540 4 C 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-0.000869 10 C 0.000017 -0.000002 -0.000001 0.000015 -0.000001 0.007224 11 C -0.000450 0.000019 0.000119 -0.002433 -0.000017 -0.099970 12 C -0.004566 -0.000440 -0.000540 0.002397 -0.011977 0.014996 13 O 0.000091 -0.000001 -0.000004 0.309742 -0.057568 0.001966 14 H -0.000000 0.000000 0.000000 0.000035 -0.000002 0.001398 15 H 0.000015 -0.000002 -0.000000 0.000321 0.040959 0.000081 16 H -0.000000 0.000000 0.000000 -0.000037 -0.000173 -0.000001 17 H -0.000031 0.000001 0.000006 0.000003 -0.000000 -0.000028 18 H 0.000019 -0.000001 -0.000001 -0.000001 0.000001 0.000485 19 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.001563 20 H 0.000047 -0.000000 -0.000002 -0.000198 0.000013 -0.006217 21 H 0.000000 -0.000000 -0.000000 -0.000007 0.000003 0.000011 22 H 0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.008822 23 H 0.000719 -0.000076 0.000000 -0.000732 -0.000551 0.000900 24 C -0.134248 0.012452 0.008653 0.000180 0.015931 0.000398 25 C 0.076869 -0.032206 -0.000310 0.001356 -0.032657 0.000072 26 C 0.167769 -0.006408 -0.027300 0.001022 0.008382 0.000487 27 C 0.269859 0.436073 0.004164 0.000165 0.029809 -0.000004 28 H 0.012321 -0.006542 0.000022 -0.000285 0.003412 0.000001 29 C 0.152811 0.017454 0.434882 -0.000239 0.000406 -0.000004 30 H 0.001046 0.000058 -0.002538 0.000177 0.000186 0.000110 31 C 4.935286 -0.069326 -0.039833 0.000078 -0.006812 0.000004 32 H -0.069326 0.487704 -0.000005 0.000005 0.000608 0.000000 33 H -0.039833 -0.000005 0.473006 -0.000003 0.000005 -0.000000 34 H 0.000078 0.000005 -0.000003 0.386910 0.094315 0.000012 35 Cl -0.006812 0.000608 0.000005 0.094315 17.744578 0.000001 36 H 0.000004 0.000000 -0.000000 0.000012 0.000001 0.614067 37 O 0.402836 0.010701 -0.008148 -0.000000 -0.000026 0.000000 38 C -0.057649 -0.000429 0.003448 -0.000000 -0.000023 0.000000 39 H 0.003338 -0.000218 -0.000527 -0.000000 0.000000 0.000000 40 H -0.008959 0.000180 0.001748 0.000000 0.000001 0.000000 41 H -0.007222 0.000117 0.001090 -0.000000 0.000001 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 4 C 0.000000 0.000000 0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000002 -0.000000 -0.000000 0.000001 12 C 0.000084 0.000055 -0.000001 0.000002 -0.000005 13 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H 0.000000 0.000001 0.000000 0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.001963 0.000886 -0.000075 0.000445 0.000072 25 C 0.001721 -0.000345 0.000108 -0.000535 0.000020 26 C 0.013851 -0.005622 0.000518 -0.002721 -0.001462 27 C -0.051399 0.001492 -0.001072 0.003148 0.001166 28 H -0.000136 0.000022 0.000000 -0.000003 -0.000001 29 C -0.084316 -0.007906 -0.000987 0.005221 0.003805 30 H -0.000073 -0.000097 0.000002 -0.000031 0.000010 31 C 0.402836 -0.057649 0.003338 -0.008959 -0.007222 32 H 0.010701 -0.000429 -0.000218 0.000180 0.000117 33 H -0.008148 0.003448 -0.000527 0.001748 0.001090 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000026 -0.000023 0.000000 0.000001 0.000001 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.826981 0.233080 -0.027392 -0.037755 -0.037050 38 C 0.233080 4.762247 0.404240 0.408720 0.410503 39 H -0.027392 0.404240 0.519731 -0.019088 -0.018898 40 H -0.037755 0.408720 -0.019088 0.546495 -0.033147 41 H -0.037050 0.410503 -0.018898 -0.033147 0.542421 Mulliken charges: 1 1 C -0.196490 2 C -0.024252 3 C 0.177914 4 C -0.195543 5 C -0.136847 6 C -0.178616 7 C 0.156218 8 O -0.346198 9 C 0.021086 10 C -0.187802 11 C 0.076704 12 C 0.105125 13 O -0.371312 14 H 0.142458 15 H 0.109631 16 H 0.149521 17 H 0.105493 18 H 0.102092 19 H 0.101353 20 H 0.085589 21 H 0.145392 22 H 0.084681 23 H 0.185468 24 C 0.002638 25 C -0.076855 26 C -0.154301 27 C -0.187703 28 H 0.147340 29 C -0.158858 30 H 0.157864 31 C 0.305827 32 H 0.150288 33 H 0.152075 34 H 0.238068 35 Cl -0.813907 36 H 0.104289 37 O -0.240991 38 C -0.152625 39 H 0.140321 40 H 0.136281 41 H 0.138581 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.054032 2 C -0.024252 3 C 0.177914 4 C -0.085913 5 C 0.012674 6 C -0.033223 7 C 0.260507 8 O -0.346198 9 C 0.207119 10 C 0.019783 11 C 0.162293 12 C 0.290593 13 O -0.133244 24 C 0.002638 25 C 0.070486 26 C 0.003564 27 C -0.037415 29 C -0.006783 31 C 0.305827 35 Cl -0.813907 37 O -0.240991 38 C 0.262559 Electronic spatial extent (au): = 8742.4237 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.4104 Y= 15.6848 Z= 1.9232 Tot= 17.0530 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.5713 YY= -171.5562 ZZ= -133.3848 XY= -14.9817 XZ= 8.5859 YZ= -12.8719 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 36.5995 YY= -37.3854 ZZ= 0.7860 XY= -14.9817 XZ= 8.5859 YZ= -12.8719 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -322.4112 YYY= 379.6234 ZZZ= 14.2522 XYY= 51.7861 XXY= 70.9613 XXZ= -23.1001 XZZ= -27.3383 YZZ= 70.2323 YYZ= 36.5179 XYZ= 12.1944 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6174.0705 YYYY= -3753.4986 ZZZZ= -536.0962 XXXY= -147.6556 XXXZ= 390.6566 YYYX= -140.9529 YYYZ= -117.4274 ZZZX= -18.3946 ZZZY= -30.4875 XXYY= -1856.9722 XXZZ= -1398.5667 YYZZ= -644.7760 XXYZ= -62.0583 YYXZ= 4.6615 ZZXY= 37.9040 N-N= 1.905458713851D+03 E-N=-7.056579748790D+03 KE= 1.378344220743D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 589.226 17.817 363.530 19.297 -28.801 286.396 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53921 LenP2D= 109296. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072823 0.000026023 0.000081255 2 6 -0.000016207 -0.000002289 -0.000000686 3 6 0.000005050 -0.000012794 -0.000040623 4 6 0.000013490 -0.000007252 -0.000009322 5 6 -0.000036722 0.000023621 0.000068028 6 6 -0.000065912 0.000030612 0.000125132 7 6 -0.000023257 -0.000020697 -0.000070845 8 8 -0.000008567 -0.000015068 -0.000193705 9 6 0.000034358 0.000005457 -0.000099344 10 6 0.000092830 0.000004309 0.000025161 11 6 0.000003946 0.000031078 0.000007459 12 6 0.000000779 0.000023493 0.000014348 13 8 0.000040741 -0.000032653 -0.000109306 14 1 -0.000094360 0.000034933 0.000121386 15 1 0.000036494 -0.000015625 -0.000052418 16 1 -0.000028950 0.000027319 0.000093963 17 1 0.000094089 0.000003852 0.000118899 18 1 0.000188570 -0.000017151 -0.000012360 19 1 0.000099593 -0.000008666 -0.000157612 20 1 -0.000023028 0.000066864 0.000037299 21 1 -0.000103101 0.000053008 0.000191183 22 1 -0.000052475 -0.000003829 -0.000070524 23 1 0.000001693 -0.000009554 -0.000031855 24 6 -0.000011055 0.000025418 0.000014707 25 6 0.000016909 -0.000036564 -0.000032177 26 6 -0.000014214 0.000077972 0.000054398 27 6 0.000014083 -0.000062881 -0.000035284 28 1 0.000022704 -0.000074394 -0.000063584 29 6 -0.000019660 0.000055004 0.000053431 30 1 -0.000035937 0.000132239 0.000097237 31 6 0.000007944 -0.000014799 -0.000000194 32 1 0.000032241 -0.000113404 -0.000076279 33 1 -0.000024182 0.000097463 0.000085933 34 1 0.000030148 -0.000026849 -0.000110940 35 17 0.000000459 -0.000016605 -0.000054723 36 1 -0.000096896 -0.000107846 -0.000043672 37 8 0.000014379 -0.000046405 -0.000015802 38 6 -0.000005722 -0.000019323 0.000013895 39 1 0.000010802 -0.000068789 -0.000004866 40 1 -0.000037371 -0.000028679 0.000079756 41 1 0.000009139 0.000043451 0.000002650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193705 RMS 0.000062528 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 40 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 1.59792 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.208048 -0.401457 0.283755 2 6 0 2.935915 -0.321343 -0.275518 3 6 0 2.209541 -1.504095 -0.456225 4 6 0 2.733437 -2.734881 -0.067343 5 6 0 4.008300 -2.791530 0.479631 6 6 0 4.748645 -1.627209 0.656009 7 6 0 2.355649 0.981591 -0.759317 8 8 0 3.140701 2.066949 -0.275585 9 6 0 2.296163 3.195298 -0.081888 10 6 0 1.001843 2.612123 0.464718 11 6 0 0.860540 1.322954 -0.391785 12 6 0 0.100861 0.325285 0.365037 13 8 0 0.970746 -1.376303 -0.999226 14 1 0 4.774404 0.507133 0.420928 15 1 0 2.138061 -3.626712 -0.201919 16 1 0 4.421651 -3.748623 0.768049 17 1 0 0.139273 3.262873 0.346283 18 1 0 1.115542 2.367458 1.520396 19 1 0 2.794002 3.872069 0.608680 20 1 0 0.343403 1.578795 -1.311606 21 1 0 5.742736 -1.672044 1.078766 22 1 0 2.119361 3.713814 -1.030403 23 1 0 0.633651 -0.168749 1.169038 24 6 0 -1.275686 0.134609 0.326621 25 6 0 -1.883710 -0.685759 1.318528 26 6 0 -2.110275 0.716782 -0.662663 27 6 0 -3.234222 -0.876557 1.344407 28 1 0 -1.256598 -1.149902 2.066105 29 6 0 -3.462754 0.509555 -0.661066 30 1 0 -1.677536 1.324112 -1.442792 31 6 0 -4.042281 -0.284739 0.352073 32 1 0 -3.707257 -1.484877 2.100876 33 1 0 -4.074511 0.951305 -1.430423 34 1 0 0.402607 -2.197451 -0.856815 35 17 0 -0.821597 -3.672529 -0.552611 36 1 0 2.388555 0.978978 -1.855089 37 8 0 -5.340959 -0.531132 0.443131 38 6 0 -6.246973 0.015885 -0.530361 39 1 0 -7.232520 -0.314810 -0.223164 40 1 0 -6.200729 1.103547 -0.525463 41 1 0 -6.016028 -0.370415 -1.521766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391951 0.000000 3 C 2.399460 1.399706 0.000000 4 C 2.782555 2.430946 1.393029 0.000000 5 C 2.406391 2.796799 2.401843 1.388403 0.000000 6 C 1.390427 2.420541 2.774755 2.410651 1.390994 7 C 2.536179 1.506123 2.508355 3.799173 4.301475 8 O 2.746838 2.397055 3.694867 4.823567 4.992784 9 C 4.089700 3.579601 4.715074 5.946297 6.252106 10 C 4.403880 3.590794 4.387473 5.645525 6.183726 11 C 3.825671 2.650360 3.133076 4.480963 5.253260 12 C 4.171779 2.977577 2.909920 4.059806 4.999575 13 O 3.616143 2.344906 1.358601 2.412721 3.662871 14 H 1.079403 2.133413 3.375345 3.861943 3.386966 15 H 3.863029 3.401096 2.138991 1.080716 2.158665 16 H 3.388759 3.878491 3.380855 2.139070 1.081698 17 H 5.475961 4.588512 5.258708 6.547810 7.186303 18 H 4.331254 3.710622 4.482498 5.583221 6.005531 19 H 4.513105 4.287965 5.511692 6.641721 6.774564 20 H 4.626236 3.377147 3.703830 5.086084 5.978273 21 H 2.145157 3.396575 3.855887 3.391027 2.149531 22 H 4.798446 4.185583 5.250180 6.549064 6.940303 23 H 3.689741 2.722213 2.628318 3.538752 4.329263 24 C 5.510040 4.278791 3.930014 4.945933 6.042037 25 C 6.185555 5.089456 4.535871 5.238089 6.312986 26 C 6.485936 5.166393 4.861659 5.977452 7.144932 27 C 7.532469 6.403360 5.768071 6.407758 7.541159 28 H 5.796490 4.873076 4.301363 4.794177 5.738553 29 C 7.782276 6.463900 6.022597 7.019377 8.247120 30 H 6.371707 5.035273 4.907284 6.150119 7.277564 31 C 8.251437 7.006456 6.420705 7.217303 8.432800 32 H 8.193154 7.150720 6.445746 6.909864 7.991595 33 H 8.565580 7.217999 6.816698 7.860923 9.109828 34 H 4.359803 3.205517 1.976418 2.518902 3.891020 35 Cl 6.057784 5.042432 3.728162 3.708495 5.016930 36 H 3.129027 2.117895 2.855611 4.136148 4.721358 37 O 9.551217 8.310662 7.665869 8.385282 9.618699 38 C 10.494971 9.192611 8.592349 9.403662 10.680462 39 H 11.452120 10.168571 9.519519 10.256770 11.531873 40 H 10.548104 9.250462 8.805523 9.734615 10.972972 41 H 10.382321 9.038408 8.371415 9.179280 10.504976 6 7 8 9 10 6 C 0.000000 7 C 3.812534 0.000000 8 O 4.135233 1.424185 0.000000 9 C 5.460379 2.315804 1.422651 0.000000 10 C 5.661011 2.447384 2.328084 1.521229 0.000000 11 C 4.991863 1.577010 2.401283 2.379647 1.554194 12 C 5.049633 2.603647 3.561518 3.640888 2.459945 13 O 4.132224 2.745028 4.133805 4.847450 4.248722 14 H 2.147404 2.732849 2.363714 3.690628 4.320315 15 H 3.398412 4.646988 5.781737 6.824898 6.376398 16 H 2.149389 5.382948 6.045732 7.311507 7.228152 17 H 6.727194 3.367332 3.290216 2.200016 1.086982 18 H 5.468452 2.942038 2.723439 2.155574 1.089607 19 H 5.836516 3.227759 2.039750 1.087541 2.195455 20 H 5.792765 2.170440 3.022666 2.817545 2.157924 21 H 1.081180 4.678962 4.752359 6.075937 6.419284 22 H 6.187379 2.755787 2.079676 1.095353 2.167478 23 H 4.395848 2.829685 3.656580 3.955449 2.892210 24 C 6.285306 3.883715 4.858092 4.721526 3.368128 25 C 6.731522 5.006961 5.946705 5.873254 4.464463 26 C 7.367359 4.474813 5.435580 5.088913 3.814261 27 C 8.047580 6.255001 7.206125 7.014235 5.557786 28 H 6.187013 5.057134 5.930250 6.009721 4.670955 29 C 8.586473 5.838346 6.795563 6.380735 5.061700 30 H 7.376385 4.105001 5.012941 4.598225 3.532228 31 C 8.898032 6.616063 7.584168 7.243952 5.817876 32 H 8.579637 7.143039 8.072023 7.918936 6.452754 33 H 9.426029 6.465158 7.391725 6.887637 5.667384 34 H 4.637010 3.732317 5.100990 5.767826 5.023698 35 Cl 6.055715 5.639012 6.979839 7.557053 6.622442 36 H 4.320630 1.096269 2.060155 2.839869 3.157790 37 O 10.151197 7.935489 8.899726 8.513962 7.078958 38 C 11.180825 8.659683 9.612501 9.126607 7.763759 39 H 12.084852 9.690258 10.643271 10.155619 8.766119 40 H 11.346440 8.560442 9.394301 8.761812 7.425180 41 H 11.054429 8.514354 9.557164 9.158606 7.879857 11 12 13 14 15 11 C 0.000000 12 C 1.464662 0.000000 13 O 2.768956 2.348044 0.000000 14 H 4.079755 4.677413 4.475711 0.000000 15 H 5.115399 4.482176 2.657567 4.942360 0.000000 16 H 6.304571 5.952174 4.545317 4.284435 2.484046 17 H 2.197329 2.937899 4.901397 5.392969 7.194585 18 H 2.193729 2.556345 4.514998 4.249342 6.319967 19 H 3.352191 4.460049 5.784032 3.908969 7.570934 20 H 1.085798 2.107426 3.037062 4.876875 5.616895 21 H 5.913406 6.027395 5.213195 2.473707 4.295878 22 H 2.776450 4.183745 5.218197 4.408903 7.387155 23 H 2.170905 1.083676 2.504633 4.261727 4.012515 24 C 2.547888 1.390222 3.014495 6.062282 5.106913 25 C 3.806706 2.422783 3.741223 6.823427 5.209184 26 C 3.044103 2.469527 3.739915 6.972584 6.093159 27 C 4.961783 3.677822 4.839847 8.179579 6.230241 28 H 4.079033 2.629164 3.795862 6.467253 4.775168 29 C 4.407380 3.712976 4.829775 8.307917 6.977725 30 H 2.747079 2.725545 3.808200 6.765237 6.372535 31 C 5.213027 4.187830 5.305464 8.852442 7.047859 32 H 5.912871 4.559779 5.613032 8.872931 6.637625 33 H 5.056840 4.587953 5.572998 9.051414 7.814315 34 H 3.580393 2.819250 1.008637 5.297171 2.341682 35 Cl 5.273547 4.204227 2.946966 7.052133 2.980714 36 H 2.143457 3.254200 2.879242 3.330941 4.899805 37 O 6.526355 5.509351 6.529343 10.168533 8.120002 38 C 7.228027 6.418135 7.365696 11.073257 9.147960 39 H 8.258833 7.384726 8.307984 12.052247 9.938658 40 H 7.065942 6.411608 7.602904 11.031995 9.592468 41 H 7.171579 6.438971 7.078125 10.998980 8.878886 16 17 18 19 20 16 H 0.000000 17 H 8.226647 0.000000 18 H 6.993056 1.770144 0.000000 19 H 7.794201 2.736340 2.431524 0.000000 20 H 7.024134 2.372000 3.039478 3.866786 0.000000 21 H 2.480724 7.502582 6.158209 6.297078 6.740522 22 H 8.013922 2.453439 3.053998 1.779544 2.791310 23 H 5.227354 3.563336 2.605383 4.616203 3.048238 24 C 6.908980 3.433443 3.482626 5.532678 2.718623 25 C 7.031482 4.541961 4.284670 6.569525 4.123814 26 C 8.040699 3.544152 4.230411 5.968591 2.680435 27 C 8.197155 5.432458 5.429094 7.709100 5.087491 28 H 6.378151 4.937491 4.277460 6.614502 4.627604 29 C 9.074045 4.644363 5.401053 7.215659 4.006657 30 H 8.235322 3.203182 4.203610 5.540331 2.041143 31 C 9.154762 5.483700 5.916271 8.004977 5.047257 32 H 8.542841 6.357320 6.199745 8.555109 6.118739 33 H 9.955269 5.124061 6.135917 7.737265 4.463835 34 H 4.604241 5.597493 5.195941 6.686219 3.803995 35 Cl 5.407549 7.059113 6.673178 8.446425 5.432283 36 H 5.776204 3.888635 3.865532 3.821586 2.199501 37 O 10.284278 6.666093 7.158822 9.251657 6.312120 38 C 11.387578 7.217725 7.996382 9.894786 6.818070 39 H 12.189884 8.213854 8.940061 10.897387 7.884481 40 H 11.749540 6.754128 7.701353 9.479250 6.608293 41 H 11.207171 7.387700 8.222529 10.007701 6.654768 21 22 23 24 25 21 H 0.000000 22 H 6.825314 0.000000 23 H 5.326424 4.703103 0.000000 24 C 7.286149 5.116500 2.108853 0.000000 25 C 7.693693 6.395178 2.574248 1.423579 0.000000 26 C 8.390998 5.196851 3.415908 1.419207 2.437944 27 C 9.016049 7.441242 3.936012 2.427799 1.364169 28 H 7.087887 6.681406 2.310937 2.162437 1.080541 29 C 9.619118 6.446991 4.537611 2.428863 2.800170 30 H 8.390211 4.505237 3.793662 2.169613 3.421546 31 C 9.909554 7.474322 4.748181 2.798311 2.398809 32 H 9.506951 8.413131 4.630766 3.418077 2.139155 33 H 10.466916 6.793786 5.493497 3.404059 3.877670 34 H 5.704341 6.157958 2.876299 3.107362 3.499225 35 Cl 7.053637 7.964646 4.166328 3.933643 3.681038 36 H 5.185166 2.869129 3.679988 4.347354 5.576329 37 O 11.160376 8.709032 6.029447 4.121071 3.569706 38 C 12.214398 9.160800 7.089784 5.046008 4.790486 39 H 13.110849 10.214652 7.989756 5.999009 5.578906 40 H 12.366237 8.734549 7.155335 5.091260 5.023801 41 H 12.113031 9.116299 7.176303 5.112966 5.024218 26 27 28 29 30 26 C 0.000000 27 C 2.798270 0.000000 28 H 3.414593 2.122867 0.000000 29 C 1.368263 2.448562 3.880513 0.000000 30 H 1.079219 3.877460 4.313964 2.112251 0.000000 31 C 2.401120 1.409941 3.383259 1.411809 3.376679 32 H 3.877473 1.079842 2.473691 3.415532 4.956588 33 H 2.121952 3.427367 4.957964 1.077636 2.425826 34 H 3.852924 4.451591 3.520480 4.723051 4.131800 35 Cl 4.575899 4.151734 3.662041 4.947454 5.146987 36 H 4.661556 6.730187 5.761513 5.990314 4.101488 37 O 3.635572 2.317316 4.438347 2.414526 4.518773 38 C 4.197741 3.658944 5.744957 2.830666 4.839808 39 H 5.243542 4.331192 6.453663 3.883616 5.918733 40 H 4.110988 4.027082 6.019858 2.804946 4.620543 41 H 4.144268 4.026111 6.011039 2.834495 4.658344 31 32 33 34 35 31 C 0.000000 32 H 2.147297 0.000000 33 H 2.169362 4.305801 0.000000 34 H 4.987675 5.113382 5.503479 0.000000 35 Cl 4.761132 4.489304 5.721175 1.940893 0.000000 36 H 6.915504 7.673276 6.477063 3.876886 5.799831 37 O 1.324978 2.515298 2.704018 6.120051 5.593256 38 C 2.393686 3.952954 2.530753 7.015863 6.560457 39 H 3.241825 4.381517 3.610199 7.889297 7.244498 40 H 2.712251 4.451404 2.315800 7.389887 7.193518 41 H 2.722919 4.438015 2.350483 6.706645 6.230997 36 37 38 39 40 36 H 0.000000 37 O 8.204123 0.000000 38 C 8.789471 1.437977 0.000000 39 H 9.843889 2.017114 1.083989 0.000000 40 H 8.692481 2.085559 1.088655 1.779807 0.000000 41 H 8.518743 2.083835 1.088783 1.780256 1.788658 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4012945 0.1585337 0.1214891 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1905.3391450002 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1905.2478967403 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53924 LenP2D= 109287. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.15D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000054 -0.000280 -0.002067 Rot= 1.000000 0.000077 -0.000028 -0.000022 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 27018003. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 2996. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2236 243. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 2996. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2970 1985. Error on total polarization charges = 0.01956 SCF Done: E(RB3LYP) = -1383.68539992 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.60894108D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41871 -19.20179 -19.15804 -19.14461 -10.28742 Alpha occ. eigenvalues -- -10.26091 -10.24761 -10.23960 -10.23921 -10.22799 Alpha occ. eigenvalues -- -10.22118 -10.21772 -10.21522 -10.21194 -10.20660 Alpha occ. eigenvalues -- -10.20113 -10.19460 -10.18733 -10.17934 -10.17849 Alpha occ. eigenvalues -- -10.17506 -10.17280 -9.35157 -7.10793 -7.10715 Alpha occ. eigenvalues -- -7.10709 -1.11407 -1.06398 -1.05838 -0.90240 Alpha occ. eigenvalues -- -0.86287 -0.85037 -0.79926 -0.79301 -0.79016 Alpha occ. eigenvalues -- -0.75070 -0.74536 -0.72862 -0.71147 -0.68869 Alpha occ. eigenvalues -- -0.65464 -0.64036 -0.62806 -0.61224 -0.60860 Alpha occ. eigenvalues -- -0.57803 -0.56842 -0.54906 -0.54191 -0.52542 Alpha occ. eigenvalues -- -0.50823 -0.49991 -0.49710 -0.49407 -0.47786 Alpha occ. eigenvalues -- -0.47318 -0.46371 -0.46354 -0.45062 -0.44260 Alpha occ. eigenvalues -- -0.43486 -0.43163 -0.42145 -0.41887 -0.41502 Alpha occ. eigenvalues -- -0.40542 -0.39365 -0.38800 -0.37897 -0.37056 Alpha occ. eigenvalues -- -0.36693 -0.36176 -0.35544 -0.34861 -0.34325 Alpha occ. eigenvalues -- -0.33732 -0.29813 -0.28321 -0.27499 -0.26043 Alpha occ. eigenvalues -- -0.25719 -0.25157 -0.25045 -0.23400 Alpha virt. eigenvalues -- -0.12739 -0.04082 -0.02061 -0.00620 -0.00124 Alpha virt. eigenvalues -- 0.02984 0.04209 0.04566 0.05253 0.05913 Alpha virt. eigenvalues -- 0.06249 0.07183 0.07505 0.08621 0.09071 Alpha virt. eigenvalues -- 0.09281 0.09688 0.09872 0.10508 0.11089 Alpha virt. eigenvalues -- 0.11528 0.11966 0.12208 0.12478 0.12555 Alpha virt. eigenvalues -- 0.13434 0.13742 0.14254 0.14578 0.15232 Alpha virt. eigenvalues -- 0.15757 0.16680 0.17354 0.17531 0.18282 Alpha virt. eigenvalues -- 0.18896 0.19293 0.19578 0.19887 0.20562 Alpha virt. eigenvalues -- 0.20986 0.21371 0.21936 0.22016 0.22391 Alpha virt. eigenvalues -- 0.22765 0.23087 0.23686 0.24410 0.24523 Alpha virt. eigenvalues -- 0.25086 0.25487 0.25659 0.27008 0.27202 Alpha virt. eigenvalues -- 0.27959 0.28140 0.28839 0.29080 0.29985 Alpha virt. eigenvalues -- 0.30314 0.31046 0.31154 0.31681 0.32181 Alpha virt. eigenvalues -- 0.32495 0.32915 0.33337 0.33499 0.33882 Alpha virt. eigenvalues -- 0.34887 0.35027 0.35609 0.36048 0.36455 Alpha virt. eigenvalues -- 0.36536 0.36953 0.37228 0.37816 0.38049 Alpha virt. eigenvalues -- 0.38198 0.38800 0.39149 0.39655 0.39764 Alpha virt. eigenvalues -- 0.40592 0.40874 0.41025 0.41563 0.41739 Alpha virt. eigenvalues -- 0.41991 0.42345 0.42382 0.43268 0.43527 Alpha virt. eigenvalues -- 0.43814 0.43977 0.44087 0.44544 0.44702 Alpha virt. eigenvalues -- 0.45412 0.45854 0.46071 0.46431 0.46608 Alpha virt. eigenvalues -- 0.46816 0.47520 0.48094 0.48798 0.49201 Alpha virt. eigenvalues -- 0.49577 0.50057 0.50308 0.50606 0.51208 Alpha virt. eigenvalues -- 0.51625 0.51933 0.52490 0.52866 0.53394 Alpha virt. eigenvalues -- 0.54262 0.54691 0.56696 0.57387 0.58158 Alpha virt. eigenvalues -- 0.58690 0.58862 0.59581 0.60166 0.60781 Alpha virt. eigenvalues -- 0.61297 0.61641 0.61763 0.62345 0.63206 Alpha virt. eigenvalues -- 0.63640 0.63959 0.65113 0.65441 0.65886 Alpha virt. eigenvalues -- 0.66578 0.67064 0.67451 0.67653 0.68379 Alpha virt. eigenvalues -- 0.68625 0.69340 0.70372 0.70837 0.71539 Alpha virt. eigenvalues -- 0.71883 0.72423 0.72980 0.73203 0.74340 Alpha virt. eigenvalues -- 0.74490 0.74971 0.75582 0.76279 0.77105 Alpha virt. eigenvalues -- 0.77351 0.78215 0.78553 0.79600 0.79764 Alpha virt. eigenvalues -- 0.80505 0.81533 0.81754 0.82351 0.82728 Alpha virt. eigenvalues -- 0.83828 0.83997 0.84874 0.85270 0.85667 Alpha virt. eigenvalues -- 0.86617 0.86818 0.87705 0.88144 0.88741 Alpha virt. eigenvalues -- 0.88932 0.90244 0.91245 0.91442 0.92326 Alpha virt. eigenvalues -- 0.93045 0.93851 0.94100 0.94498 0.94806 Alpha virt. eigenvalues -- 0.95617 0.96003 0.96617 0.97384 0.97760 Alpha virt. eigenvalues -- 0.98221 0.98430 0.99187 0.99809 1.00330 Alpha virt. eigenvalues -- 1.00884 1.01273 1.02063 1.02593 1.03355 Alpha virt. eigenvalues -- 1.04006 1.04652 1.05066 1.05161 1.05777 Alpha virt. eigenvalues -- 1.07050 1.07092 1.07848 1.08949 1.09399 Alpha virt. eigenvalues -- 1.09803 1.10373 1.11959 1.13050 1.13515 Alpha virt. eigenvalues -- 1.13948 1.14412 1.15407 1.15587 1.15946 Alpha virt. eigenvalues -- 1.17202 1.17545 1.18001 1.18153 1.19272 Alpha virt. eigenvalues -- 1.20769 1.21210 1.21696 1.22049 1.22609 Alpha virt. eigenvalues -- 1.23045 1.23665 1.23888 1.24907 1.25063 Alpha virt. eigenvalues -- 1.25413 1.26736 1.28007 1.28567 1.29473 Alpha virt. eigenvalues -- 1.29683 1.29908 1.30111 1.31219 1.31495 Alpha virt. eigenvalues -- 1.32109 1.32828 1.33158 1.34313 1.34518 Alpha virt. eigenvalues -- 1.35253 1.35629 1.35690 1.36655 1.37206 Alpha virt. eigenvalues -- 1.37808 1.38352 1.38975 1.39725 1.39993 Alpha virt. eigenvalues -- 1.40505 1.41363 1.41599 1.41792 1.42150 Alpha virt. eigenvalues -- 1.43695 1.43765 1.44639 1.45369 1.45815 Alpha virt. eigenvalues -- 1.46769 1.47397 1.47962 1.48051 1.48729 Alpha virt. eigenvalues -- 1.49246 1.49947 1.50940 1.51052 1.51742 Alpha virt. eigenvalues -- 1.52814 1.53137 1.53357 1.54686 1.55207 Alpha virt. eigenvalues -- 1.55515 1.56162 1.57297 1.57622 1.58148 Alpha virt. eigenvalues -- 1.58727 1.58950 1.59747 1.60741 1.62071 Alpha virt. eigenvalues -- 1.62236 1.63596 1.64443 1.64633 1.66091 Alpha virt. eigenvalues -- 1.66550 1.67040 1.67110 1.67852 1.68804 Alpha virt. eigenvalues -- 1.70257 1.70344 1.70872 1.72227 1.73221 Alpha virt. eigenvalues -- 1.74474 1.75234 1.75880 1.76483 1.78352 Alpha virt. eigenvalues -- 1.79291 1.80040 1.81637 1.82110 1.83389 Alpha virt. eigenvalues -- 1.83705 1.84004 1.85216 1.86119 1.86696 Alpha virt. eigenvalues -- 1.88212 1.89044 1.89432 1.90727 1.91444 Alpha virt. eigenvalues -- 1.91846 1.91997 1.92959 1.93900 1.95790 Alpha virt. eigenvalues -- 1.96186 1.97061 1.97971 1.98480 1.99716 Alpha virt. eigenvalues -- 1.99899 2.00994 2.02225 2.02593 2.02992 Alpha virt. eigenvalues -- 2.04280 2.05862 2.06778 2.07380 2.08239 Alpha virt. eigenvalues -- 2.09807 2.10547 2.11895 2.13386 2.14196 Alpha virt. eigenvalues -- 2.15077 2.15922 2.16486 2.16727 2.16966 Alpha virt. eigenvalues -- 2.17497 2.17969 2.18469 2.19062 2.19852 Alpha virt. eigenvalues -- 2.20249 2.20645 2.22036 2.24318 2.24677 Alpha virt. eigenvalues -- 2.25449 2.25787 2.26325 2.27974 2.28240 Alpha virt. eigenvalues -- 2.28575 2.29667 2.31491 2.31696 2.32452 Alpha virt. eigenvalues -- 2.33775 2.34401 2.35761 2.36612 2.37430 Alpha virt. eigenvalues -- 2.38683 2.39431 2.40304 2.41573 2.42163 Alpha virt. eigenvalues -- 2.43559 2.44911 2.45881 2.48047 2.49275 Alpha virt. eigenvalues -- 2.49546 2.51467 2.52084 2.53375 2.54368 Alpha virt. eigenvalues -- 2.54830 2.56927 2.58014 2.59226 2.59589 Alpha virt. eigenvalues -- 2.61267 2.61709 2.63162 2.64184 2.64418 Alpha virt. eigenvalues -- 2.66230 2.67275 2.67334 2.68003 2.68440 Alpha virt. eigenvalues -- 2.69069 2.70214 2.70973 2.72000 2.72243 Alpha virt. eigenvalues -- 2.72897 2.73371 2.74432 2.74748 2.74988 Alpha virt. eigenvalues -- 2.76116 2.76551 2.76784 2.77422 2.78152 Alpha virt. eigenvalues -- 2.78810 2.79160 2.79647 2.80467 2.80844 Alpha virt. eigenvalues -- 2.81586 2.82528 2.83295 2.83788 2.84003 Alpha virt. eigenvalues -- 2.85034 2.85433 2.85859 2.86309 2.86860 Alpha virt. eigenvalues -- 2.87606 2.88311 2.88606 2.89872 2.90932 Alpha virt. eigenvalues -- 2.91141 2.92300 2.93364 2.94066 2.94846 Alpha virt. eigenvalues -- 2.95272 2.95551 2.96484 2.97086 2.97275 Alpha virt. eigenvalues -- 2.98147 2.98247 2.98908 2.99794 3.00416 Alpha virt. eigenvalues -- 3.01023 3.01712 3.02233 3.02890 3.03202 Alpha virt. eigenvalues -- 3.03240 3.03948 3.04552 3.04831 3.05199 Alpha virt. eigenvalues -- 3.05961 3.06678 3.06814 3.07520 3.08012 Alpha virt. eigenvalues -- 3.08538 3.08950 3.10602 3.11444 3.11741 Alpha virt. eigenvalues -- 3.12586 3.13003 3.13129 3.13934 3.14200 Alpha virt. eigenvalues -- 3.14472 3.15379 3.15912 3.16459 3.17178 Alpha virt. eigenvalues -- 3.18136 3.18678 3.19070 3.19794 3.20165 Alpha virt. eigenvalues -- 3.20638 3.21164 3.22197 3.22480 3.22737 Alpha virt. eigenvalues -- 3.23206 3.24244 3.25516 3.25630 3.26104 Alpha virt. eigenvalues -- 3.26501 3.27187 3.28093 3.28536 3.28742 Alpha virt. eigenvalues -- 3.29481 3.29942 3.30516 3.30798 3.31512 Alpha virt. eigenvalues -- 3.32115 3.33596 3.34257 3.34383 3.35097 Alpha virt. eigenvalues -- 3.36042 3.36415 3.37164 3.37707 3.38190 Alpha virt. eigenvalues -- 3.38670 3.38794 3.39737 3.40411 3.41052 Alpha virt. eigenvalues -- 3.41897 3.42505 3.43629 3.44164 3.44839 Alpha virt. eigenvalues -- 3.45247 3.45791 3.46437 3.46874 3.47233 Alpha virt. eigenvalues -- 3.48164 3.48699 3.49364 3.49491 3.50977 Alpha virt. eigenvalues -- 3.51057 3.51440 3.52405 3.53036 3.53583 Alpha virt. eigenvalues -- 3.54735 3.55639 3.55792 3.56560 3.57377 Alpha virt. eigenvalues -- 3.58233 3.58509 3.58851 3.60247 3.60478 Alpha virt. eigenvalues -- 3.61643 3.62628 3.63270 3.63558 3.64246 Alpha virt. eigenvalues -- 3.65770 3.66357 3.66927 3.67551 3.68374 Alpha virt. eigenvalues -- 3.68669 3.69397 3.69727 3.70704 3.71849 Alpha virt. eigenvalues -- 3.73007 3.73559 3.73912 3.74687 3.75160 Alpha virt. eigenvalues -- 3.76223 3.76946 3.77223 3.77688 3.78859 Alpha virt. eigenvalues -- 3.79308 3.80156 3.80408 3.80760 3.81029 Alpha virt. eigenvalues -- 3.81697 3.82761 3.83598 3.84282 3.84945 Alpha virt. eigenvalues -- 3.85109 3.85301 3.85953 3.87334 3.87856 Alpha virt. eigenvalues -- 3.88300 3.88586 3.89363 3.89983 3.91093 Alpha virt. eigenvalues -- 3.91653 3.92287 3.93420 3.94251 3.94836 Alpha virt. eigenvalues -- 3.95049 3.96109 3.96365 3.97215 3.97630 Alpha virt. eigenvalues -- 3.98442 3.99072 4.00110 4.00710 4.01710 Alpha virt. eigenvalues -- 4.03244 4.03720 4.04037 4.05164 4.05858 Alpha virt. eigenvalues -- 4.06977 4.07323 4.07648 4.08007 4.09066 Alpha virt. eigenvalues -- 4.09880 4.10290 4.10749 4.11274 4.11984 Alpha virt. eigenvalues -- 4.13034 4.14316 4.14994 4.15319 4.16852 Alpha virt. eigenvalues -- 4.17443 4.17898 4.18365 4.19258 4.19986 Alpha virt. eigenvalues -- 4.20669 4.20705 4.21088 4.22070 4.22786 Alpha virt. eigenvalues -- 4.23316 4.23612 4.24070 4.25227 4.25415 Alpha virt. eigenvalues -- 4.26119 4.26550 4.27259 4.28219 4.29422 Alpha virt. eigenvalues -- 4.29732 4.29893 4.30888 4.31517 4.32075 Alpha virt. eigenvalues -- 4.32812 4.34105 4.35013 4.35669 4.36666 Alpha virt. eigenvalues -- 4.37414 4.38770 4.39933 4.40492 4.42066 Alpha virt. eigenvalues -- 4.42719 4.43546 4.44958 4.46159 4.47676 Alpha virt. eigenvalues -- 4.48747 4.50230 4.50367 4.50876 4.51714 Alpha virt. eigenvalues -- 4.52439 4.53025 4.54095 4.54722 4.55777 Alpha virt. eigenvalues -- 4.56486 4.57518 4.59031 4.59964 4.61993 Alpha virt. eigenvalues -- 4.62948 4.63909 4.65066 4.66167 4.67342 Alpha virt. eigenvalues -- 4.67598 4.68404 4.68970 4.69461 4.71002 Alpha virt. eigenvalues -- 4.71630 4.71889 4.72712 4.73496 4.73688 Alpha virt. eigenvalues -- 4.74422 4.75962 4.76923 4.77624 4.78058 Alpha virt. eigenvalues -- 4.80224 4.80647 4.81521 4.82216 4.83561 Alpha virt. eigenvalues -- 4.85347 4.86341 4.88829 4.90280 4.90914 Alpha virt. eigenvalues -- 4.92100 4.93177 4.94764 4.95707 4.96221 Alpha virt. eigenvalues -- 4.96547 4.97560 4.98644 4.99789 5.00750 Alpha virt. eigenvalues -- 5.01687 5.02539 5.03135 5.05216 5.06955 Alpha virt. eigenvalues -- 5.08415 5.11010 5.11397 5.12805 5.13493 Alpha virt. eigenvalues -- 5.14377 5.15272 5.16397 5.17403 5.18932 Alpha virt. eigenvalues -- 5.20045 5.20715 5.22583 5.23987 5.24750 Alpha virt. eigenvalues -- 5.25161 5.26539 5.26878 5.29106 5.29871 Alpha virt. eigenvalues -- 5.30959 5.31884 5.32408 5.34257 5.34788 Alpha virt. eigenvalues -- 5.36136 5.37526 5.38557 5.38806 5.40786 Alpha virt. eigenvalues -- 5.41766 5.43384 5.44547 5.45782 5.47971 Alpha virt. eigenvalues -- 5.49588 5.51686 5.52860 5.53979 5.55226 Alpha virt. eigenvalues -- 5.55330 5.56214 5.56852 5.59437 5.60181 Alpha virt. eigenvalues -- 5.62112 5.63761 5.65007 5.67139 5.68296 Alpha virt. eigenvalues -- 5.70192 5.71515 5.73400 5.74217 5.76422 Alpha virt. eigenvalues -- 5.78773 5.80291 5.85044 5.86135 5.89624 Alpha virt. eigenvalues -- 5.91418 5.94107 5.96898 5.99563 6.04104 Alpha virt. eigenvalues -- 6.05710 6.08993 6.09636 6.17734 6.25770 Alpha virt. eigenvalues -- 6.27422 6.31745 6.38203 6.39814 6.42996 Alpha virt. eigenvalues -- 6.49354 6.57540 6.67145 6.71790 6.78961 Alpha virt. eigenvalues -- 6.81533 6.83572 6.85941 6.90621 6.91028 Alpha virt. eigenvalues -- 6.93042 6.94126 7.05346 7.17204 7.28641 Alpha virt. eigenvalues -- 7.35005 7.41298 7.46623 7.47645 7.58263 Alpha virt. eigenvalues -- 8.13244 8.13526 8.16763 8.20025 8.27161 Alpha virt. eigenvalues -- 10.78033 10.82647 10.98710 22.61200 22.79169 Alpha virt. eigenvalues -- 22.97770 23.07694 23.11053 23.13794 23.16137 Alpha virt. eigenvalues -- 23.20940 23.21710 23.25962 23.27442 23.28701 Alpha virt. eigenvalues -- 23.34142 23.40378 23.48820 23.55836 24.02012 Alpha virt. eigenvalues -- 24.05729 24.86822 44.25296 44.31671 44.45719 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.383214 0.071955 0.186200 -0.251773 0.134644 0.305438 2 C 0.071955 6.136651 -0.200813 0.276524 -0.256736 0.135230 3 C 0.186200 -0.200813 5.641683 0.043991 0.254571 -0.242627 4 C -0.251773 0.276524 0.043991 5.492306 0.151835 0.157836 5 C 0.134644 -0.256736 0.254571 0.151835 5.230356 0.289489 6 C 0.305438 0.135230 -0.242627 0.157836 0.289489 5.147925 7 C -0.084539 0.186944 -0.045027 -0.007461 -0.001834 0.004768 8 O 0.034241 -0.130869 0.002423 -0.000334 0.000520 -0.000041 9 C -0.003139 0.002457 0.001233 0.000075 -0.000024 0.000004 10 C 0.001277 -0.000790 0.003031 -0.000148 0.000058 -0.000083 11 C 0.032285 0.098302 -0.085292 0.011567 -0.002361 0.001051 12 C -0.009052 -0.050834 -0.015082 -0.007020 0.001352 -0.000355 13 O 0.005340 -0.151009 0.363124 -0.079383 0.011359 -0.002049 14 H 0.441915 -0.058301 0.013963 -0.006533 0.013421 -0.039575 15 H -0.011546 0.037476 -0.105618 0.451664 -0.072086 0.023134 16 H 0.008477 -0.003174 0.010106 -0.035032 0.425157 -0.036351 17 H -0.000179 -0.000413 0.000008 0.000000 -0.000001 0.000003 18 H 0.000996 -0.002604 0.000548 -0.000057 0.000010 0.000005 19 H -0.000869 0.002544 -0.000001 0.000005 -0.000005 -0.000037 20 H -0.000754 0.002368 0.000525 0.000162 -0.000028 0.000056 21 H -0.044521 0.012979 -0.004265 0.011826 -0.040259 0.433773 22 H 0.000489 -0.003174 0.000267 -0.000011 0.000002 0.000021 23 H -0.003782 0.003393 0.000101 0.006552 -0.001268 0.000979 24 C 0.001696 -0.017205 0.015870 -0.003929 0.001009 -0.000541 25 C -0.000156 0.002215 -0.000328 0.000785 -0.000129 0.000046 26 C -0.000196 -0.003767 0.005485 0.000352 0.000001 -0.000001 27 C 0.000025 -0.000698 -0.000010 -0.000199 0.000039 -0.000009 28 H -0.000085 0.000273 0.000192 0.000728 -0.000082 0.000022 29 C 0.000007 -0.000093 -0.000271 -0.000040 0.000003 -0.000001 30 H -0.000011 -0.000201 0.000248 0.000006 0.000001 -0.000000 31 C -0.000003 0.000055 0.000139 0.000021 -0.000002 0.000001 32 H 0.000000 -0.000002 -0.000002 -0.000002 0.000000 -0.000000 33 H 0.000000 0.000001 -0.000004 -0.000000 0.000000 -0.000000 34 H 0.000994 0.008133 -0.028186 -0.012488 0.003778 -0.000705 35 Cl -0.000559 0.000864 -0.003965 -0.007205 -0.005750 0.000624 36 H -0.001964 -0.072522 0.009854 0.001361 -0.000384 0.001072 37 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 40 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.084539 0.034241 -0.003139 0.001277 0.032285 -0.009052 2 C 0.186944 -0.130869 0.002457 -0.000790 0.098302 -0.050834 3 C -0.045027 0.002423 0.001233 0.003031 -0.085292 -0.015082 4 C -0.007461 -0.000334 0.000075 -0.000148 0.011567 -0.007020 5 C -0.001834 0.000520 -0.000024 0.000058 -0.002361 0.001352 6 C 0.004768 -0.000041 0.000004 -0.000083 0.001051 -0.000355 7 C 4.960293 0.331874 -0.033882 -0.041859 0.082250 0.051230 8 O 0.331874 8.034812 0.289324 -0.057835 -0.109818 0.026063 9 C -0.033882 0.289324 4.708158 0.295284 -0.074601 0.011209 10 C -0.041859 -0.057835 0.295284 4.984360 0.301832 -0.027998 11 C 0.082250 -0.109818 -0.074601 0.301832 5.506624 0.002960 12 C 0.051230 0.026063 0.011209 -0.027998 0.002960 5.452661 13 O 0.003961 -0.000009 0.000463 0.001345 0.029004 -0.012844 14 H -0.015170 0.025138 -0.000658 0.000234 0.002345 -0.000403 15 H -0.001420 0.000008 -0.000002 -0.000010 0.000731 0.000251 16 H 0.000250 0.000001 0.000000 0.000001 -0.000016 -0.000005 17 H 0.012884 0.004798 -0.020043 0.411653 -0.036671 -0.001085 18 H 0.000429 0.006469 -0.029191 0.414422 -0.055888 0.014666 19 H 0.004496 -0.038008 0.403892 -0.016746 0.012241 -0.001470 20 H -0.022108 0.002498 0.000855 -0.030963 0.419720 -0.009222 21 H -0.000335 -0.000161 0.000002 -0.000007 -0.000023 0.000019 22 H 0.001453 -0.039915 0.425793 -0.060401 -0.026042 0.005821 23 H -0.005421 0.001910 0.000620 -0.001995 -0.042706 0.402137 24 C 0.012378 -0.000368 0.000861 0.010193 -0.024024 0.226412 25 C -0.001642 0.000038 -0.000044 0.000137 0.010465 -0.038291 26 C -0.000218 0.000156 0.000558 -0.004248 -0.025898 -0.110567 27 C 0.000421 0.000001 0.000003 0.000394 -0.003250 -0.022133 28 H -0.000102 0.000000 0.000006 -0.000036 0.000810 -0.003059 29 C 0.000028 0.000001 -0.000010 0.000244 0.000730 0.012261 30 H -0.000010 0.000034 0.000144 -0.001189 -0.000473 -0.002311 31 C -0.000067 0.000000 0.000000 0.000019 -0.000435 -0.004479 32 H 0.000001 0.000000 0.000000 -0.000002 0.000019 -0.000442 33 H 0.000002 -0.000000 -0.000000 -0.000001 0.000119 -0.000544 34 H -0.002583 -0.000000 -0.000021 0.000017 -0.002383 0.002450 35 Cl 0.001006 -0.000000 0.000003 -0.000001 -0.000029 -0.012137 36 H 0.450784 -0.036385 -0.000830 0.007189 -0.097837 0.014552 37 O 0.000000 0.000000 0.000000 0.000000 -0.000004 0.000085 38 C -0.000000 0.000000 0.000000 -0.000000 0.000002 0.000056 39 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000001 40 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000003 41 H -0.000000 -0.000000 0.000000 -0.000000 0.000001 -0.000005 13 14 15 16 17 18 1 C 0.005340 0.441915 -0.011546 0.008477 -0.000179 0.000996 2 C -0.151009 -0.058301 0.037476 -0.003174 -0.000413 -0.002604 3 C 0.363124 0.013963 -0.105618 0.010106 0.000008 0.000548 4 C -0.079383 -0.006533 0.451664 -0.035032 0.000000 -0.000057 5 C 0.011359 0.013421 -0.072086 0.425157 -0.000001 0.000010 6 C -0.002049 -0.039575 0.023134 -0.036351 0.000003 0.000005 7 C 0.003961 -0.015170 -0.001420 0.000250 0.012884 0.000429 8 O -0.000009 0.025138 0.000008 0.000001 0.004798 0.006469 9 C 0.000463 -0.000658 -0.000002 0.000000 -0.020043 -0.029191 10 C 0.001345 0.000234 -0.000010 0.000001 0.411653 0.414422 11 C 0.029004 0.002345 0.000731 -0.000016 -0.036671 -0.055888 12 C -0.012844 -0.000403 0.000251 -0.000005 -0.001085 0.014666 13 O 7.969627 -0.000108 -0.004267 -0.000190 -0.000069 0.000029 14 H -0.000108 0.484549 -0.000050 -0.000255 -0.000020 0.000153 15 H -0.004267 -0.000050 0.539321 -0.007668 -0.000000 0.000000 16 H -0.000190 -0.000255 -0.007668 0.493321 -0.000000 -0.000000 17 H -0.000069 -0.000020 -0.000000 -0.000000 0.547781 -0.018322 18 H 0.000029 0.000153 0.000000 -0.000000 -0.018322 0.565506 19 H 0.000007 -0.000542 0.000000 -0.000000 0.001353 -0.011857 20 H -0.000011 -0.000042 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0.000273 -0.000093 -0.000201 3 C -0.000328 0.005485 -0.000010 0.000192 -0.000271 0.000248 4 C 0.000785 0.000352 -0.000199 0.000728 -0.000040 0.000006 5 C -0.000129 0.000001 0.000039 -0.000082 0.000003 0.000001 6 C 0.000046 -0.000001 -0.000009 0.000022 -0.000001 -0.000000 7 C -0.001642 -0.000218 0.000421 -0.000102 0.000028 -0.000010 8 O 0.000038 0.000156 0.000001 0.000000 0.000001 0.000034 9 C -0.000044 0.000558 0.000003 0.000006 -0.000010 0.000144 10 C 0.000137 -0.004248 0.000394 -0.000036 0.000244 -0.001189 11 C 0.010465 -0.025898 -0.003250 0.000810 0.000730 -0.000473 12 C -0.038291 -0.110567 -0.022133 -0.003059 0.012261 -0.002311 13 O 0.000208 0.001944 0.000561 -0.000737 0.000431 -0.000220 14 H -0.000003 -0.000002 0.000000 -0.000001 0.000000 -0.000000 15 H 0.000481 -0.000063 -0.000151 0.000071 -0.000008 -0.000001 16 H -0.000002 0.000000 0.000000 -0.000001 0.000000 0.000000 17 H 0.000196 -0.000222 0.000031 -0.000003 -0.000080 0.000438 18 H -0.000025 0.001083 -0.000027 0.000018 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Cl -0.033054 0.008239 0.029963 0.003543 0.000394 0.000183 36 H 0.000076 0.000492 -0.000004 0.000001 -0.000003 0.000113 37 O 0.001729 0.013803 -0.051356 -0.000136 -0.084141 -0.000074 38 C -0.000340 -0.005625 0.001506 0.000022 -0.007871 -0.000097 39 H 0.000107 0.000517 -0.001071 0.000000 -0.000983 0.000002 40 H -0.000535 -0.002715 0.003137 -0.000003 0.005193 -0.000031 41 H 0.000022 -0.001455 0.001162 -0.000001 0.003775 0.000010 31 32 33 34 35 36 1 C -0.000003 0.000000 0.000000 0.000994 -0.000559 -0.001964 2 C 0.000055 -0.000002 0.000001 0.008133 0.000864 -0.072522 3 C 0.000139 -0.000002 -0.000004 -0.028186 -0.003965 0.009854 4 C 0.000021 -0.000002 -0.000000 -0.012488 -0.007205 0.001361 5 C -0.000002 0.000000 0.000000 0.003778 -0.005750 -0.000384 6 C 0.000001 -0.000000 -0.000000 -0.000705 0.000624 0.001072 7 C -0.000067 0.000001 0.000002 -0.002583 0.001006 0.450784 8 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.036385 9 C 0.000000 0.000000 -0.000000 -0.000021 0.000003 -0.000830 10 C 0.000019 -0.000002 -0.000001 0.000017 -0.000001 0.007189 11 C -0.000435 0.000019 0.000119 -0.002383 -0.000029 -0.097837 12 C -0.004479 -0.000442 -0.000544 0.002450 -0.012137 0.014552 13 O 0.000088 -0.000001 -0.000004 0.310051 -0.057310 0.002038 14 H -0.000000 0.000000 0.000000 0.000035 -0.000002 0.001453 15 H 0.000015 -0.000002 -0.000000 0.000348 0.040938 0.000082 16 H -0.000000 0.000000 0.000000 -0.000036 -0.000175 -0.000001 17 H -0.000029 0.000001 0.000006 0.000003 -0.000000 -0.000033 18 H 0.000019 -0.000001 -0.000001 -0.000001 0.000001 0.000492 19 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.001563 20 H 0.000046 -0.000000 -0.000002 -0.000202 0.000012 -0.006276 21 H 0.000000 -0.000000 -0.000000 -0.000007 0.000003 0.000011 22 H 0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.008734 23 H 0.000714 -0.000076 0.000000 -0.000713 -0.000544 0.000893 24 C -0.133491 0.012438 0.008609 0.000129 0.016396 0.000404 25 C 0.076528 -0.032144 -0.000298 0.001317 -0.033054 0.000076 26 C 0.166524 -0.006387 -0.027156 0.001009 0.008239 0.000492 27 C 0.270771 0.436011 0.004123 0.000169 0.029963 -0.000004 28 H 0.012288 -0.006540 0.000022 -0.000297 0.003543 0.000001 29 C 0.154088 0.017393 0.434733 -0.000237 0.000394 -0.000003 30 H 0.001042 0.000058 -0.002542 0.000174 0.000183 0.000113 31 C 4.933095 -0.069211 -0.039722 0.000077 -0.006809 0.000004 32 H -0.069211 0.487536 -0.000006 0.000005 0.000617 0.000000 33 H -0.039722 -0.000006 0.472863 -0.000003 0.000005 -0.000000 34 H 0.000077 0.000005 -0.000003 0.387449 0.093963 0.000016 35 Cl -0.006809 0.000617 0.000005 0.093963 17.745281 0.000001 36 H 0.000004 0.000000 -0.000000 0.000016 0.000001 0.613757 37 O 0.402921 0.010688 -0.008125 -0.000000 -0.000026 0.000000 38 C -0.057583 -0.000429 0.003452 -0.000000 -0.000023 0.000000 39 H 0.003329 -0.000217 -0.000525 -0.000000 0.000000 0.000000 40 H -0.008956 0.000180 0.001745 0.000000 0.000001 0.000000 41 H -0.007191 0.000117 0.001075 -0.000000 0.000001 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 4 C 0.000000 0.000000 0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000002 -0.000000 -0.000000 0.000001 12 C 0.000085 0.000056 -0.000001 0.000003 -0.000005 13 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H 0.000000 0.000001 0.000000 0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.001958 0.000885 -0.000075 0.000444 0.000071 25 C 0.001729 -0.000340 0.000107 -0.000535 0.000022 26 C 0.013803 -0.005625 0.000517 -0.002715 -0.001455 27 C -0.051356 0.001506 -0.001071 0.003137 0.001162 28 H -0.000136 0.000022 0.000000 -0.000003 -0.000001 29 C -0.084141 -0.007871 -0.000983 0.005193 0.003775 30 H -0.000074 -0.000097 0.000002 -0.000031 0.000010 31 C 0.402921 -0.057583 0.003329 -0.008956 -0.007191 32 H 0.010688 -0.000429 -0.000217 0.000180 0.000117 33 H -0.008125 0.003452 -0.000525 0.001745 0.001075 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000026 -0.000023 0.000000 0.000001 0.000001 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.826175 0.232946 -0.027379 -0.037686 -0.037004 38 C 0.232946 4.762369 0.404232 0.408712 0.410497 39 H -0.027379 0.404232 0.519589 -0.019077 -0.018873 40 H -0.037686 0.408712 -0.019077 0.546210 -0.033073 41 H -0.037004 0.410497 -0.018873 -0.033073 0.542124 Mulliken charges: 1 1 C -0.196064 2 C -0.025160 3 C 0.177926 4 C -0.195981 5 C -0.136659 6 C -0.179103 7 C 0.158226 8 O -0.346568 9 C 0.021501 10 C -0.187376 11 C 0.074693 12 C 0.105155 13 O -0.372430 14 H 0.142555 15 H 0.109476 16 H 0.149442 17 H 0.105574 18 H 0.102109 19 H 0.101246 20 H 0.085519 21 H 0.145318 22 H 0.084633 23 H 0.184962 24 C 0.003181 25 C -0.076152 26 C -0.154174 27 C -0.187719 28 H 0.147302 29 C -0.158335 30 H 0.157950 31 C 0.306195 32 H 0.150400 33 H 0.152180 34 H 0.237745 35 Cl -0.814449 36 H 0.104423 37 O -0.240460 38 C -0.152711 39 H 0.140424 40 H 0.136452 41 H 0.138749 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.053509 2 C -0.025160 3 C 0.177926 4 C -0.086505 5 C 0.012783 6 C -0.033784 7 C 0.262649 8 O -0.346568 9 C 0.207381 10 C 0.020308 11 C 0.160212 12 C 0.290116 13 O -0.134685 24 C 0.003181 25 C 0.071150 26 C 0.003777 27 C -0.037319 29 C -0.006155 31 C 0.306195 35 Cl -0.814449 37 O -0.240460 38 C 0.262914 Electronic spatial extent (au): = 8742.5294 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.4917 Y= 15.7203 Z= 1.9728 Tot= 17.1219 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.4426 YY= -171.6100 ZZ= -133.4447 XY= -14.9555 XZ= 8.6525 YZ= -12.9257 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 36.7232 YY= -37.4443 ZZ= 0.7211 XY= -14.9555 XZ= 8.6525 YZ= -12.9257 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -324.6735 YYY= 380.1596 ZZZ= 14.6102 XYY= 51.6091 XXY= 71.2290 XXZ= -22.4259 XZZ= -27.2399 YZZ= 70.2565 YYZ= 36.9351 XYZ= 12.4368 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6167.2189 YYYY= -3757.3590 ZZZZ= -538.0981 XXXY= -147.6999 XXXZ= 391.7036 YYYX= -142.1843 YYYZ= -118.1926 ZZZX= -18.5332 ZZZY= -30.1077 XXYY= -1856.7335 XXZZ= -1397.8916 YYZZ= -645.5471 XXYZ= -61.5276 YYXZ= 4.5256 ZZXY= 37.0475 N-N= 1.905247896740D+03 E-N=-7.056159375825D+03 KE= 1.378343084356D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 589.711 18.421 363.721 19.622 -28.874 286.390 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53924 LenP2D= 109287. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081188 0.000027829 0.000071650 2 6 -0.000005695 0.000000894 -0.000001002 3 6 0.000006266 -0.000009290 -0.000036175 4 6 0.000019905 -0.000005321 0.000000170 5 6 -0.000046924 0.000028206 0.000067872 6 6 -0.000066657 0.000030948 0.000122629 7 6 -0.000017468 -0.000014186 -0.000081823 8 8 -0.000038131 -0.000025007 -0.000197670 9 6 0.000031193 0.000011231 -0.000093424 10 6 0.000097016 0.000003703 0.000029298 11 6 0.000010335 0.000038624 0.000004515 12 6 0.000010465 0.000012936 0.000015104 13 8 0.000047483 -0.000031993 -0.000102705 14 1 -0.000094098 0.000034997 0.000110508 15 1 0.000035346 -0.000010640 -0.000040627 16 1 -0.000034034 0.000030551 0.000099895 17 1 0.000109943 -0.000007720 0.000121604 18 1 0.000183939 -0.000019908 -0.000033837 19 1 0.000090781 -0.000016721 -0.000160425 20 1 -0.000018327 0.000066604 0.000041008 21 1 -0.000112712 0.000054159 0.000182344 22 1 -0.000049625 -0.000007008 -0.000049407 23 1 -0.000000576 -0.000006015 -0.000038207 24 6 -0.000018097 0.000021936 0.000013097 25 6 0.000022165 -0.000032901 -0.000037680 26 6 -0.000008840 0.000073138 0.000052833 27 6 0.000011665 -0.000061896 -0.000037685 28 1 0.000022774 -0.000071393 -0.000069248 29 6 -0.000024840 0.000047611 0.000056092 30 1 -0.000038171 0.000121180 0.000099631 31 6 0.000012437 -0.000013209 -0.000003053 32 1 0.000036475 -0.000106518 -0.000082116 33 1 -0.000021911 0.000090484 0.000088661 34 1 0.000027257 -0.000026811 -0.000107253 35 17 0.000001261 -0.000015710 -0.000059315 36 1 -0.000094586 -0.000102064 -0.000024553 37 8 0.000016494 -0.000041881 -0.000019237 38 6 -0.000007320 -0.000015392 0.000011910 39 1 0.000015775 -0.000064815 -0.000006441 40 1 -0.000036545 -0.000036968 0.000081307 41 1 0.000006769 0.000048336 0.000011757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197670 RMS 0.000062131 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 40 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09997 NET REACTION COORDINATE UP TO THIS POINT = 1.69789 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.203228 -0.399430 0.289867 2 6 0 2.933979 -0.321464 -0.276023 3 6 0 2.209633 -1.505166 -0.459336 4 6 0 2.733494 -2.735087 -0.067685 5 6 0 4.005751 -2.789724 0.485649 6 6 0 4.743530 -1.624333 0.665561 7 6 0 2.353454 0.979636 -0.764375 8 8 0 3.141885 2.066753 -0.290236 9 6 0 2.298945 3.195104 -0.089435 10 6 0 1.008644 2.611926 0.466479 11 6 0 0.860424 1.324615 -0.391455 12 6 0 0.100336 0.327450 0.365328 13 8 0 0.973157 -1.378610 -1.007467 14 1 0 4.767494 0.510091 0.429476 15 1 0 2.140145 -3.627866 -0.204919 16 1 0 4.419080 -3.746176 0.776255 17 1 0 0.145611 3.263419 0.355663 18 1 0 1.130320 2.365227 1.520783 19 1 0 2.802076 3.871422 0.597755 20 1 0 0.341412 1.584121 -1.309221 21 1 0 5.735426 -1.667673 1.093605 22 1 0 2.115054 3.714245 -1.036253 23 1 0 0.634208 -0.169945 1.166557 24 6 0 -1.275692 0.136392 0.327291 25 6 0 -1.882535 -0.689017 1.316066 26 6 0 -2.111650 0.722530 -0.658846 27 6 0 -3.232691 -0.881474 1.341637 28 1 0 -1.254512 -1.155909 2.061145 29 6 0 -3.463752 0.513908 -0.657445 30 1 0 -1.680020 1.334245 -1.436139 31 6 0 -4.041863 -0.286128 0.352179 32 1 0 -3.704768 -1.493926 2.095357 33 1 0 -4.076499 0.958774 -1.424205 34 1 0 0.404906 -2.199299 -0.865173 35 17 0 -0.821514 -3.673765 -0.557472 36 1 0 2.381125 0.970725 -1.860191 37 8 0 -5.339912 -0.534923 0.442278 38 6 0 -6.247218 0.014364 -0.528889 39 1 0 -7.231944 -0.320132 -0.223214 40 1 0 -6.203544 1.102080 -0.519008 41 1 0 -6.015201 -0.366979 -1.521946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391871 0.000000 3 C 2.399663 1.399797 0.000000 4 C 2.782671 2.430879 1.393028 0.000000 5 C 2.406415 2.796631 2.401901 1.388454 0.000000 6 C 1.390489 2.420439 2.774929 2.410741 1.390979 7 C 2.536713 1.506107 2.507583 3.798549 4.301246 8 O 2.746821 2.397292 3.695442 4.824311 4.993358 9 C 4.085442 3.578315 4.715649 5.946131 6.249966 10 C 4.393725 3.586502 4.387477 5.643668 6.177446 11 C 3.822417 2.650006 3.135703 4.482678 5.252636 12 C 4.167466 2.976903 2.913363 4.062038 4.998352 13 O 3.615968 2.344651 1.358431 2.412883 3.662958 14 H 1.079405 2.133305 3.375486 3.862060 3.387062 15 H 3.863150 3.401106 2.139021 1.080717 2.158669 16 H 3.388787 3.878333 3.380898 2.139098 1.081709 17 H 5.466722 4.585348 5.259640 6.546636 7.180399 18 H 4.312916 3.701352 4.479479 5.577329 5.992756 19 H 4.505352 4.284994 5.511454 6.640291 6.769953 20 H 4.626574 3.379372 3.708942 5.091073 5.981594 21 H 2.145242 3.396508 3.856067 3.391100 2.149507 22 H 4.800145 4.187546 5.252050 6.550914 6.942085 23 H 3.682276 2.718997 2.628366 3.536992 4.323678 24 C 5.505187 4.277260 3.932046 4.947219 6.039940 25 C 6.178468 5.086124 4.534754 5.235351 6.306702 26 C 6.483559 5.166706 4.865790 5.981639 7.146215 27 C 7.525389 6.399864 5.766401 6.404485 7.534533 28 H 5.787626 4.868481 4.298267 4.788518 5.729040 29 C 7.779086 6.463303 6.025214 7.022082 8.247068 30 H 6.371604 5.037483 4.913838 6.157210 7.282059 31 C 8.246105 7.004160 6.420733 7.216588 8.429110 32 H 8.184994 7.146403 6.442571 6.904379 7.982629 33 H 8.563682 7.218319 6.820368 7.865161 9.111616 34 H 4.359002 3.204617 1.975744 2.519004 3.890940 35 Cl 6.057003 5.041910 3.728311 3.709324 5.017182 36 H 3.133709 2.117779 2.849884 4.131620 4.720525 37 O 9.545319 8.307755 7.664848 8.383356 9.613918 38 C 10.490635 9.190816 8.592563 9.403477 10.677808 39 H 11.446952 10.166060 9.518584 10.255055 11.527670 40 H 10.545602 9.250938 8.808112 9.736437 10.972019 41 H 10.377862 9.035608 8.370932 9.179459 10.503315 6 7 8 9 10 6 C 0.000000 7 C 3.812851 0.000000 8 O 4.135569 1.424168 0.000000 9 C 5.456463 2.316639 1.422690 0.000000 10 C 5.651097 2.447016 2.328206 1.521188 0.000000 11 C 4.989198 1.577093 2.401266 2.378926 1.554088 12 C 5.045676 2.603482 3.564542 3.641996 2.460506 13 O 4.132205 2.743289 4.133803 4.849676 4.254192 14 H 2.147575 2.733741 2.363003 3.684060 4.306742 15 H 3.398455 4.646242 5.782685 6.825794 6.376995 16 H 2.149358 5.382718 6.046386 7.309293 7.221669 17 H 6.717665 3.368194 3.290419 2.199915 1.086992 18 H 5.450072 2.939026 2.723100 2.155733 1.089598 19 H 5.828993 3.227861 2.039811 1.087555 2.195440 20 H 5.794186 2.170386 3.018926 2.813375 2.157474 21 H 1.081183 4.679537 4.752621 6.070880 6.407083 22 H 6.189142 2.758413 2.079701 1.095349 2.167361 23 H 4.387799 2.829460 3.662445 3.958840 2.892942 24 C 6.280575 3.882461 4.860311 4.723072 3.371326 25 C 6.723297 5.005622 5.951409 5.877636 4.469557 26 C 7.365821 4.473745 5.435296 5.088339 3.817383 27 C 8.039218 6.253322 7.210428 7.018935 5.564052 28 H 6.176049 5.055841 5.936568 6.015260 4.675619 29 C 8.583816 5.836799 6.795631 6.381232 5.066282 30 H 7.377827 4.104379 5.010033 4.594406 3.532894 31 C 8.892252 6.614298 7.586500 7.247058 5.824037 32 H 8.569426 7.141333 8.077508 7.924953 6.459684 33 H 9.425099 6.463754 7.390438 6.886876 5.671532 34 H 4.636529 3.729963 5.101059 5.769639 5.028487 35 Cl 6.055221 5.637142 6.980937 7.558947 6.626301 36 H 4.323738 1.096201 2.060289 2.844326 3.160796 37 O 10.144579 7.933334 8.902032 8.517508 7.085719 38 C 11.176251 8.657874 9.613767 9.129465 7.770819 39 H 12.079025 9.688246 10.645095 10.159361 8.773821 40 H 11.343499 8.561392 9.397871 8.766847 7.434143 41 H 11.050630 8.510093 9.554705 9.157813 7.884295 11 12 13 14 15 11 C 0.000000 12 C 1.464511 0.000000 13 O 2.774816 2.357334 0.000000 14 H 4.074626 4.671171 4.475376 0.000000 15 H 5.118550 4.486705 2.658024 4.942480 0.000000 16 H 6.304008 5.951037 4.545483 4.284561 2.483998 17 H 2.197295 2.936334 4.908298 5.380341 7.195987 18 H 2.193712 2.559000 4.520294 4.226288 6.317828 19 H 3.351831 4.462416 5.786580 3.897400 7.571113 20 H 1.085823 2.107476 3.044328 4.875122 5.623142 21 H 5.909724 6.022054 5.213181 2.473988 4.295877 22 H 2.774923 4.182572 5.219381 4.410261 7.389069 23 H 2.170780 1.083692 2.510406 4.253210 4.013230 24 C 2.547835 1.389750 3.022273 6.055592 5.110854 25 C 3.807120 2.422578 3.745574 6.815188 5.208856 26 C 3.044212 2.469393 3.748648 6.967941 6.099979 27 C 4.962260 3.677465 4.842994 8.171380 6.229115 28 H 4.079362 2.629022 3.798484 6.457743 4.771719 29 C 4.407549 3.712621 4.836352 8.302700 6.983032 30 H 2.746873 2.725544 3.818729 6.762410 6.382171 31 C 5.213434 4.187417 5.309669 8.845604 7.049453 32 H 5.913492 4.559520 5.614606 8.863998 6.633850 33 H 5.057036 4.587695 5.579970 9.047301 7.821163 34 H 3.584672 2.826898 1.008309 5.296139 2.342604 35 Cl 5.276389 4.208454 2.948063 7.050938 2.982922 36 H 2.143584 3.250959 2.868604 3.339089 4.893367 37 O 6.526649 5.508712 6.532106 10.161293 8.120123 38 C 7.228708 6.417873 7.369073 11.067434 9.149790 39 H 8.259535 7.384313 8.310182 12.045820 9.938687 40 H 7.068623 6.412567 7.609038 11.027863 9.596259 41 H 7.170336 6.437688 7.079918 10.992898 8.881307 16 17 18 19 20 16 H 0.000000 17 H 8.220333 0.000000 18 H 6.979937 1.770284 0.000000 19 H 7.789375 2.735888 2.432154 0.000000 20 H 7.027707 2.372809 3.039972 3.863052 0.000000 21 H 2.480655 7.490411 6.136266 6.287446 6.741152 22 H 8.015711 2.453443 3.054176 1.779519 2.785273 23 H 5.221784 3.561497 2.607431 4.621237 3.048271 24 C 6.906978 3.434997 3.490132 5.536406 2.718293 25 C 7.024812 4.545052 4.295068 6.577169 4.123740 26 C 8.042343 3.546910 4.237877 5.969863 2.680082 27 C 8.189981 5.437390 5.441417 7.717628 5.087280 28 H 6.367894 4.939582 4.286934 6.623554 4.627537 29 C 9.074297 4.649053 5.410873 7.218658 4.006175 30 H 8.240413 3.203934 4.207651 5.537434 2.040768 31 C 9.150920 5.489466 5.928473 8.011556 5.046898 32 H 8.532852 6.362726 6.212992 8.565558 6.118586 33 H 9.957582 5.128892 6.145081 7.738645 4.463431 34 H 4.604423 5.603478 5.201337 6.688814 3.809918 35 Cl 5.408132 7.063545 6.678189 8.449544 5.437176 36 H 5.775229 3.894095 3.865247 3.825276 2.200057 37 O 10.279183 6.672770 7.172025 9.259158 6.311540 38 C 11.384858 7.225445 8.009730 9.901310 6.817852 39 H 12.185364 8.222241 8.954336 10.905259 7.884244 40 H 11.748338 6.763742 7.716337 9.487761 6.610087 41 H 11.206022 7.393295 8.232959 10.010072 6.652711 21 22 23 24 25 21 H 0.000000 22 H 6.827037 0.000000 23 H 5.317042 4.704488 0.000000 24 C 7.279950 5.114436 2.108537 0.000000 25 C 7.683787 6.395533 2.574060 1.423810 0.000000 26 C 8.388132 5.192093 3.415895 1.419454 2.438285 27 C 9.005928 7.441329 3.935712 2.427919 1.364043 28 H 7.075115 6.683281 2.310773 2.162577 1.080530 29 C 9.615110 6.442727 4.537390 2.428956 2.800361 30 H 8.390468 4.497432 3.793714 2.169798 3.421876 31 C 9.902209 7.472507 4.747878 2.798364 2.398769 32 H 9.494785 8.414414 4.630584 3.418245 2.139090 33 H 10.464772 6.788111 5.493342 3.404198 3.877857 34 H 5.703848 6.158237 2.880761 3.114776 3.503019 35 Cl 7.052936 7.964632 4.167512 3.937814 3.680303 36 H 5.190124 2.876902 3.676146 4.342062 5.569753 37 O 11.152150 8.707353 6.028921 4.120894 3.569412 38 C 12.208419 9.158283 7.089607 5.046187 4.790518 39 H 13.103532 10.212914 7.989391 5.999034 5.578677 40 H 12.361677 8.734416 7.156398 5.092396 5.024604 41 H 12.108268 9.110068 7.175061 5.112338 5.023639 26 27 28 29 30 26 C 0.000000 27 C 2.798481 0.000000 28 H 3.414904 2.122781 0.000000 29 C 1.368102 2.448838 3.880691 0.000000 30 H 1.079206 3.877659 4.314270 2.112112 0.000000 31 C 2.401100 1.410044 3.383255 1.411953 3.376684 32 H 3.877671 1.079837 2.473698 3.415759 4.956776 33 H 2.121843 3.427595 4.958141 1.077629 2.425744 34 H 3.861697 4.454075 3.522167 4.729815 4.142324 35 Cl 4.582808 4.149371 3.658447 4.952577 5.156477 36 H 4.657237 6.722892 5.754763 5.984803 4.099374 37 O 3.635290 2.317180 4.438113 2.414418 4.518523 38 C 4.197775 3.659066 5.744992 2.830858 4.839886 39 H 5.243504 4.331038 6.453412 3.883742 5.918785 40 H 4.111838 4.027711 6.020684 2.805633 4.621396 41 H 4.143631 4.025814 6.010417 2.834293 4.657824 31 32 33 34 35 31 C 0.000000 32 H 2.147343 0.000000 33 H 2.169451 4.305954 0.000000 34 H 4.991585 5.113874 5.510801 0.000000 35 Cl 4.761743 4.483564 5.727702 1.942379 0.000000 36 H 6.908620 7.665439 6.472336 3.865819 5.790100 37 O 1.324744 2.515165 2.703905 6.122295 5.591757 38 C 2.393777 3.952931 2.530914 7.018842 6.560593 39 H 3.241736 4.381157 3.610376 7.890808 7.242389 40 H 2.712740 4.451746 2.316083 7.395306 7.195584 41 H 2.722672 4.437679 2.350689 6.708690 6.232129 36 37 38 39 40 36 H 0.000000 37 O 8.196508 0.000000 38 C 8.782670 1.438084 0.000000 39 H 9.836519 2.017127 1.083978 0.000000 40 H 8.689797 2.085597 1.088637 1.779828 0.000000 41 H 8.508945 2.083842 1.088769 1.780271 1.788713 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4008983 0.1585675 0.1215120 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1905.1641678232 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1905.0729332808 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53930 LenP2D= 109295. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.15D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000050 -0.000284 -0.002176 Rot= 1.000000 0.000073 -0.000024 -0.000027 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26946027. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2997. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2997 2947. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 2997. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 2977 504. Error on total polarization charges = 0.01956 SCF Done: E(RB3LYP) = -1383.68546685 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.62002792D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41860 -19.20207 -19.15756 -19.14456 -10.28773 Alpha occ. eigenvalues -- -10.26071 -10.24758 -10.23943 -10.23933 -10.22800 Alpha occ. eigenvalues -- -10.22140 -10.21792 -10.21543 -10.21198 -10.20678 Alpha occ. eigenvalues -- -10.20128 -10.19465 -10.18715 -10.17926 -10.17839 Alpha occ. eigenvalues -- -10.17493 -10.17269 -9.35146 -7.10782 -7.10704 Alpha occ. eigenvalues -- -7.10698 -1.11436 -1.06370 -1.05825 -0.90254 Alpha occ. eigenvalues -- -0.86276 -0.85042 -0.79939 -0.79320 -0.79010 Alpha occ. eigenvalues -- -0.75081 -0.74524 -0.72863 -0.71133 -0.68876 Alpha occ. eigenvalues -- -0.65475 -0.64030 -0.62808 -0.61214 -0.60859 Alpha occ. eigenvalues -- -0.57801 -0.56853 -0.54890 -0.54204 -0.52550 Alpha occ. eigenvalues -- -0.50828 -0.50009 -0.49708 -0.49406 -0.47793 Alpha occ. eigenvalues -- -0.47318 -0.46371 -0.46329 -0.45054 -0.44261 Alpha occ. eigenvalues -- -0.43474 -0.43173 -0.42151 -0.41892 -0.41507 Alpha occ. eigenvalues -- -0.40526 -0.39370 -0.38796 -0.37904 -0.37062 Alpha occ. eigenvalues -- -0.36702 -0.36177 -0.35551 -0.34848 -0.34314 Alpha occ. eigenvalues -- -0.33727 -0.29831 -0.28323 -0.27508 -0.26034 Alpha occ. eigenvalues -- -0.25710 -0.25147 -0.25036 -0.23383 Alpha virt. eigenvalues -- -0.12777 -0.04092 -0.02046 -0.00620 -0.00135 Alpha virt. eigenvalues -- 0.02984 0.04205 0.04565 0.05248 0.05909 Alpha virt. eigenvalues -- 0.06255 0.07183 0.07503 0.08622 0.09070 Alpha virt. eigenvalues -- 0.09275 0.09686 0.09868 0.10507 0.11083 Alpha virt. eigenvalues -- 0.11527 0.11965 0.12200 0.12467 0.12568 Alpha virt. eigenvalues -- 0.13446 0.13743 0.14255 0.14571 0.15235 Alpha virt. eigenvalues -- 0.15751 0.16670 0.17353 0.17529 0.18291 Alpha virt. eigenvalues -- 0.18891 0.19301 0.19580 0.19888 0.20559 Alpha virt. eigenvalues -- 0.20993 0.21374 0.21935 0.22013 0.22390 Alpha virt. eigenvalues -- 0.22771 0.23086 0.23683 0.24400 0.24530 Alpha virt. eigenvalues -- 0.25088 0.25489 0.25659 0.26998 0.27213 Alpha virt. eigenvalues -- 0.27959 0.28134 0.28837 0.29074 0.29979 Alpha virt. eigenvalues -- 0.30323 0.31043 0.31158 0.31671 0.32166 Alpha virt. eigenvalues -- 0.32493 0.32918 0.33347 0.33513 0.33869 Alpha virt. eigenvalues -- 0.34887 0.35044 0.35607 0.36056 0.36452 Alpha virt. eigenvalues -- 0.36544 0.36966 0.37241 0.37824 0.38042 Alpha virt. eigenvalues -- 0.38207 0.38788 0.39149 0.39656 0.39763 Alpha virt. eigenvalues -- 0.40582 0.40858 0.41019 0.41571 0.41738 Alpha virt. eigenvalues -- 0.41988 0.42351 0.42369 0.43271 0.43524 Alpha virt. eigenvalues -- 0.43804 0.43967 0.44092 0.44543 0.44694 Alpha virt. eigenvalues -- 0.45406 0.45852 0.46068 0.46430 0.46604 Alpha virt. eigenvalues -- 0.46816 0.47532 0.48126 0.48793 0.49192 Alpha virt. eigenvalues -- 0.49573 0.50057 0.50324 0.50601 0.51213 Alpha virt. eigenvalues -- 0.51627 0.51912 0.52480 0.52884 0.53403 Alpha virt. eigenvalues -- 0.54226 0.54681 0.56672 0.57381 0.58161 Alpha virt. eigenvalues -- 0.58680 0.58843 0.59572 0.60145 0.60772 Alpha virt. eigenvalues -- 0.61287 0.61633 0.61735 0.62348 0.63192 Alpha virt. eigenvalues -- 0.63618 0.63945 0.65139 0.65412 0.65895 Alpha virt. eigenvalues -- 0.66592 0.67054 0.67413 0.67655 0.68361 Alpha virt. eigenvalues -- 0.68642 0.69313 0.70356 0.70787 0.71534 Alpha virt. eigenvalues -- 0.71880 0.72416 0.72960 0.73211 0.74305 Alpha virt. eigenvalues -- 0.74468 0.75042 0.75585 0.76259 0.77138 Alpha virt. eigenvalues -- 0.77347 0.78224 0.78535 0.79571 0.79759 Alpha virt. eigenvalues -- 0.80522 0.81566 0.81706 0.82348 0.82723 Alpha virt. eigenvalues -- 0.83829 0.83974 0.84869 0.85280 0.85614 Alpha virt. eigenvalues -- 0.86647 0.86803 0.87719 0.88161 0.88738 Alpha virt. eigenvalues -- 0.88950 0.90275 0.91271 0.91429 0.92306 Alpha virt. eigenvalues -- 0.93040 0.93839 0.94149 0.94505 0.94801 Alpha virt. eigenvalues -- 0.95587 0.96005 0.96613 0.97365 0.97732 Alpha virt. eigenvalues -- 0.98220 0.98434 0.99161 0.99809 1.00324 Alpha virt. eigenvalues -- 1.00843 1.01308 1.02043 1.02565 1.03308 Alpha virt. eigenvalues -- 1.04020 1.04654 1.05047 1.05137 1.05767 Alpha virt. eigenvalues -- 1.07015 1.07095 1.07819 1.08932 1.09391 Alpha virt. eigenvalues -- 1.09825 1.10374 1.11958 1.13027 1.13453 Alpha virt. eigenvalues -- 1.13949 1.14351 1.15374 1.15559 1.15997 Alpha virt. eigenvalues -- 1.17186 1.17580 1.18021 1.18140 1.19284 Alpha virt. eigenvalues -- 1.20798 1.21213 1.21671 1.22033 1.22585 Alpha virt. eigenvalues -- 1.23071 1.23682 1.23893 1.24894 1.25032 Alpha virt. eigenvalues -- 1.25428 1.26726 1.27957 1.28579 1.29459 Alpha virt. eigenvalues -- 1.29725 1.29908 1.30113 1.31200 1.31517 Alpha virt. eigenvalues -- 1.32113 1.32857 1.33168 1.34316 1.34499 Alpha virt. eigenvalues -- 1.35222 1.35596 1.35714 1.36643 1.37203 Alpha virt. eigenvalues -- 1.37770 1.38354 1.38928 1.39713 1.39987 Alpha virt. eigenvalues -- 1.40502 1.41377 1.41604 1.41781 1.42160 Alpha virt. eigenvalues -- 1.43679 1.43751 1.44660 1.45352 1.45816 Alpha virt. eigenvalues -- 1.46805 1.47418 1.47951 1.48029 1.48713 Alpha virt. eigenvalues -- 1.49218 1.49941 1.50954 1.50987 1.51755 Alpha virt. eigenvalues -- 1.52819 1.53147 1.53356 1.54704 1.55197 Alpha virt. eigenvalues -- 1.55486 1.56166 1.57292 1.57639 1.58169 Alpha virt. eigenvalues -- 1.58712 1.58993 1.59723 1.60737 1.62049 Alpha virt. eigenvalues -- 1.62239 1.63614 1.64418 1.64682 1.66071 Alpha virt. eigenvalues -- 1.66596 1.67034 1.67111 1.67806 1.68774 Alpha virt. eigenvalues -- 1.70276 1.70384 1.70900 1.72262 1.73242 Alpha virt. eigenvalues -- 1.74439 1.75319 1.75871 1.76501 1.78341 Alpha virt. eigenvalues -- 1.79299 1.80066 1.81644 1.82119 1.83418 Alpha virt. eigenvalues -- 1.83745 1.84002 1.85198 1.86169 1.86705 Alpha virt. eigenvalues -- 1.88202 1.88993 1.89416 1.90711 1.91437 Alpha virt. eigenvalues -- 1.91810 1.91958 1.92981 1.93966 1.95767 Alpha virt. eigenvalues -- 1.96084 1.97066 1.97974 1.98428 1.99700 Alpha virt. eigenvalues -- 1.99859 2.00912 2.02252 2.02624 2.03019 Alpha virt. eigenvalues -- 2.04268 2.05849 2.06770 2.07358 2.08221 Alpha virt. eigenvalues -- 2.09865 2.10546 2.11880 2.13308 2.14190 Alpha virt. eigenvalues -- 2.15097 2.15861 2.16489 2.16736 2.16965 Alpha virt. eigenvalues -- 2.17484 2.17946 2.18440 2.19050 2.19821 Alpha virt. eigenvalues -- 2.20210 2.20637 2.22036 2.24273 2.24652 Alpha virt. eigenvalues -- 2.25430 2.25782 2.26285 2.27999 2.28239 Alpha virt. eigenvalues -- 2.28571 2.29674 2.31515 2.31655 2.32450 Alpha virt. eigenvalues -- 2.33741 2.34405 2.35715 2.36622 2.37434 Alpha virt. eigenvalues -- 2.38642 2.39433 2.40314 2.41516 2.42148 Alpha virt. eigenvalues -- 2.43511 2.44924 2.45885 2.48073 2.49279 Alpha virt. eigenvalues -- 2.49563 2.51491 2.52026 2.53359 2.54375 Alpha virt. eigenvalues -- 2.54818 2.56891 2.58027 2.59245 2.59605 Alpha virt. eigenvalues -- 2.61189 2.61722 2.63177 2.64165 2.64462 Alpha virt. eigenvalues -- 2.66216 2.67223 2.67347 2.67966 2.68436 Alpha virt. eigenvalues -- 2.69056 2.70206 2.70959 2.71989 2.72248 Alpha virt. eigenvalues -- 2.72913 2.73395 2.74429 2.74762 2.75025 Alpha virt. eigenvalues -- 2.76105 2.76531 2.76766 2.77381 2.78137 Alpha virt. eigenvalues -- 2.78828 2.79113 2.79660 2.80463 2.80872 Alpha virt. eigenvalues -- 2.81623 2.82550 2.83295 2.83752 2.84047 Alpha virt. eigenvalues -- 2.85017 2.85420 2.85848 2.86318 2.86825 Alpha virt. eigenvalues -- 2.87633 2.88276 2.88635 2.89821 2.90910 Alpha virt. eigenvalues -- 2.91154 2.92265 2.93338 2.94068 2.94809 Alpha virt. eigenvalues -- 2.95291 2.95543 2.96474 2.97129 2.97265 Alpha virt. eigenvalues -- 2.98137 2.98245 2.98900 2.99805 3.00397 Alpha virt. eigenvalues -- 3.01056 3.01678 3.02197 3.02880 3.03195 Alpha virt. eigenvalues -- 3.03269 3.03939 3.04499 3.04817 3.05207 Alpha virt. eigenvalues -- 3.05954 3.06709 3.06797 3.07550 3.07966 Alpha virt. eigenvalues -- 3.08533 3.08920 3.10571 3.11458 3.11766 Alpha virt. eigenvalues -- 3.12536 3.13017 3.13125 3.13914 3.14216 Alpha virt. eigenvalues -- 3.14471 3.15357 3.15889 3.16447 3.17162 Alpha virt. eigenvalues -- 3.18113 3.18722 3.19048 3.19759 3.20176 Alpha virt. eigenvalues -- 3.20626 3.21179 3.22163 3.22476 3.22726 Alpha virt. eigenvalues -- 3.23203 3.24278 3.25475 3.25618 3.26135 Alpha virt. eigenvalues -- 3.26518 3.27176 3.28073 3.28516 3.28743 Alpha virt. eigenvalues -- 3.29453 3.29934 3.30505 3.30833 3.31540 Alpha virt. eigenvalues -- 3.32107 3.33580 3.34219 3.34385 3.35047 Alpha virt. eigenvalues -- 3.36038 3.36449 3.37161 3.37697 3.38188 Alpha virt. eigenvalues -- 3.38672 3.38761 3.39732 3.40402 3.41138 Alpha virt. eigenvalues -- 3.41885 3.42504 3.43600 3.44158 3.44802 Alpha virt. eigenvalues -- 3.45198 3.45790 3.46418 3.46878 3.47227 Alpha virt. eigenvalues -- 3.48166 3.48690 3.49389 3.49480 3.50899 Alpha virt. eigenvalues -- 3.51042 3.51424 3.52385 3.52987 3.53565 Alpha virt. eigenvalues -- 3.54727 3.55678 3.55772 3.56541 3.57303 Alpha virt. eigenvalues -- 3.58194 3.58515 3.58860 3.60229 3.60472 Alpha virt. eigenvalues -- 3.61631 3.62625 3.63239 3.63601 3.64223 Alpha virt. eigenvalues -- 3.65736 3.66357 3.66929 3.67493 3.68366 Alpha virt. eigenvalues -- 3.68699 3.69396 3.69779 3.70684 3.71836 Alpha virt. eigenvalues -- 3.72974 3.73502 3.73903 3.74656 3.75148 Alpha virt. eigenvalues -- 3.76204 3.76910 3.77198 3.77689 3.78861 Alpha virt. eigenvalues -- 3.79297 3.80189 3.80398 3.80735 3.81032 Alpha virt. eigenvalues -- 3.81694 3.82757 3.83620 3.84288 3.84934 Alpha virt. eigenvalues -- 3.85044 3.85268 3.85934 3.87316 3.87877 Alpha virt. eigenvalues -- 3.88300 3.88543 3.89371 3.89981 3.91090 Alpha virt. eigenvalues -- 3.91686 3.92187 3.93429 3.94217 3.94801 Alpha virt. eigenvalues -- 3.95013 3.96079 3.96379 3.97194 3.97631 Alpha virt. eigenvalues -- 3.98420 3.99086 4.00052 4.00720 4.01741 Alpha virt. eigenvalues -- 4.03251 4.03741 4.04028 4.05143 4.05844 Alpha virt. eigenvalues -- 4.06947 4.07276 4.07637 4.07992 4.09063 Alpha virt. eigenvalues -- 4.09873 4.10253 4.10766 4.11260 4.11968 Alpha virt. eigenvalues -- 4.13045 4.14257 4.15004 4.15285 4.16801 Alpha virt. eigenvalues -- 4.17410 4.17860 4.18356 4.19213 4.19979 Alpha virt. eigenvalues -- 4.20641 4.20722 4.21078 4.22044 4.22802 Alpha virt. eigenvalues -- 4.23337 4.23607 4.24035 4.25259 4.25385 Alpha virt. eigenvalues -- 4.26138 4.26511 4.27276 4.28202 4.29409 Alpha virt. eigenvalues -- 4.29702 4.29894 4.30902 4.31511 4.32062 Alpha virt. eigenvalues -- 4.32809 4.34123 4.35064 4.35627 4.36715 Alpha virt. eigenvalues -- 4.37379 4.38750 4.39963 4.40439 4.42145 Alpha virt. eigenvalues -- 4.42735 4.43514 4.44954 4.46142 4.47669 Alpha virt. eigenvalues -- 4.48780 4.50219 4.50357 4.50920 4.51679 Alpha virt. eigenvalues -- 4.52427 4.52981 4.54038 4.54623 4.55759 Alpha virt. eigenvalues -- 4.56486 4.57525 4.59047 4.59940 4.61958 Alpha virt. eigenvalues -- 4.62922 4.63962 4.65076 4.66159 4.67325 Alpha virt. eigenvalues -- 4.67636 4.68413 4.68969 4.69420 4.70996 Alpha virt. eigenvalues -- 4.71602 4.71863 4.72709 4.73457 4.73677 Alpha virt. eigenvalues -- 4.74336 4.75956 4.76905 4.77628 4.78004 Alpha virt. eigenvalues -- 4.80226 4.80665 4.81558 4.82212 4.83571 Alpha virt. eigenvalues -- 4.85393 4.86343 4.88832 4.90277 4.90905 Alpha virt. eigenvalues -- 4.92102 4.93186 4.94728 4.95694 4.96206 Alpha virt. eigenvalues -- 4.96513 4.97587 4.98581 4.99786 5.00732 Alpha virt. eigenvalues -- 5.01667 5.02537 5.03110 5.05173 5.06916 Alpha virt. eigenvalues -- 5.08362 5.11017 5.11362 5.12798 5.13493 Alpha virt. eigenvalues -- 5.14364 5.15228 5.16463 5.17372 5.18941 Alpha virt. eigenvalues -- 5.20076 5.20652 5.22607 5.24026 5.24758 Alpha virt. eigenvalues -- 5.25150 5.26537 5.26889 5.29112 5.29877 Alpha virt. eigenvalues -- 5.30959 5.31874 5.32414 5.34184 5.34794 Alpha virt. eigenvalues -- 5.36132 5.37521 5.38547 5.38800 5.40769 Alpha virt. eigenvalues -- 5.41768 5.43366 5.44515 5.45807 5.47960 Alpha virt. eigenvalues -- 5.49654 5.51619 5.52850 5.53997 5.55210 Alpha virt. eigenvalues -- 5.55309 5.56271 5.56812 5.59437 5.60217 Alpha virt. eigenvalues -- 5.62126 5.63805 5.64989 5.67142 5.68267 Alpha virt. eigenvalues -- 5.70147 5.71460 5.73442 5.74219 5.76410 Alpha virt. eigenvalues -- 5.78790 5.80258 5.85022 5.86159 5.89590 Alpha virt. eigenvalues -- 5.91449 5.94116 5.96893 5.99682 6.04137 Alpha virt. eigenvalues -- 6.05717 6.09044 6.09651 6.17808 6.25743 Alpha virt. eigenvalues -- 6.27326 6.31738 6.38139 6.39921 6.43010 Alpha virt. eigenvalues -- 6.49354 6.57613 6.67115 6.71666 6.78953 Alpha virt. eigenvalues -- 6.81501 6.83596 6.85867 6.90622 6.91012 Alpha virt. eigenvalues -- 6.92930 6.94082 7.05451 7.17128 7.28628 Alpha virt. eigenvalues -- 7.34841 7.41371 7.46652 7.47621 7.58255 Alpha virt. eigenvalues -- 8.13260 8.13523 8.16775 8.20005 8.27184 Alpha virt. eigenvalues -- 10.78050 10.82654 10.98616 22.61315 22.79206 Alpha virt. eigenvalues -- 22.97843 23.07632 23.11063 23.13781 23.16075 Alpha virt. eigenvalues -- 23.20949 23.21737 23.25961 23.27449 23.28727 Alpha virt. eigenvalues -- 23.34208 23.40397 23.48898 23.55817 24.02017 Alpha virt. eigenvalues -- 24.05740 24.86547 44.25258 44.31653 44.45734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.381891 0.070680 0.189010 -0.253304 0.135439 0.304692 2 C 0.070680 6.147353 -0.210737 0.280284 -0.258494 0.136418 3 C 0.189010 -0.210737 5.651898 0.038682 0.257570 -0.244784 4 C -0.253304 0.280284 0.038682 5.496664 0.148874 0.159666 5 C 0.135439 -0.258494 0.257570 0.148874 5.232761 0.287996 6 C 0.304692 0.136418 -0.244784 0.159666 0.287996 5.149595 7 C -0.083635 0.187844 -0.044358 -0.007501 -0.001782 0.004660 8 O 0.034486 -0.131325 0.002530 -0.000338 0.000522 0.000017 9 C -0.003181 0.002684 0.001233 0.000078 -0.000025 0.000007 10 C 0.001271 -0.001027 0.003052 -0.000161 0.000062 -0.000089 11 C 0.031454 0.096620 -0.085414 0.011908 -0.002464 0.001162 12 C -0.008813 -0.050565 -0.014607 -0.007048 0.001385 -0.000401 13 O 0.005363 -0.151929 0.364034 -0.079465 0.011364 -0.002057 14 H 0.441538 -0.058432 0.014178 -0.006604 0.013455 -0.039462 15 H -0.011638 0.037832 -0.106279 0.452103 -0.072462 0.023272 16 H 0.008534 -0.003241 0.010223 -0.035222 0.425350 -0.036483 17 H -0.000177 -0.000391 0.000007 -0.000000 -0.000001 0.000003 18 H 0.001049 -0.002637 0.000558 -0.000059 0.000011 0.000006 19 H -0.000888 0.002579 -0.000003 0.000005 -0.000005 -0.000038 20 H -0.000729 0.002515 0.000470 0.000157 -0.000027 0.000054 21 H -0.044539 0.012965 -0.004297 0.011866 -0.040301 0.433842 22 H 0.000523 -0.003153 0.000269 -0.000012 0.000002 0.000022 23 H -0.003706 0.003558 -0.000056 0.006460 -0.001249 0.000977 24 C 0.001740 -0.017701 0.016188 -0.003993 0.001028 -0.000553 25 C -0.000154 0.002253 -0.000349 0.000788 -0.000131 0.000047 26 C -0.000193 -0.003743 0.005413 0.000346 0.000002 -0.000001 27 C 0.000026 -0.000708 0.000002 -0.000205 0.000040 -0.000009 28 H -0.000087 0.000272 0.000191 0.000744 -0.000084 0.000023 29 C 0.000007 -0.000093 -0.000267 -0.000040 0.000003 -0.000001 30 H -0.000011 -0.000198 0.000246 0.000006 0.000001 -0.000000 31 C -0.000003 0.000056 0.000136 0.000021 -0.000002 0.000001 32 H 0.000000 -0.000002 -0.000002 -0.000002 0.000000 -0.000000 33 H 0.000000 0.000001 -0.000004 -0.000000 0.000000 -0.000000 34 H 0.001006 0.008296 -0.028301 -0.012657 0.003802 -0.000710 35 Cl -0.000559 0.000826 -0.004163 -0.007034 -0.005773 0.000626 36 H -0.001442 -0.072574 0.009830 0.001320 -0.000374 0.001062 37 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 40 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.083635 0.034486 -0.003181 0.001271 0.031454 -0.008813 2 C 0.187844 -0.131325 0.002684 -0.001027 0.096620 -0.050565 3 C -0.044358 0.002530 0.001233 0.003052 -0.085414 -0.014607 4 C -0.007501 -0.000338 0.000078 -0.000161 0.011908 -0.007048 5 C -0.001782 0.000522 -0.000025 0.000062 -0.002464 0.001385 6 C 0.004660 0.000017 0.000007 -0.000089 0.001162 -0.000401 7 C 4.955134 0.331781 -0.033910 -0.041343 0.088768 0.048712 8 O 0.331781 8.035086 0.289234 -0.058166 -0.109696 0.025978 9 C -0.033910 0.289234 4.708069 0.295272 -0.074660 0.011114 10 C -0.041343 -0.058166 0.295272 4.984552 0.301775 -0.028277 11 C 0.088768 -0.109696 -0.074660 0.301775 5.497119 0.005973 12 C 0.048712 0.025978 0.011114 -0.028277 0.005973 5.452573 13 O 0.004170 -0.000014 0.000462 0.001337 0.028842 -0.012970 14 H -0.015210 0.025335 -0.000679 0.000219 0.002261 -0.000375 15 H -0.001428 0.000008 -0.000002 -0.000010 0.000742 0.000261 16 H 0.000250 0.000001 0.000000 0.000001 -0.000016 -0.000004 17 H 0.012803 0.004804 -0.020003 0.411527 -0.036520 -0.001093 18 H 0.000131 0.006543 -0.029185 0.414337 -0.055563 0.014626 19 H 0.004731 -0.038148 0.403912 -0.016606 0.011999 -0.001446 20 H -0.022380 0.002510 0.000797 -0.031041 0.420400 -0.009475 21 H -0.000337 -0.000160 0.000002 -0.000007 -0.000022 0.000018 22 H 0.000527 -0.039689 0.425529 -0.060396 -0.025042 0.005743 23 H -0.005683 0.001862 0.000605 -0.002034 -0.042036 0.402138 24 C 0.012568 -0.000389 0.000880 0.010178 -0.024379 0.225040 25 C -0.001643 0.000038 -0.000042 0.000164 0.010487 -0.037378 26 C -0.000230 0.000156 0.000543 -0.004199 -0.025734 -0.109896 27 C 0.000420 0.000001 0.000002 0.000386 -0.003293 -0.022515 28 H -0.000095 0.000000 0.000006 -0.000035 0.000803 -0.003044 29 C 0.000028 0.000001 -0.000011 0.000246 0.000624 0.012408 30 H -0.000019 0.000033 0.000145 -0.001191 -0.000454 -0.002316 31 C -0.000067 0.000000 0.000000 0.000021 -0.000421 -0.004398 32 H 0.000001 0.000000 0.000000 -0.000002 0.000020 -0.000445 33 H 0.000002 -0.000000 -0.000000 -0.000001 0.000118 -0.000548 34 H -0.002689 -0.000000 -0.000022 0.000018 -0.002331 0.002494 35 Cl 0.001012 -0.000000 0.000003 -0.000001 -0.000041 -0.012289 36 H 0.448500 -0.036030 -0.000786 0.007152 -0.095644 0.014099 37 O 0.000000 0.000000 0.000000 0.000000 -0.000004 0.000086 38 C -0.000000 0.000000 0.000000 -0.000000 0.000002 0.000057 39 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000001 40 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000003 41 H -0.000000 -0.000000 0.000000 -0.000000 0.000001 -0.000006 13 14 15 16 17 18 1 C 0.005363 0.441538 -0.011638 0.008534 -0.000177 0.001049 2 C -0.151929 -0.058432 0.037832 -0.003241 -0.000391 -0.002637 3 C 0.364034 0.014178 -0.106279 0.010223 0.000007 0.000558 4 C -0.079465 -0.006604 0.452103 -0.035222 -0.000000 -0.000059 5 C 0.011364 0.013455 -0.072462 0.425350 -0.000001 0.000011 6 C -0.002057 -0.039462 0.023272 -0.036483 0.000003 0.000006 7 C 0.004170 -0.015210 -0.001428 0.000250 0.012803 0.000131 8 O -0.000014 0.025335 0.000008 0.000001 0.004804 0.006543 9 C 0.000462 -0.000679 -0.000002 0.000000 -0.020003 -0.029185 10 C 0.001337 0.000219 -0.000010 0.000001 0.411527 0.414337 11 C 0.028842 0.002261 0.000742 -0.000016 -0.036520 -0.055563 12 C -0.012970 -0.000375 0.000261 -0.000004 -0.001093 0.014626 13 O 7.969458 -0.000108 -0.004263 -0.000189 -0.000068 0.000024 14 H -0.000108 0.484529 -0.000051 -0.000254 -0.000020 0.000167 15 H -0.004263 -0.000051 0.539684 -0.007708 -0.000000 0.000000 16 H -0.000189 -0.000254 -0.007708 0.493463 -0.000000 -0.000000 17 H -0.000068 -0.000020 -0.000000 -0.000000 0.547682 -0.018289 18 H 0.000024 0.000167 0.000000 -0.000000 -0.018289 0.565351 19 H 0.000007 -0.000570 0.000000 -0.000000 0.001340 -0.011866 20 H -0.000037 -0.000041 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-0.025042 -0.042036 -0.024379 12 C -0.001446 -0.009475 0.000018 0.005743 0.402138 0.225040 13 O 0.000007 -0.000037 0.000013 -0.000023 -0.014479 -0.003553 14 H -0.000570 -0.000041 -0.004312 0.000262 -0.000064 0.000053 15 H 0.000000 0.000003 -0.000005 0.000000 0.000218 -0.001338 16 H -0.000000 0.000000 -0.003868 0.000000 -0.000001 0.000010 17 H 0.001340 -0.008323 0.000000 -0.002652 0.000112 0.003290 18 H -0.011866 0.005725 -0.000001 0.008666 0.001851 -0.005166 19 H 0.590389 -0.000450 0.000001 -0.044439 -0.000095 0.000028 20 H -0.000450 0.564275 0.000000 0.004091 0.003198 -0.017191 21 H 0.000001 0.000000 0.493883 -0.000000 0.000001 -0.000003 22 H -0.044439 0.004091 -0.000000 0.636648 0.000161 -0.000437 23 H -0.000095 0.003198 0.000001 0.000161 0.472734 -0.022722 24 C 0.000028 -0.017191 -0.000003 -0.000437 -0.022722 5.370615 25 C -0.000004 0.000319 0.000000 0.000010 -0.003659 0.244401 26 C -0.000004 0.002086 -0.000000 0.000079 0.014938 0.221087 27 C 0.000000 -0.000081 -0.000000 -0.000000 -0.001425 0.067522 28 H 0.000000 0.000033 0.000000 -0.000000 0.004665 -0.041461 29 C 0.000000 0.001281 -0.000000 0.000009 -0.001275 0.076422 30 H -0.000006 0.002897 -0.000000 0.000071 0.000218 -0.020755 31 C -0.000000 0.000045 0.000000 0.000001 0.000709 -0.132768 32 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000076 0.012428 33 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.008569 34 H -0.000000 -0.000206 -0.000007 0.000000 -0.000693 0.000080 35 Cl 0.000000 0.000012 0.000003 -0.000000 -0.000539 0.016842 36 H -0.001563 -0.006337 0.000011 0.008642 0.000886 0.000406 37 O -0.000000 0.000000 0.000000 -0.000000 0.000001 -0.001954 38 C -0.000000 0.000001 0.000000 0.000000 0.000000 0.000883 39 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000074 40 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000444 41 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000070 25 26 27 28 29 30 1 C -0.000154 -0.000193 0.000026 -0.000087 0.000007 -0.000011 2 C 0.002253 -0.003743 -0.000708 0.000272 -0.000093 -0.000198 3 C -0.000349 0.005413 0.000002 0.000191 -0.000267 0.000246 4 C 0.000788 0.000346 -0.000205 0.000744 -0.000040 0.000006 5 C -0.000131 0.000002 0.000040 -0.000084 0.000003 0.000001 6 C 0.000047 -0.000001 -0.000009 0.000023 -0.000001 -0.000000 7 C -0.001643 -0.000230 0.000420 -0.000095 0.000028 -0.000019 8 O 0.000038 0.000156 0.000001 0.000000 0.000001 0.000033 9 C -0.000042 0.000543 0.000002 0.000006 -0.000011 0.000145 10 C 0.000164 -0.004199 0.000386 -0.000035 0.000246 -0.001191 11 C 0.010487 -0.025734 -0.003293 0.000803 0.000624 -0.000454 12 C -0.037378 -0.109896 -0.022515 -0.003044 0.012408 -0.002316 13 O 0.000189 0.001858 0.000567 -0.000737 0.000414 -0.000219 14 H -0.000002 -0.000002 0.000000 -0.000001 0.000000 -0.000000 15 H 0.000485 -0.000062 -0.000153 0.000072 -0.000007 -0.000001 16 H -0.000002 0.000000 0.000000 -0.000001 0.000000 0.000000 17 H 0.000199 -0.000208 0.000029 -0.000003 -0.000084 0.000437 18 H -0.000012 0.001077 -0.000028 0.000018 -0.000005 0.000031 19 H -0.000004 -0.000004 0.000000 0.000000 0.000000 -0.000006 20 H 0.000319 0.002086 -0.000081 0.000033 0.001281 0.002897 21 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000010 0.000079 -0.000000 -0.000000 0.000009 0.000071 23 H -0.003659 0.014938 -0.001425 0.004665 -0.001275 0.000218 24 C 0.244401 0.221087 0.067522 -0.041461 0.076422 -0.020755 25 C 5.173503 0.033648 0.317861 0.427337 -0.107059 0.001455 26 C 0.033648 5.372364 -0.119737 0.010029 0.198288 0.410117 27 C 0.317861 -0.119737 5.176132 -0.032322 0.108033 0.001791 28 H 0.427337 0.010029 -0.032322 0.482267 -0.004567 -0.000274 29 C -0.107059 0.198288 0.108033 -0.004567 5.362123 -0.012102 30 H 0.001455 0.410117 0.001791 -0.000274 -0.012102 0.463238 31 C 0.076183 0.165352 0.271670 0.012259 0.155268 0.001039 32 H -0.032090 -0.006367 0.435958 -0.006538 0.017337 0.000058 33 H -0.000287 -0.027023 0.004085 0.000022 0.434600 -0.002545 34 H 0.001280 0.000998 0.000173 -0.000308 -0.000236 0.000172 35 Cl -0.033439 0.008099 0.030111 0.003673 0.000383 0.000179 36 H 0.000080 0.000498 -0.000005 0.000001 -0.000003 0.000116 37 O 0.001738 0.013759 -0.051315 -0.000136 -0.083981 -0.000074 38 C -0.000336 -0.005628 0.001519 0.000022 -0.007838 -0.000097 39 H 0.000107 0.000516 -0.001069 0.000000 -0.000979 0.000002 40 H -0.000534 -0.002709 0.003126 -0.000003 0.005166 -0.000031 41 H 0.000023 -0.001449 0.001160 -0.000001 0.003748 0.000010 31 32 33 34 35 36 1 C -0.000003 0.000000 0.000000 0.001006 -0.000559 -0.001442 2 C 0.000056 -0.000002 0.000001 0.008296 0.000826 -0.072574 3 C 0.000136 -0.000002 -0.000004 -0.028301 -0.004163 0.009830 4 C 0.000021 -0.000002 -0.000000 -0.012657 -0.007034 0.001320 5 C -0.000002 0.000000 0.000000 0.003802 -0.005773 -0.000374 6 C 0.000001 -0.000000 -0.000000 -0.000710 0.000626 0.001062 7 C -0.000067 0.000001 0.000002 -0.002689 0.001012 0.448500 8 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.036030 9 C 0.000000 0.000000 -0.000000 -0.000022 0.000003 -0.000786 10 C 0.000021 -0.000002 -0.000001 0.000018 -0.000001 0.007152 11 C -0.000421 0.000020 0.000118 -0.002331 -0.000041 -0.095644 12 C -0.004398 -0.000445 -0.000548 0.002494 -0.012289 0.014099 13 O 0.000086 -0.000000 -0.000004 0.310343 -0.057078 0.002113 14 H -0.000000 0.000000 0.000000 0.000035 -0.000002 0.001505 15 H 0.000015 -0.000002 -0.000000 0.000371 0.040921 0.000082 16 H -0.000000 0.000000 0.000000 -0.000036 -0.000176 -0.000001 17 H -0.000028 0.000001 0.000005 0.000003 -0.000000 -0.000038 18 H 0.000020 -0.000001 -0.000001 -0.000001 0.000000 0.000499 19 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.001563 20 H 0.000045 -0.000000 -0.000002 -0.000206 0.000012 -0.006337 21 H 0.000000 -0.000000 -0.000000 -0.000007 0.000003 0.000011 22 H 0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.008642 23 H 0.000709 -0.000076 0.000000 -0.000693 -0.000539 0.000886 24 C -0.132768 0.012428 0.008569 0.000080 0.016842 0.000406 25 C 0.076183 -0.032090 -0.000287 0.001280 -0.033439 0.000080 26 C 0.165352 -0.006367 -0.027023 0.000998 0.008099 0.000498 27 C 0.271670 0.435958 0.004085 0.000173 0.030111 -0.000005 28 H 0.012259 -0.006538 0.000022 -0.000308 0.003673 0.000001 29 C 0.155268 0.017337 0.434600 -0.000236 0.000383 -0.000003 30 H 0.001039 0.000058 -0.002545 0.000172 0.000179 0.000116 31 C 4.931039 -0.069107 -0.039621 0.000075 -0.006805 0.000004 32 H -0.069107 0.487379 -0.000007 0.000005 0.000626 0.000000 33 H -0.039621 -0.000007 0.472730 -0.000004 0.000005 -0.000000 34 H 0.000075 0.000005 -0.000004 0.387939 0.093645 0.000020 35 Cl -0.006805 0.000626 0.000005 0.093645 17.745916 0.000001 36 H 0.000004 0.000000 -0.000000 0.000020 0.000001 0.613404 37 O 0.403002 0.010677 -0.008104 -0.000000 -0.000026 0.000000 38 C -0.057523 -0.000429 0.003457 -0.000000 -0.000023 0.000000 39 H 0.003321 -0.000217 -0.000524 -0.000000 0.000000 0.000000 40 H -0.008951 0.000179 0.001743 0.000000 0.000001 0.000000 41 H -0.007165 0.000117 0.001061 -0.000000 0.000001 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 4 C 0.000000 0.000000 0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000002 -0.000000 -0.000000 0.000001 12 C 0.000086 0.000057 -0.000001 0.000003 -0.000006 13 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H 0.000000 0.000001 0.000000 0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.001954 0.000883 -0.000074 0.000444 0.000070 25 C 0.001738 -0.000336 0.000107 -0.000534 0.000023 26 C 0.013759 -0.005628 0.000516 -0.002709 -0.001449 27 C -0.051315 0.001519 -0.001069 0.003126 0.001160 28 H -0.000136 0.000022 0.000000 -0.000003 -0.000001 29 C -0.083981 -0.007838 -0.000979 0.005166 0.003748 30 H -0.000074 -0.000097 0.000002 -0.000031 0.000010 31 C 0.403002 -0.057523 0.003321 -0.008951 -0.007165 32 H 0.010677 -0.000429 -0.000217 0.000179 0.000117 33 H -0.008104 0.003457 -0.000524 0.001743 0.001061 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000026 -0.000023 0.000000 0.000001 0.000001 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.825426 0.232824 -0.027366 -0.037621 -0.036963 38 C 0.232824 4.762482 0.404225 0.408709 0.410489 39 H -0.027366 0.404225 0.519455 -0.019066 -0.018850 40 H -0.037621 0.408709 -0.019066 0.545930 -0.033005 41 H -0.036963 0.410489 -0.018850 -0.033005 0.541857 Mulliken charges: 1 1 C -0.195648 2 C -0.026085 3 C 0.177906 4 C -0.196330 5 C -0.136491 6 C -0.179558 7 C 0.160266 8 O -0.346971 9 C 0.021929 10 C -0.186984 11 C 0.072658 12 C 0.105204 13 O -0.373453 14 H 0.142651 15 H 0.109337 16 H 0.149370 17 H 0.105654 18 H 0.102123 19 H 0.101141 20 H 0.085451 21 H 0.145252 22 H 0.084589 23 H 0.184501 24 C 0.003666 25 C -0.075476 26 C -0.154069 27 C -0.187751 28 H 0.147258 29 C -0.157840 30 H 0.158032 31 C 0.306538 32 H 0.150502 33 H 0.152276 34 H 0.237443 35 Cl -0.814937 36 H 0.104566 37 O -0.239967 38 C -0.152797 39 H 0.140521 40 H 0.136620 41 H 0.138901 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.052996 2 C -0.026085 3 C 0.177906 4 C -0.086992 5 C 0.012879 6 C -0.034306 7 C 0.264832 8 O -0.346971 9 C 0.207659 10 C 0.020793 11 C 0.158109 12 C 0.289705 13 O -0.136009 24 C 0.003666 25 C 0.071782 26 C 0.003963 27 C -0.037248 29 C -0.005564 31 C 0.306538 35 Cl -0.814937 37 O -0.239967 38 C 0.263245 Electronic spatial extent (au): = 8742.3261 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.5676 Y= 15.7531 Z= 2.0235 Tot= 17.1869 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.3240 YY= -171.6590 ZZ= -133.5080 XY= -14.9304 XZ= 8.7189 YZ= -12.9850 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 36.8397 YY= -37.4953 ZZ= 0.6557 XY= -14.9304 XZ= 8.7189 YZ= -12.9850 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -326.8096 YYY= 380.6682 ZZZ= 14.9929 XYY= 51.4318 XXY= 71.4966 XXZ= -21.7371 XZZ= -27.1303 YZZ= 70.2837 YYZ= 37.3922 XYZ= 12.6761 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6160.4536 YYYY= -3760.9351 ZZZZ= -540.1651 XXXY= -147.8562 XXXZ= 392.6487 YYYX= -143.4690 YYYZ= -119.0847 ZZZX= -18.6979 ZZZY= -29.7524 XXYY= -1856.4105 XXZZ= -1397.2096 YYZZ= -646.3122 XXYZ= -61.0055 YYXZ= 4.3882 ZZXY= 36.1322 N-N= 1.905072933281D+03 E-N=-7.055810801769D+03 KE= 1.378342797904D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 590.115 19.002 363.899 19.935 -28.959 286.385 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53930 LenP2D= 109295. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079493 0.000026534 0.000067485 2 6 -0.000004235 0.000002438 -0.000003133 3 6 0.000004396 -0.000010045 -0.000034338 4 6 0.000017685 -0.000002112 0.000005178 5 6 -0.000049505 0.000028402 0.000070771 6 6 -0.000065472 0.000035601 0.000119726 7 6 -0.000016986 -0.000013484 -0.000082014 8 8 -0.000041685 -0.000019154 -0.000194839 9 6 0.000031960 0.000010008 -0.000089913 10 6 0.000094510 0.000000715 0.000030065 11 6 0.000009353 0.000037192 0.000001765 12 6 0.000008261 0.000012728 0.000011028 13 8 0.000046097 -0.000031640 -0.000097823 14 1 -0.000090254 0.000036039 0.000099919 15 1 0.000030493 -0.000009597 -0.000030936 16 1 -0.000037286 0.000033823 0.000105398 17 1 0.000111796 -0.000011954 0.000122355 18 1 0.000180866 -0.000024862 -0.000036357 19 1 0.000088889 -0.000019483 -0.000153378 20 1 -0.000016735 0.000066272 0.000040508 21 1 -0.000111645 0.000056275 0.000177551 22 1 -0.000048485 -0.000005116 -0.000041957 23 1 0.000001023 -0.000007384 -0.000040087 24 6 -0.000015154 0.000019764 0.000009886 25 6 0.000023023 -0.000033580 -0.000038931 26 6 -0.000008253 0.000069036 0.000049505 27 6 0.000012512 -0.000060958 -0.000038467 28 1 0.000023803 -0.000070437 -0.000070977 29 6 -0.000023939 0.000045095 0.000053651 30 1 -0.000036832 0.000115157 0.000095028 31 6 0.000012958 -0.000013955 -0.000003327 32 1 0.000037428 -0.000104099 -0.000081557 33 1 -0.000021274 0.000086231 0.000086681 34 1 0.000026377 -0.000025320 -0.000103378 35 17 0.000001964 -0.000015984 -0.000062960 36 1 -0.000092680 -0.000098716 -0.000026269 37 8 0.000016531 -0.000040568 -0.000018936 38 6 -0.000006955 -0.000013720 0.000012357 39 1 0.000016342 -0.000062357 -0.000005513 40 1 -0.000035348 -0.000037005 0.000082231 41 1 0.000005949 0.000050223 0.000014002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194839 RMS 0.000060873 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 40 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 1.79784 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.198422 -0.397278 0.295680 2 6 0 2.932051 -0.321505 -0.276719 3 6 0 2.209676 -1.506154 -0.462331 4 6 0 2.733398 -2.735150 -0.067618 5 6 0 4.003034 -2.787722 0.492026 6 6 0 4.738339 -1.621274 0.675088 7 6 0 2.351249 0.977733 -0.769634 8 8 0 3.142983 2.066564 -0.305050 9 6 0 2.301702 3.194858 -0.096792 10 6 0 1.015509 2.611528 0.468294 11 6 0 0.860339 1.326263 -0.391272 12 6 0 0.099895 0.329462 0.365362 13 8 0 0.975510 -1.380877 -1.015545 14 1 0 4.760665 0.513170 0.437418 15 1 0 2.142001 -3.628859 -0.207218 16 1 0 4.416254 -3.743484 0.785087 17 1 0 0.152070 3.263780 0.365285 18 1 0 1.145183 2.362552 1.521100 19 1 0 2.810133 3.870526 0.587152 20 1 0 0.339441 1.589568 -1.306914 21 1 0 5.728029 -1.663086 1.108361 22 1 0 2.110706 3.714900 -1.041702 23 1 0 0.634831 -0.171190 1.163866 24 6 0 -1.275646 0.138038 0.327753 25 6 0 -1.881262 -0.692347 1.313423 26 6 0 -2.112992 0.728091 -0.655199 27 6 0 -3.231067 -0.886434 1.338754 28 1 0 -1.252296 -1.161972 2.055969 29 6 0 -3.464732 0.518118 -0.653914 30 1 0 -1.682494 1.344121 -1.429691 31 6 0 -4.041392 -0.287576 0.352225 32 1 0 -3.702150 -1.502972 2.089753 33 1 0 -4.078498 0.966078 -1.418042 34 1 0 0.407145 -2.201142 -0.873413 35 17 0 -0.821355 -3.675059 -0.562689 36 1 0 2.373687 0.962583 -1.865430 37 8 0 -5.338826 -0.538707 0.441447 38 6 0 -6.247451 0.012925 -0.527306 39 1 0 -7.231342 -0.325374 -0.223171 40 1 0 -6.206330 1.100666 -0.512355 41 1 0 -6.014417 -0.363363 -1.522039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391789 0.000000 3 C 2.399854 1.399883 0.000000 4 C 2.782791 2.430816 1.393023 0.000000 5 C 2.406439 2.796463 2.401947 1.388504 0.000000 6 C 1.390550 2.420334 2.775088 2.410834 1.390965 7 C 2.537242 1.506092 2.506825 3.797942 4.301027 8 O 2.746879 2.397534 3.695959 4.824996 4.993908 9 C 4.081057 3.576943 4.716101 5.945772 6.247600 10 C 4.383337 3.582019 4.387186 5.641392 6.170719 11 C 3.819070 2.649576 3.138208 4.484214 5.251821 12 C 4.163043 2.976094 2.916460 4.063823 4.996737 13 O 3.615790 2.344395 1.358273 2.413046 3.663044 14 H 1.079409 2.133191 3.375613 3.862182 3.387163 15 H 3.863274 3.401117 2.139051 1.080719 2.158680 16 H 3.388815 3.878174 3.380930 2.139124 1.081719 17 H 5.457211 4.582000 5.260319 6.545060 7.174027 18 H 4.294250 3.691776 4.475939 5.570728 5.979267 19 H 4.497383 4.281852 5.510957 6.638491 6.764933 20 H 4.626834 3.381586 3.714107 5.096084 5.984879 21 H 2.145325 3.396437 3.856231 3.391174 2.149484 22 H 4.801787 4.189555 5.254034 6.552841 6.943870 23 H 3.674785 2.715714 2.628076 3.534746 4.317685 24 C 5.500273 4.275661 3.933836 4.948127 6.037510 25 C 6.171339 5.082722 4.533361 5.232151 6.300019 26 C 6.481093 5.166948 4.869754 5.985548 7.147226 27 C 7.518283 6.396321 5.764516 6.400819 7.527554 28 H 5.778728 4.863803 4.294828 4.782287 5.719045 29 C 7.775834 6.462668 6.027710 7.024551 8.246775 30 H 6.371385 5.039611 4.920248 6.164073 7.286313 31 C 8.240737 7.001830 6.420613 7.215585 8.425145 32 H 8.176814 7.142036 6.439164 6.898463 7.973279 33 H 8.561716 7.218607 6.823961 7.869222 9.113207 34 H 4.358266 3.203784 1.975124 2.519112 3.890877 35 Cl 6.056303 5.041444 3.728454 3.710093 5.017422 36 H 3.138355 2.117700 2.844336 4.127317 4.719869 37 O 9.539410 8.304838 7.663722 8.381187 9.608901 38 C 10.486268 9.189009 8.592718 9.403131 10.674976 39 H 11.441760 10.163535 9.517576 10.253159 11.523276 40 H 10.543037 9.251384 8.810628 9.738071 10.970847 41 H 10.373395 9.032822 8.370463 9.179596 10.501586 6 7 8 9 10 6 C 0.000000 7 C 3.813169 0.000000 8 O 4.135938 1.424161 0.000000 9 C 5.452351 2.317502 1.422734 0.000000 10 C 5.640819 2.446621 2.328346 1.521147 0.000000 11 C 4.986380 1.577163 2.401238 2.378212 1.553974 12 C 5.041475 2.603280 3.567543 3.643081 2.461050 13 O 4.132180 2.741564 4.133715 4.851829 4.259422 14 H 2.147752 2.734608 2.362454 3.677409 4.293047 15 H 3.398504 4.645512 5.783544 6.826479 6.377125 16 H 2.149328 5.382499 6.047006 7.306821 7.214680 17 H 6.707727 3.369041 3.290629 2.199814 1.087001 18 H 5.431149 2.935946 2.722799 2.155886 1.089589 19 H 5.821132 3.227955 2.039875 1.087570 2.195423 20 H 5.795528 2.170342 3.015146 2.809238 2.157042 21 H 1.081185 4.680111 4.752945 6.065620 6.394518 22 H 6.190847 2.761153 2.079727 1.095343 2.167250 23 H 4.379547 2.829229 3.668254 3.962070 2.893485 24 C 6.275654 3.881200 4.862503 4.724596 3.374506 25 C 6.714871 5.004242 5.956013 5.881859 4.474496 26 C 7.364096 4.472679 5.435015 5.087856 3.820613 27 C 8.030684 6.251614 7.214625 7.023481 5.570175 28 H 6.164860 5.054493 5.942755 6.020569 4.680059 29 C 8.581003 5.835261 6.795682 6.381777 5.070924 30 H 7.379076 4.103778 5.007192 4.590824 3.533820 31 C 8.886319 6.612520 7.588757 7.250090 5.830139 32 H 8.559038 7.139582 8.082854 7.930752 6.466417 33 H 9.424023 6.462369 7.389155 6.886227 5.675797 34 H 4.636092 3.727674 5.101094 5.771421 5.033098 35 Cl 6.054777 5.635309 6.982019 7.560840 6.630095 36 H 4.326908 1.096130 2.060431 2.848914 3.163848 37 O 10.137839 7.931176 8.904256 8.520967 7.092409 38 C 11.171568 8.656051 9.614941 9.132254 7.777824 39 H 12.073090 9.686215 10.646817 10.163018 8.781462 40 H 11.340404 8.562328 9.401362 8.771827 7.443073 41 H 11.046786 8.505823 9.552151 9.156970 7.888679 11 12 13 14 15 11 C 0.000000 12 C 1.464371 0.000000 13 O 2.780574 2.366192 0.000000 14 H 4.069446 4.664946 4.475033 0.000000 15 H 5.121501 4.490696 2.658480 4.942606 0.000000 16 H 6.303229 5.949456 4.545648 4.284693 2.483956 17 H 2.197269 2.934782 4.915037 5.367514 7.196947 18 H 2.193672 2.561604 4.525110 4.203129 6.314882 19 H 3.351460 4.464719 5.788930 3.885722 7.570878 20 H 1.085848 2.107548 3.051725 4.873248 5.629435 21 H 5.905889 6.016493 5.213162 2.474277 4.295882 22 H 2.773457 4.181433 5.220757 4.411480 7.391085 23 H 2.170639 1.083706 2.515798 4.244830 4.013341 24 C 2.547804 1.389305 3.029728 6.048950 5.114295 25 C 3.807512 2.422374 3.749575 6.807045 5.207888 26 C 3.044366 2.469274 3.757185 6.963272 6.106444 27 C 4.962724 3.677119 4.845873 8.163277 6.227422 28 H 4.079648 2.628868 3.800689 6.448372 4.767473 29 C 4.407757 3.712287 4.842800 8.297481 6.988019 30 H 2.746749 2.725556 3.829114 6.759503 6.391536 31 C 5.213849 4.187023 5.313700 8.838815 7.050638 32 H 5.914082 4.559264 5.615896 8.855184 6.629447 33 H 5.057282 4.587459 5.586877 9.043156 7.827781 34 H 3.588932 2.834241 1.008005 5.295178 2.343484 35 Cl 5.279271 4.212620 2.949080 7.049853 2.984958 36 H 2.143741 3.247677 2.858148 3.347050 4.887196 37 O 6.526958 5.508102 6.534746 10.154121 8.119888 38 C 7.229387 6.417620 7.372396 11.061625 9.151390 39 H 8.260234 7.383916 8.312302 12.039426 9.938452 40 H 7.071306 6.413549 7.615122 11.023711 9.599800 41 H 7.169082 6.436389 7.081734 10.986819 8.883658 16 17 18 19 20 16 H 0.000000 17 H 8.213480 0.000000 18 H 6.966010 1.770422 0.000000 19 H 7.784083 2.735446 2.432756 0.000000 20 H 7.031239 2.373677 3.040458 3.859349 0.000000 21 H 2.480587 7.477800 6.113804 6.277470 6.741676 22 H 8.017494 2.453442 3.054346 1.779490 2.779344 23 H 5.215738 3.559467 2.609200 4.626014 3.048324 24 C 6.904571 3.436574 3.497564 5.540067 2.718011 25 C 7.017642 4.548004 4.305219 6.584563 4.123691 26 C 8.043660 3.549874 4.245402 5.971222 2.679795 27 C 8.182348 5.442200 5.453506 7.725910 5.087109 28 H 6.357028 4.941451 4.296075 6.632253 4.627481 29 C 9.074245 4.653889 5.420695 7.221691 4.005764 30 H 8.245223 3.205098 4.211903 5.534806 2.040475 31 C 9.146718 5.495218 5.940539 8.018004 5.046594 32 H 8.522355 6.367945 6.225937 8.575671 6.118465 33 H 9.959647 5.133945 6.154311 7.740146 4.463102 34 H 4.604607 5.609350 5.206313 6.691244 3.816017 35 Cl 5.408673 7.067968 6.682978 8.452555 5.442207 36 H 5.774460 3.899638 3.864934 3.829070 2.200728 37 O 10.273766 6.679419 7.185077 9.266504 6.311025 38 C 11.381898 7.233163 8.022952 9.907721 6.817678 39 H 12.180582 8.230618 8.968478 10.912994 7.884051 40 H 11.746849 6.773372 7.731238 9.496192 6.611919 41 H 11.204774 7.398900 8.243251 10.012352 6.650694 21 22 23 24 25 21 H 0.000000 22 H 6.828656 0.000000 23 H 5.307495 4.705787 0.000000 24 C 7.273573 5.112409 2.108229 0.000000 25 C 7.673702 6.395799 2.573849 1.424028 0.000000 26 C 8.385075 5.187488 3.415880 1.419685 2.438609 27 C 8.995648 7.441330 3.935394 2.428032 1.363923 28 H 7.062153 6.685000 2.310572 2.162707 1.080519 29 C 9.610938 6.438579 4.537167 2.429039 2.800539 30 H 8.390522 4.489932 3.793771 2.169970 3.422190 31 C 9.894713 7.470686 4.747564 2.798409 2.398729 32 H 9.482460 8.415551 4.630369 3.418403 2.139026 33 H 10.462466 6.782618 5.493187 3.404326 3.878031 34 H 5.703398 6.158733 2.884970 3.121914 3.506497 35 Cl 7.052296 7.964793 4.168761 3.941950 3.679642 36 H 5.195112 2.884950 3.672287 4.336768 5.563137 37 O 11.143800 8.705655 6.028394 4.120721 3.569131 38 C 12.202317 9.155764 7.089412 5.046348 4.790542 39 H 13.096097 10.211154 7.989013 5.999049 5.578454 40 H 12.356941 8.734273 7.157431 5.093534 5.025393 41 H 12.103443 9.103877 7.173808 5.111662 5.023051 26 27 28 29 30 26 C 0.000000 27 C 2.798684 0.000000 28 H 3.415197 2.122700 0.000000 29 C 1.367952 2.449100 3.880856 0.000000 30 H 1.079194 3.877853 4.314557 2.111986 0.000000 31 C 2.401085 1.410141 3.383248 1.412089 3.376694 32 H 3.877864 1.079832 2.473704 3.415974 4.956959 33 H 2.121741 3.427808 4.958304 1.077622 2.425673 34 H 3.870286 4.456313 3.523478 4.736453 4.152701 35 Cl 4.589620 4.147122 3.654953 4.957670 5.165793 36 H 4.652948 6.715574 5.747943 5.979335 4.097321 37 O 3.635026 2.317050 4.437890 2.414316 4.518292 38 C 4.197805 3.659180 5.745021 2.831038 4.839960 39 H 5.243467 4.330889 6.453168 3.883860 5.918836 40 H 4.112741 4.028320 6.021485 2.806379 4.622323 41 H 4.142922 4.025516 6.009802 2.833998 4.657208 31 32 33 34 35 31 C 0.000000 32 H 2.147388 0.000000 33 H 2.169533 4.306097 0.000000 34 H 4.995338 5.114108 5.518052 0.000000 35 Cl 4.762430 4.477989 5.734175 1.943757 0.000000 36 H 6.901748 7.657560 6.467678 3.854937 5.780411 37 O 1.324524 2.515040 2.703794 6.124437 5.590396 38 C 2.393862 3.952910 2.531060 7.021789 6.560868 39 H 3.241650 4.380816 3.610539 7.892262 7.240414 40 H 2.713241 4.452057 2.316474 7.400700 7.197780 41 H 2.722396 4.437379 2.350747 6.710783 6.233424 36 37 38 39 40 36 H 0.000000 37 O 8.188919 0.000000 38 C 8.775901 1.438186 0.000000 39 H 9.829162 2.017138 1.083968 0.000000 40 H 8.687150 2.085629 1.088622 1.779850 0.000000 41 H 8.499196 2.083854 1.088756 1.780283 1.788763 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4005114 0.1586041 0.1215386 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1905.0090669302 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1904.9178442306 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53936 LenP2D= 109296. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.14D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000048 -0.000297 -0.002276 Rot= 1.000000 0.000071 -0.000021 -0.000032 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 27054027. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 2990. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 2972 1993. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 2990. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2972 1993. Error on total polarization charges = 0.01956 SCF Done: E(RB3LYP) = -1383.68553235 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.62795667D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41851 -19.20233 -19.15712 -19.14450 -10.28803 Alpha occ. eigenvalues -- -10.26052 -10.24755 -10.23945 -10.23927 -10.22801 Alpha occ. eigenvalues -- -10.22160 -10.21810 -10.21563 -10.21202 -10.20696 Alpha occ. eigenvalues -- -10.20143 -10.19469 -10.18697 -10.17918 -10.17830 Alpha occ. eigenvalues -- -10.17481 -10.17258 -9.35136 -7.10772 -7.10695 Alpha occ. eigenvalues -- -7.10689 -1.11463 -1.06345 -1.05813 -0.90268 Alpha occ. eigenvalues -- -0.86266 -0.85046 -0.79952 -0.79338 -0.79003 Alpha occ. eigenvalues -- -0.75092 -0.74513 -0.72863 -0.71120 -0.68882 Alpha occ. eigenvalues -- -0.65486 -0.64024 -0.62811 -0.61205 -0.60857 Alpha occ. eigenvalues -- -0.57799 -0.56863 -0.54874 -0.54216 -0.52558 Alpha occ. eigenvalues -- -0.50833 -0.50026 -0.49707 -0.49406 -0.47799 Alpha occ. eigenvalues -- -0.47318 -0.46386 -0.46289 -0.45046 -0.44262 Alpha occ. eigenvalues -- -0.43463 -0.43184 -0.42157 -0.41897 -0.41511 Alpha occ. eigenvalues -- -0.40511 -0.39375 -0.38792 -0.37912 -0.37068 Alpha occ. eigenvalues -- -0.36710 -0.36179 -0.35557 -0.34836 -0.34305 Alpha occ. eigenvalues -- -0.33722 -0.29849 -0.28325 -0.27515 -0.26025 Alpha occ. eigenvalues -- -0.25702 -0.25138 -0.25027 -0.23367 Alpha virt. eigenvalues -- -0.12813 -0.04102 -0.02031 -0.00620 -0.00145 Alpha virt. eigenvalues -- 0.02984 0.04202 0.04564 0.05243 0.05905 Alpha virt. eigenvalues -- 0.06262 0.07184 0.07502 0.08623 0.09068 Alpha virt. eigenvalues -- 0.09271 0.09683 0.09864 0.10505 0.11077 Alpha virt. eigenvalues -- 0.11525 0.11963 0.12194 0.12457 0.12581 Alpha virt. eigenvalues -- 0.13458 0.13744 0.14255 0.14565 0.15239 Alpha virt. eigenvalues -- 0.15746 0.16660 0.17352 0.17529 0.18299 Alpha virt. eigenvalues -- 0.18888 0.19310 0.19582 0.19889 0.20556 Alpha virt. eigenvalues -- 0.21000 0.21376 0.21933 0.22010 0.22388 Alpha virt. eigenvalues -- 0.22779 0.23085 0.23681 0.24390 0.24536 Alpha virt. eigenvalues -- 0.25088 0.25491 0.25658 0.26988 0.27224 Alpha virt. eigenvalues -- 0.27958 0.28127 0.28835 0.29069 0.29973 Alpha virt. eigenvalues -- 0.30330 0.31040 0.31164 0.31662 0.32151 Alpha virt. eigenvalues -- 0.32490 0.32922 0.33356 0.33527 0.33856 Alpha virt. eigenvalues -- 0.34885 0.35060 0.35604 0.36063 0.36443 Alpha virt. eigenvalues -- 0.36556 0.36980 0.37254 0.37829 0.38035 Alpha virt. eigenvalues -- 0.38217 0.38778 0.39147 0.39659 0.39762 Alpha virt. eigenvalues -- 0.40572 0.40843 0.41014 0.41575 0.41740 Alpha virt. eigenvalues -- 0.41986 0.42357 0.42359 0.43275 0.43521 Alpha virt. eigenvalues -- 0.43794 0.43957 0.44100 0.44541 0.44688 Alpha virt. eigenvalues -- 0.45401 0.45850 0.46065 0.46428 0.46601 Alpha virt. eigenvalues -- 0.46816 0.47545 0.48157 0.48788 0.49183 Alpha virt. eigenvalues -- 0.49569 0.50058 0.50339 0.50595 0.51217 Alpha virt. eigenvalues -- 0.51630 0.51892 0.52471 0.52902 0.53411 Alpha virt. eigenvalues -- 0.54193 0.54671 0.56649 0.57376 0.58163 Alpha virt. eigenvalues -- 0.58672 0.58824 0.59564 0.60128 0.60763 Alpha virt. eigenvalues -- 0.61277 0.61625 0.61708 0.62351 0.63179 Alpha virt. eigenvalues -- 0.63598 0.63932 0.65162 0.65385 0.65904 Alpha virt. eigenvalues -- 0.66604 0.67042 0.67379 0.67656 0.68343 Alpha virt. eigenvalues -- 0.68656 0.69286 0.70340 0.70736 0.71529 Alpha virt. eigenvalues -- 0.71877 0.72408 0.72934 0.73222 0.74272 Alpha virt. eigenvalues -- 0.74451 0.75112 0.75590 0.76239 0.77169 Alpha virt. eigenvalues -- 0.77344 0.78231 0.78522 0.79542 0.79755 Alpha virt. eigenvalues -- 0.80542 0.81593 0.81664 0.82346 0.82719 Alpha virt. eigenvalues -- 0.83818 0.83962 0.84864 0.85295 0.85561 Alpha virt. eigenvalues -- 0.86669 0.86796 0.87731 0.88182 0.88736 Alpha virt. eigenvalues -- 0.88967 0.90306 0.91298 0.91418 0.92288 Alpha virt. eigenvalues -- 0.93038 0.93822 0.94191 0.94519 0.94800 Alpha virt. eigenvalues -- 0.95560 0.96009 0.96611 0.97347 0.97703 Alpha virt. eigenvalues -- 0.98215 0.98444 0.99136 0.99807 1.00317 Alpha virt. eigenvalues -- 1.00807 1.01345 1.02024 1.02538 1.03262 Alpha virt. eigenvalues -- 1.04034 1.04659 1.05029 1.05115 1.05756 Alpha virt. eigenvalues -- 1.06978 1.07098 1.07790 1.08913 1.09381 Alpha virt. eigenvalues -- 1.09850 1.10378 1.11958 1.13001 1.13392 Alpha virt. eigenvalues -- 1.13949 1.14293 1.15341 1.15531 1.16050 Alpha virt. eigenvalues -- 1.17171 1.17613 1.18042 1.18130 1.19295 Alpha virt. eigenvalues -- 1.20829 1.21215 1.21645 1.22015 1.22559 Alpha virt. eigenvalues -- 1.23097 1.23700 1.23898 1.24879 1.25001 Alpha virt. eigenvalues -- 1.25447 1.26719 1.27906 1.28591 1.29443 Alpha virt. eigenvalues -- 1.29765 1.29913 1.30115 1.31183 1.31536 Alpha virt. eigenvalues -- 1.32116 1.32886 1.33180 1.34317 1.34479 Alpha virt. eigenvalues -- 1.35193 1.35564 1.35736 1.36629 1.37203 Alpha virt. eigenvalues -- 1.37733 1.38355 1.38883 1.39702 1.39981 Alpha virt. eigenvalues -- 1.40498 1.41392 1.41601 1.41771 1.42173 Alpha virt. eigenvalues -- 1.43659 1.43743 1.44684 1.45335 1.45816 Alpha virt. eigenvalues -- 1.46843 1.47438 1.47941 1.48003 1.48697 Alpha virt. eigenvalues -- 1.49191 1.49930 1.50925 1.50972 1.51773 Alpha virt. eigenvalues -- 1.52820 1.53159 1.53355 1.54721 1.55187 Alpha virt. eigenvalues -- 1.55458 1.56167 1.57282 1.57657 1.58192 Alpha virt. eigenvalues -- 1.58694 1.59039 1.59702 1.60736 1.62027 Alpha virt. eigenvalues -- 1.62242 1.63632 1.64395 1.64731 1.66052 Alpha virt. eigenvalues -- 1.66633 1.67026 1.67120 1.67764 1.68743 Alpha virt. eigenvalues -- 1.70295 1.70409 1.70949 1.72298 1.73262 Alpha virt. eigenvalues -- 1.74407 1.75400 1.75869 1.76519 1.78332 Alpha virt. eigenvalues -- 1.79307 1.80090 1.81647 1.82126 1.83445 Alpha virt. eigenvalues -- 1.83787 1.84001 1.85179 1.86223 1.86710 Alpha virt. eigenvalues -- 1.88194 1.88944 1.89401 1.90694 1.91428 Alpha virt. eigenvalues -- 1.91774 1.91921 1.92998 1.94029 1.95741 Alpha virt. eigenvalues -- 1.95985 1.97071 1.97977 1.98380 1.99674 Alpha virt. eigenvalues -- 1.99825 2.00832 2.02264 2.02663 2.03053 Alpha virt. eigenvalues -- 2.04265 2.05835 2.06763 2.07338 2.08200 Alpha virt. eigenvalues -- 2.09923 2.10545 2.11865 2.13235 2.14181 Alpha virt. eigenvalues -- 2.15114 2.15803 2.16490 2.16744 2.16964 Alpha virt. eigenvalues -- 2.17468 2.17924 2.18413 2.19037 2.19792 Alpha virt. eigenvalues -- 2.20173 2.20629 2.22036 2.24229 2.24628 Alpha virt. eigenvalues -- 2.25415 2.25776 2.26252 2.28010 2.28247 Alpha virt. eigenvalues -- 2.28571 2.29680 2.31538 2.31611 2.32450 Alpha virt. eigenvalues -- 2.33711 2.34411 2.35670 2.36631 2.37436 Alpha virt. eigenvalues -- 2.38602 2.39437 2.40325 2.41458 2.42132 Alpha virt. eigenvalues -- 2.43464 2.44938 2.45888 2.48096 2.49282 Alpha virt. eigenvalues -- 2.49580 2.51515 2.51972 2.53345 2.54383 Alpha virt. eigenvalues -- 2.54808 2.56858 2.58032 2.59259 2.59622 Alpha virt. eigenvalues -- 2.61114 2.61739 2.63194 2.64144 2.64509 Alpha virt. eigenvalues -- 2.66201 2.67157 2.67371 2.67934 2.68434 Alpha virt. eigenvalues -- 2.69047 2.70198 2.70945 2.71978 2.72253 Alpha virt. eigenvalues -- 2.72927 2.73414 2.74421 2.74781 2.75059 Alpha virt. eigenvalues -- 2.76096 2.76506 2.76757 2.77342 2.78122 Alpha virt. eigenvalues -- 2.78841 2.79068 2.79681 2.80463 2.80900 Alpha virt. eigenvalues -- 2.81661 2.82571 2.83298 2.83715 2.84096 Alpha virt. eigenvalues -- 2.85003 2.85409 2.85841 2.86328 2.86789 Alpha virt. eigenvalues -- 2.87657 2.88241 2.88670 2.89769 2.90890 Alpha virt. eigenvalues -- 2.91170 2.92231 2.93315 2.94067 2.94772 Alpha virt. eigenvalues -- 2.95305 2.95543 2.96464 2.97158 2.97272 Alpha virt. eigenvalues -- 2.98122 2.98247 2.98895 2.99816 3.00383 Alpha virt. eigenvalues -- 3.01089 3.01642 3.02163 3.02868 3.03192 Alpha virt. eigenvalues -- 3.03300 3.03929 3.04446 3.04802 3.05216 Alpha virt. eigenvalues -- 3.05946 3.06737 3.06784 3.07581 3.07922 Alpha virt. eigenvalues -- 3.08531 3.08894 3.10537 3.11471 3.11790 Alpha virt. eigenvalues -- 3.12486 3.13030 3.13122 3.13892 3.14233 Alpha virt. eigenvalues -- 3.14470 3.15337 3.15868 3.16438 3.17148 Alpha virt. eigenvalues -- 3.18088 3.18766 3.19024 3.19726 3.20187 Alpha virt. eigenvalues -- 3.20617 3.21194 3.22128 3.22469 3.22710 Alpha virt. eigenvalues -- 3.23208 3.24310 3.25432 3.25617 3.26165 Alpha virt. eigenvalues -- 3.26538 3.27167 3.28050 3.28500 3.28746 Alpha virt. eigenvalues -- 3.29425 3.29925 3.30493 3.30870 3.31562 Alpha virt. eigenvalues -- 3.32103 3.33565 3.34180 3.34388 3.35002 Alpha virt. eigenvalues -- 3.36033 3.36473 3.37162 3.37685 3.38186 Alpha virt. eigenvalues -- 3.38679 3.38732 3.39726 3.40396 3.41224 Alpha virt. eigenvalues -- 3.41877 3.42499 3.43577 3.44153 3.44766 Alpha virt. eigenvalues -- 3.45152 3.45789 3.46399 3.46882 3.47222 Alpha virt. eigenvalues -- 3.48163 3.48686 3.49415 3.49474 3.50813 Alpha virt. eigenvalues -- 3.51037 3.51410 3.52363 3.52945 3.53547 Alpha virt. eigenvalues -- 3.54716 3.55671 3.55802 3.56517 3.57233 Alpha virt. eigenvalues -- 3.58163 3.58513 3.58880 3.60213 3.60469 Alpha virt. eigenvalues -- 3.61619 3.62621 3.63208 3.63640 3.64206 Alpha virt. eigenvalues -- 3.65693 3.66369 3.66931 3.67438 3.68356 Alpha virt. eigenvalues -- 3.68729 3.69394 3.69837 3.70669 3.71821 Alpha virt. eigenvalues -- 3.72941 3.73450 3.73898 3.74624 3.75135 Alpha virt. eigenvalues -- 3.76186 3.76872 3.77176 3.77691 3.78863 Alpha virt. eigenvalues -- 3.79284 3.80220 3.80389 3.80712 3.81039 Alpha virt. eigenvalues -- 3.81688 3.82759 3.83641 3.84294 3.84902 Alpha virt. eigenvalues -- 3.85002 3.85239 3.85917 3.87300 3.87897 Alpha virt. eigenvalues -- 3.88297 3.88504 3.89376 3.89981 3.91086 Alpha virt. eigenvalues -- 3.91717 3.92089 3.93437 3.94186 3.94765 Alpha virt. eigenvalues -- 3.94982 3.96055 3.96388 3.97175 3.97638 Alpha virt. eigenvalues -- 3.98399 3.99092 3.99997 4.00736 4.01775 Alpha virt. eigenvalues -- 4.03256 4.03764 4.04022 4.05124 4.05826 Alpha virt. eigenvalues -- 4.06910 4.07217 4.07634 4.07982 4.09061 Alpha virt. eigenvalues -- 4.09866 4.10219 4.10784 4.11250 4.11954 Alpha virt. eigenvalues -- 4.13054 4.14200 4.15018 4.15257 4.16752 Alpha virt. eigenvalues -- 4.17377 4.17818 4.18357 4.19171 4.19970 Alpha virt. eigenvalues -- 4.20608 4.20748 4.21072 4.22021 4.22817 Alpha virt. eigenvalues -- 4.23359 4.23604 4.24002 4.25262 4.25386 Alpha virt. eigenvalues -- 4.26156 4.26475 4.27290 4.28189 4.29389 Alpha virt. eigenvalues -- 4.29666 4.29906 4.30914 4.31506 4.32052 Alpha virt. eigenvalues -- 4.32810 4.34143 4.35114 4.35587 4.36764 Alpha virt. eigenvalues -- 4.37346 4.38730 4.39982 4.40391 4.42217 Alpha virt. eigenvalues -- 4.42748 4.43487 4.44949 4.46124 4.47658 Alpha virt. eigenvalues -- 4.48813 4.50208 4.50347 4.50961 4.51656 Alpha virt. eigenvalues -- 4.52416 4.52941 4.53979 4.54528 4.55741 Alpha virt. eigenvalues -- 4.56489 4.57532 4.59062 4.59915 4.61926 Alpha virt. eigenvalues -- 4.62898 4.64007 4.65087 4.66153 4.67307 Alpha virt. eigenvalues -- 4.67677 4.68421 4.68971 4.69382 4.70991 Alpha virt. eigenvalues -- 4.71573 4.71841 4.72703 4.73419 4.73662 Alpha virt. eigenvalues -- 4.74262 4.75950 4.76890 4.77629 4.77950 Alpha virt. eigenvalues -- 4.80227 4.80681 4.81596 4.82210 4.83582 Alpha virt. eigenvalues -- 4.85442 4.86344 4.88832 4.90274 4.90895 Alpha virt. eigenvalues -- 4.92105 4.93196 4.94692 4.95678 4.96191 Alpha virt. eigenvalues -- 4.96478 4.97618 4.98519 4.99784 5.00714 Alpha virt. eigenvalues -- 5.01649 5.02534 5.03088 5.05130 5.06874 Alpha virt. eigenvalues -- 5.08308 5.11025 5.11331 5.12794 5.13491 Alpha virt. eigenvalues -- 5.14350 5.15181 5.16530 5.17350 5.18951 Alpha virt. eigenvalues -- 5.20107 5.20591 5.22629 5.24063 5.24771 Alpha virt. eigenvalues -- 5.25140 5.26532 5.26898 5.29119 5.29883 Alpha virt. eigenvalues -- 5.30959 5.31851 5.32433 5.34111 5.34801 Alpha virt. eigenvalues -- 5.36128 5.37519 5.38532 5.38794 5.40752 Alpha virt. eigenvalues -- 5.41772 5.43349 5.44486 5.45834 5.47949 Alpha virt. eigenvalues -- 5.49723 5.51552 5.52841 5.54013 5.55187 Alpha virt. eigenvalues -- 5.55288 5.56324 5.56784 5.59437 5.60254 Alpha virt. eigenvalues -- 5.62141 5.63841 5.64974 5.67146 5.68239 Alpha virt. eigenvalues -- 5.70104 5.71405 5.73477 5.74229 5.76396 Alpha virt. eigenvalues -- 5.78806 5.80229 5.85001 5.86185 5.89557 Alpha virt. eigenvalues -- 5.91480 5.94126 5.96891 5.99801 6.04168 Alpha virt. eigenvalues -- 6.05723 6.09092 6.09668 6.17884 6.25715 Alpha virt. eigenvalues -- 6.27228 6.31732 6.38063 6.40023 6.43024 Alpha virt. eigenvalues -- 6.49355 6.57682 6.67086 6.71551 6.78946 Alpha virt. eigenvalues -- 6.81472 6.83622 6.85797 6.90621 6.90998 Alpha virt. eigenvalues -- 6.92814 6.94043 7.05562 7.17059 7.28617 Alpha virt. eigenvalues -- 7.34674 7.41440 7.46688 7.47599 7.58248 Alpha virt. eigenvalues -- 8.13275 8.13519 8.16788 8.19985 8.27205 Alpha virt. eigenvalues -- 10.78067 10.82658 10.98529 22.61429 22.79242 Alpha virt. eigenvalues -- 22.97916 23.07572 23.11074 23.13768 23.16017 Alpha virt. eigenvalues -- 23.20957 23.21766 23.25958 23.27459 23.28753 Alpha virt. eigenvalues -- 23.34270 23.40414 23.48974 23.55798 24.02023 Alpha virt. eigenvalues -- 24.05751 24.86296 44.25224 44.31636 44.45742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.380639 0.069301 0.191817 -0.254779 0.136209 0.303984 2 C 0.069301 6.157995 -0.220505 0.283905 -0.260220 0.137587 3 C 0.191817 -0.220505 5.661821 0.033664 0.260428 -0.246856 4 C -0.254779 0.283905 0.033664 5.500672 0.146084 0.161375 5 C 0.136209 -0.260220 0.260428 0.146084 5.235046 0.286598 6 C 0.303984 0.137587 -0.246856 0.161375 0.286598 5.151149 7 C -0.082810 0.188879 -0.043754 -0.007501 -0.001739 0.004565 8 O 0.034729 -0.131783 0.002633 -0.000342 0.000525 0.000074 9 C -0.003224 0.002918 0.001231 0.000081 -0.000027 0.000010 10 C 0.001261 -0.001263 0.003075 -0.000173 0.000065 -0.000096 11 C 0.030692 0.094916 -0.085544 0.012213 -0.002561 0.001268 12 C -0.008598 -0.050268 -0.014138 -0.007056 0.001414 -0.000443 13 O 0.005383 -0.152790 0.364877 -0.079528 0.011369 -0.002063 14 H 0.441184 -0.058598 0.014393 -0.006673 0.013489 -0.039347 15 H -0.011725 0.038175 -0.106890 0.452507 -0.072819 0.023400 16 H 0.008589 -0.003305 0.010332 -0.035400 0.425532 -0.036607 17 H -0.000176 -0.000369 0.000007 -0.000001 -0.000001 0.000003 18 H 0.001104 -0.002673 0.000568 -0.000062 0.000011 0.000007 19 H -0.000907 0.002617 -0.000006 0.000005 -0.000005 -0.000040 20 H -0.000705 0.002657 0.000416 0.000153 -0.000026 0.000053 21 H -0.044557 0.012954 -0.004329 0.011903 -0.040340 0.433907 22 H 0.000556 -0.003135 0.000270 -0.000013 0.000002 0.000022 23 H -0.003632 0.003717 -0.000210 0.006370 -0.001230 0.000975 24 C 0.001783 -0.018193 0.016500 -0.004054 0.001048 -0.000564 25 C -0.000153 0.002290 -0.000373 0.000789 -0.000133 0.000048 26 C -0.000191 -0.003719 0.005345 0.000340 0.000002 -0.000001 27 C 0.000026 -0.000718 0.000014 -0.000211 0.000041 -0.000010 28 H -0.000089 0.000271 0.000189 0.000761 -0.000087 0.000024 29 C 0.000007 -0.000094 -0.000262 -0.000040 0.000003 -0.000001 30 H -0.000010 -0.000196 0.000244 0.000005 0.000001 -0.000000 31 C -0.000003 0.000056 0.000134 0.000021 -0.000002 0.000001 32 H 0.000000 -0.000002 -0.000002 -0.000002 0.000000 -0.000000 33 H 0.000000 0.000001 -0.000004 -0.000000 0.000000 -0.000000 34 H 0.001017 0.008449 -0.028400 -0.012814 0.003823 -0.000714 35 Cl -0.000559 0.000793 -0.004349 -0.006877 -0.005795 0.000629 36 H -0.000931 -0.072616 0.009799 0.001276 -0.000365 0.001050 37 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 40 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.082810 0.034729 -0.003224 0.001261 0.030692 -0.008598 2 C 0.188879 -0.131783 0.002918 -0.001263 0.094916 -0.050268 3 C -0.043754 0.002633 0.001231 0.003075 -0.085544 -0.014138 4 C -0.007501 -0.000342 0.000081 -0.000173 0.012213 -0.007056 5 C -0.001739 0.000525 -0.000027 0.000065 -0.002561 0.001414 6 C 0.004565 0.000074 0.000010 -0.000096 0.001268 -0.000443 7 C 4.949993 0.331662 -0.033940 -0.040805 0.095270 0.046172 8 O 0.331662 8.035385 0.289143 -0.058505 -0.109511 0.025882 9 C -0.033940 0.289143 4.707972 0.295258 -0.074721 0.011017 10 C -0.040805 -0.058505 0.295258 4.984778 0.301706 -0.028546 11 C 0.095270 -0.109511 -0.074721 0.301706 5.487415 0.009021 12 C 0.046172 0.025882 0.011017 -0.028546 0.009021 5.452578 13 O 0.004360 -0.000020 0.000461 0.001331 0.028702 -0.013114 14 H -0.015252 0.025529 -0.000699 0.000203 0.002185 -0.000349 15 H -0.001434 0.000008 -0.000002 -0.000010 0.000753 0.000271 16 H 0.000251 0.000001 0.000000 0.000001 -0.000016 -0.000004 17 H 0.012714 0.004810 -0.019967 0.411401 -0.036362 -0.001095 18 H -0.000167 0.006615 -0.029179 0.414250 -0.055219 0.014573 19 H 0.004967 -0.038285 0.403928 -0.016463 0.011751 -0.001422 20 H -0.022637 0.002521 0.000740 -0.031122 0.421074 -0.009736 21 H -0.000339 -0.000160 0.000002 -0.000007 -0.000021 0.000018 22 H -0.000402 -0.039469 0.425275 -0.060389 -0.024017 0.005661 23 H -0.005936 0.001814 0.000590 -0.002076 -0.041396 0.402158 24 C 0.012750 -0.000412 0.000898 0.010158 -0.024668 0.223551 25 C -0.001644 0.000039 -0.000041 0.000192 0.010502 -0.036451 26 C -0.000244 0.000157 0.000527 -0.004150 -0.025588 -0.109241 27 C 0.000419 0.000001 0.000002 0.000378 -0.003331 -0.022894 28 H -0.000088 0.000001 0.000006 -0.000034 0.000795 -0.003028 29 C 0.000028 0.000001 -0.000011 0.000248 0.000522 0.012551 30 H -0.000029 0.000033 0.000146 -0.001192 -0.000439 -0.002314 31 C -0.000067 0.000000 0.000000 0.000023 -0.000409 -0.004320 32 H 0.000001 0.000000 0.000000 -0.000002 0.000020 -0.000447 33 H 0.000002 -0.000000 -0.000000 -0.000001 0.000118 -0.000552 34 H -0.002795 -0.000000 -0.000022 0.000020 -0.002279 0.002532 35 Cl 0.001019 -0.000000 0.000003 -0.000001 -0.000054 -0.012435 36 H 0.446212 -0.035674 -0.000738 0.007113 -0.093391 0.013640 37 O 0.000000 0.000000 0.000000 0.000000 -0.000004 0.000086 38 C -0.000000 0.000000 0.000000 -0.000000 0.000002 0.000058 39 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000001 40 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000003 41 H -0.000000 -0.000000 0.000000 -0.000000 0.000001 -0.000006 13 14 15 16 17 18 1 C 0.005383 0.441184 -0.011725 0.008589 -0.000176 0.001104 2 C -0.152790 -0.058598 0.038175 -0.003305 -0.000369 -0.002673 3 C 0.364877 0.014393 -0.106890 0.010332 0.000007 0.000568 4 C -0.079528 -0.006673 0.452507 -0.035400 -0.000001 -0.000062 5 C 0.011369 0.013489 -0.072819 0.425532 -0.000001 0.000011 6 C -0.002063 -0.039347 0.023400 -0.036607 0.000003 0.000007 7 C 0.004360 -0.015252 -0.001434 0.000251 0.012714 -0.000167 8 O -0.000020 0.025529 0.000008 0.000001 0.004810 0.006615 9 C 0.000461 -0.000699 -0.000002 0.000000 -0.019967 -0.029179 10 C 0.001331 0.000203 -0.000010 0.000001 0.411401 0.414250 11 C 0.028702 0.002185 0.000753 -0.000016 -0.036362 -0.055219 12 C -0.013114 -0.000349 0.000271 -0.000004 -0.001095 0.014573 13 O 7.969271 -0.000107 -0.004259 -0.000189 -0.000066 0.000019 14 H -0.000107 0.484524 -0.000052 -0.000254 -0.000019 0.000182 15 H -0.004259 -0.000052 0.540018 -0.007746 -0.000000 0.000000 16 H -0.000189 -0.000254 -0.007746 0.493595 -0.000000 -0.000000 17 H -0.000066 -0.000019 -0.000000 -0.000000 0.547582 -0.018257 18 H 0.000019 0.000182 0.000000 -0.000000 -0.018257 0.565205 19 H 0.000007 -0.000599 0.000000 -0.000000 0.001328 -0.011877 20 H -0.000065 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-0.000021 -0.024017 -0.041396 -0.024668 12 C -0.001422 -0.009736 0.000018 0.005661 0.402158 0.223551 13 O 0.000007 -0.000065 0.000013 -0.000024 -0.014346 -0.002822 14 H -0.000599 -0.000040 -0.004301 0.000280 -0.000062 0.000055 15 H 0.000000 0.000003 -0.000004 0.000000 0.000212 -0.001349 16 H -0.000000 0.000000 -0.003876 0.000000 -0.000001 0.000010 17 H 0.001328 -0.008274 0.000000 -0.002647 0.000113 0.003218 18 H -0.011877 0.005702 -0.000001 0.008678 0.001844 -0.005073 19 H 0.590669 -0.000444 0.000002 -0.044619 -0.000093 0.000027 20 H -0.000444 0.564289 0.000000 0.004058 0.003181 -0.017054 21 H 0.000002 0.000000 0.493939 -0.000000 0.000001 -0.000003 22 H -0.044619 0.004058 -0.000000 0.636918 0.000158 -0.000436 23 H -0.000093 0.003181 0.000001 0.000158 0.472966 -0.022798 24 C 0.000027 -0.017054 -0.000003 -0.000436 -0.022798 5.369802 25 C -0.000004 0.000328 0.000000 0.000011 -0.003698 0.242633 26 C -0.000004 0.001987 -0.000000 0.000081 0.014839 0.223673 27 C 0.000000 -0.000084 -0.000000 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-0.000718 0.000271 -0.000094 -0.000196 3 C -0.000373 0.005345 0.000014 0.000189 -0.000262 0.000244 4 C 0.000789 0.000340 -0.000211 0.000761 -0.000040 0.000005 5 C -0.000133 0.000002 0.000041 -0.000087 0.000003 0.000001 6 C 0.000048 -0.000001 -0.000010 0.000024 -0.000001 -0.000000 7 C -0.001644 -0.000244 0.000419 -0.000088 0.000028 -0.000029 8 O 0.000039 0.000157 0.000001 0.000001 0.000001 0.000033 9 C -0.000041 0.000527 0.000002 0.000006 -0.000011 0.000146 10 C 0.000192 -0.004150 0.000378 -0.000034 0.000248 -0.001192 11 C 0.010502 -0.025588 -0.003331 0.000795 0.000522 -0.000439 12 C -0.036451 -0.109241 -0.022894 -0.003028 0.012551 -0.002314 13 O 0.000179 0.001772 0.000574 -0.000736 0.000397 -0.000217 14 H -0.000002 -0.000002 0.000000 -0.000001 0.000000 -0.000000 15 H 0.000489 -0.000061 -0.000154 0.000073 -0.000007 -0.000001 16 H -0.000002 0.000000 0.000000 -0.000001 0.000000 0.000000 17 H 0.000203 -0.000192 0.000027 -0.000003 -0.000088 0.000437 18 H 0.000002 0.001070 -0.000030 0.000018 -0.000003 0.000033 19 H -0.000004 -0.000004 0.000000 0.000000 -0.000000 -0.000006 20 H 0.000328 0.001987 -0.000084 0.000033 0.001289 0.002865 21 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000011 0.000081 -0.000000 -0.000000 0.000010 0.000075 23 H -0.003698 0.014839 -0.001421 0.004643 -0.001271 0.000217 24 C 0.242633 0.223673 0.068027 -0.041434 0.075330 -0.020649 25 C 5.175943 0.032827 0.316715 0.427244 -0.106604 0.001449 26 C 0.032827 5.368812 -0.118804 0.009959 0.199914 0.409986 27 C 0.316715 -0.118804 5.176093 -0.032282 0.107208 0.001797 28 H 0.427244 0.009959 -0.032282 0.482283 -0.004539 -0.000274 29 C -0.106604 0.199914 0.107208 -0.004539 5.360296 -0.012059 30 H 0.001449 0.409986 0.001797 -0.000274 -0.012059 0.463169 31 C 0.075826 0.164217 0.272567 0.012233 0.156400 0.001036 32 H -0.032042 -0.006348 0.435910 -0.006537 0.017285 0.000058 33 H -0.000276 -0.026896 0.004047 0.000022 0.434475 -0.002549 34 H 0.001245 0.000989 0.000178 -0.000320 -0.000234 0.000170 35 Cl -0.033811 0.007961 0.030252 0.003801 0.000373 0.000176 36 H 0.000084 0.000504 -0.000005 0.000002 -0.000003 0.000119 37 O 0.001747 0.013718 -0.051275 -0.000135 -0.083830 -0.000074 38 C -0.000333 -0.005632 0.001533 0.000022 -0.007806 -0.000097 39 H 0.000107 0.000515 -0.001068 0.000000 -0.000976 0.000002 40 H -0.000532 -0.002703 0.003115 -0.000003 0.005140 -0.000031 41 H 0.000023 -0.001444 0.001159 -0.000001 0.003724 0.000010 31 32 33 34 35 36 1 C -0.000003 0.000000 0.000000 0.001017 -0.000559 -0.000931 2 C 0.000056 -0.000002 0.000001 0.008449 0.000793 -0.072616 3 C 0.000134 -0.000002 -0.000004 -0.028400 -0.004349 0.009799 4 C 0.000021 -0.000002 -0.000000 -0.012814 -0.006877 0.001276 5 C -0.000002 0.000000 0.000000 0.003823 -0.005795 -0.000365 6 C 0.000001 -0.000000 -0.000000 -0.000714 0.000629 0.001050 7 C -0.000067 0.000001 0.000002 -0.002795 0.001019 0.446212 8 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.035674 9 C 0.000000 0.000000 -0.000000 -0.000022 0.000003 -0.000738 10 C 0.000023 -0.000002 -0.000001 0.000020 -0.000001 0.007113 11 C -0.000409 0.000020 0.000118 -0.002279 -0.000054 -0.093391 12 C -0.004320 -0.000447 -0.000552 0.002532 -0.012435 0.013640 13 O 0.000084 -0.000000 -0.000003 0.310623 -0.056864 0.002189 14 H -0.000000 0.000000 0.000000 0.000036 -0.000002 0.001553 15 H 0.000015 -0.000002 -0.000000 0.000391 0.040909 0.000082 16 H -0.000000 0.000000 0.000000 -0.000035 -0.000177 -0.000001 17 H -0.000027 0.000001 0.000005 0.000003 -0.000000 -0.000043 18 H 0.000020 -0.000001 -0.000001 -0.000000 0.000000 0.000506 19 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.001562 20 H 0.000043 -0.000000 -0.000001 -0.000209 0.000012 -0.006397 21 H 0.000000 -0.000000 -0.000000 -0.000007 0.000003 0.000011 22 H 0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.008546 23 H 0.000704 -0.000076 0.000000 -0.000673 -0.000536 0.000877 24 C -0.132064 0.012419 0.008531 0.000032 0.017272 0.000405 25 C 0.075826 -0.032042 -0.000276 0.001245 -0.033811 0.000084 26 C 0.164217 -0.006348 -0.026896 0.000989 0.007961 0.000504 27 C 0.272567 0.435910 0.004047 0.000178 0.030252 -0.000005 28 H 0.012233 -0.006537 0.000022 -0.000320 0.003801 0.000002 29 C 0.156400 0.017285 0.434475 -0.000234 0.000373 -0.000003 30 H 0.001036 0.000058 -0.002549 0.000170 0.000176 0.000119 31 C 4.929066 -0.069009 -0.039527 0.000074 -0.006799 0.000004 32 H -0.069009 0.487230 -0.000007 0.000005 0.000635 0.000000 33 H -0.039527 -0.000007 0.472605 -0.000004 0.000005 -0.000000 34 H 0.000074 0.000005 -0.000004 0.388391 0.093350 0.000025 35 Cl -0.006799 0.000635 0.000005 0.093350 17.746502 0.000002 36 H 0.000004 0.000000 -0.000000 0.000025 0.000002 0.613012 37 O 0.403078 0.010665 -0.008084 -0.000000 -0.000026 0.000000 38 C -0.057466 -0.000429 0.003462 -0.000000 -0.000023 0.000000 39 H 0.003313 -0.000217 -0.000522 -0.000000 0.000000 0.000000 40 H -0.008943 0.000179 0.001740 0.000000 0.000001 0.000000 41 H -0.007143 0.000117 0.001049 -0.000000 0.000001 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 4 C 0.000000 0.000000 0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000002 -0.000000 -0.000000 0.000001 12 C 0.000086 0.000058 -0.000001 0.000003 -0.000006 13 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H 0.000000 0.000001 0.000000 0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.001951 0.000882 -0.000074 0.000443 0.000069 25 C 0.001747 -0.000333 0.000107 -0.000532 0.000023 26 C 0.013718 -0.005632 0.000515 -0.002703 -0.001444 27 C -0.051275 0.001533 -0.001068 0.003115 0.001159 28 H -0.000135 0.000022 0.000000 -0.000003 -0.000001 29 C -0.083830 -0.007806 -0.000976 0.005140 0.003724 30 H -0.000074 -0.000097 0.000002 -0.000031 0.000010 31 C 0.403078 -0.057466 0.003313 -0.008943 -0.007143 32 H 0.010665 -0.000429 -0.000217 0.000179 0.000117 33 H -0.008084 0.003462 -0.000522 0.001740 0.001049 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000026 -0.000023 0.000000 0.000001 0.000001 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.824718 0.232708 -0.027354 -0.037560 -0.036924 38 C 0.232708 4.762589 0.404219 0.408709 0.410479 39 H -0.027354 0.404219 0.519328 -0.019056 -0.018828 40 H -0.037560 0.408709 -0.019056 0.545657 -0.032940 41 H -0.036924 0.410479 -0.018828 -0.032940 0.541615 Mulliken charges: 1 1 C -0.195231 2 C -0.027036 3 C 0.177865 4 C -0.196601 5 C -0.136341 6 C -0.179983 7 C 0.162318 8 O -0.347403 9 C 0.022362 10 C -0.186624 11 C 0.070603 12 C 0.105273 13 O -0.374395 14 H 0.142746 15 H 0.109210 16 H 0.149302 17 H 0.105736 18 H 0.102136 19 H 0.101037 20 H 0.085391 21 H 0.145192 22 H 0.084549 23 H 0.184075 24 C 0.004085 25 C -0.074816 26 C -0.153974 27 C -0.187796 28 H 0.147211 29 C -0.157371 30 H 0.158111 31 C 0.306864 32 H 0.150599 33 H 0.152367 34 H 0.237157 35 Cl -0.815389 36 H 0.104718 37 O -0.239502 38 C -0.152878 39 H 0.140612 40 H 0.136784 41 H 0.139037 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.052485 2 C -0.027036 3 C 0.177865 4 C -0.087390 5 C 0.012961 6 C -0.034792 7 C 0.267036 8 O -0.347403 9 C 0.207948 10 C 0.021248 11 C 0.155994 12 C 0.289348 13 O -0.137238 24 C 0.004085 25 C 0.072394 26 C 0.004137 27 C -0.037197 29 C -0.005004 31 C 0.306864 35 Cl -0.815389 37 O -0.239502 38 C 0.263556 Electronic spatial extent (au): = 8741.9305 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.6395 Y= 15.7841 Z= 2.0753 Tot= 17.2490 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.2120 YY= -171.7074 ZZ= -133.5744 XY= -14.9068 XZ= 8.7852 YZ= -13.0491 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 36.9526 YY= -37.5428 ZZ= 0.5902 XY= -14.9068 XZ= 8.7852 YZ= -13.0491 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -328.8466 YYY= 381.1663 ZZZ= 15.3978 XYY= 51.2519 XXY= 71.7636 XXZ= -21.0347 XZZ= -27.0138 YZZ= 70.3146 YYZ= 37.8866 XYZ= 12.9131 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6153.7122 YYYY= -3764.4068 ZZZZ= -542.2974 XXXY= -148.1209 XXXZ= 393.4977 YYYX= -144.8189 YYYZ= -120.0920 ZZZX= -18.8884 ZZZY= -29.4193 XXYY= -1856.0434 XXZZ= -1396.5301 YYZZ= -647.0860 XXYZ= -60.4929 YYXZ= 4.2515 ZZXY= 35.1623 N-N= 1.904917844231D+03 E-N=-7.055501496910D+03 KE= 1.378342559279D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 590.455 19.569 364.070 20.238 -29.054 286.386 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53936 LenP2D= 109296. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077170 0.000025932 0.000062243 2 6 -0.000003417 0.000003633 -0.000005133 3 6 0.000003039 -0.000010805 -0.000032364 4 6 0.000015501 0.000000913 0.000009758 5 6 -0.000051536 0.000028514 0.000073121 6 6 -0.000064201 0.000039862 0.000116479 7 6 -0.000016702 -0.000012752 -0.000082392 8 8 -0.000045916 -0.000014558 -0.000190332 9 6 0.000032819 0.000008830 -0.000086465 10 6 0.000092508 -0.000002083 0.000030850 11 6 0.000008803 0.000036060 -0.000000674 12 6 0.000006987 0.000011763 0.000007621 13 8 0.000044733 -0.000031304 -0.000093135 14 1 -0.000086233 0.000036823 0.000089426 15 1 0.000026230 -0.000008575 -0.000022035 16 1 -0.000040065 0.000036937 0.000110085 17 1 0.000113746 -0.000016015 0.000122861 18 1 0.000177560 -0.000029262 -0.000038743 19 1 0.000086976 -0.000022030 -0.000146430 20 1 -0.000015110 0.000066162 0.000040448 21 1 -0.000110035 0.000058207 0.000172292 22 1 -0.000046947 -0.000003384 -0.000034495 23 1 0.000001924 -0.000008043 -0.000041796 24 6 -0.000013125 0.000017776 0.000007095 25 6 0.000023555 -0.000033848 -0.000040082 26 6 -0.000007854 0.000065043 0.000046418 27 6 0.000013047 -0.000059881 -0.000039236 28 1 0.000024485 -0.000069240 -0.000072300 29 6 -0.000023251 0.000042584 0.000051260 30 1 -0.000035742 0.000109494 0.000090342 31 6 0.000013461 -0.000014643 -0.000003741 32 1 0.000038005 -0.000101527 -0.000080934 33 1 -0.000020659 0.000082017 0.000084328 34 1 0.000025539 -0.000024542 -0.000099621 35 17 0.000002910 -0.000016764 -0.000065628 36 1 -0.000090778 -0.000095090 -0.000027200 37 8 0.000016227 -0.000039180 -0.000018823 38 6 -0.000006556 -0.000012087 0.000012768 39 1 0.000016462 -0.000059677 -0.000004483 40 1 -0.000034088 -0.000036888 0.000082647 41 1 0.000004868 0.000051632 0.000016001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190332 RMS 0.000059595 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 40 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 1.89780 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.193640 -0.395007 0.301159 2 6 0 2.930129 -0.321473 -0.277613 3 6 0 2.209671 -1.507071 -0.465218 4 6 0 2.733162 -2.735078 -0.067159 5 6 0 4.000165 -2.785528 0.498739 6 6 0 4.733088 -1.618033 0.684557 7 6 0 2.349029 0.975883 -0.775069 8 8 0 3.143993 2.066367 -0.319965 9 6 0 2.304449 3.194557 -0.103944 10 6 0 1.022442 2.610938 0.470178 11 6 0 0.860282 1.327905 -0.391214 12 6 0 0.099520 0.331340 0.365161 13 8 0 0.977802 -1.383127 -1.023463 14 1 0 4.753938 0.516361 0.444702 15 1 0 2.143647 -3.629704 -0.208839 16 1 0 4.413193 -3.740545 0.794521 17 1 0 0.158664 3.263967 0.375156 18 1 0 1.160137 2.359451 1.521359 19 1 0 2.818187 3.869391 0.576875 20 1 0 0.337491 1.595150 -1.304662 21 1 0 5.720569 -1.658275 1.122994 22 1 0 2.106349 3.715752 -1.046746 23 1 0 0.635500 -0.172476 1.160986 24 6 0 -1.275560 0.139562 0.328017 25 6 0 -1.879909 -0.695741 1.310604 26 6 0 -2.114312 0.733480 -0.651718 27 6 0 -3.229369 -0.891436 1.335755 28 1 0 -1.249973 -1.168080 2.050588 29 6 0 -3.465704 0.522191 -0.650477 30 1 0 -1.684967 1.353757 -1.423440 31 6 0 -4.040880 -0.289079 0.352206 32 1 0 -3.699426 -1.512014 2.084056 33 1 0 -4.080515 0.973219 -1.411946 34 1 0 0.409337 -2.203008 -0.881533 35 17 0 -0.821100 -3.676457 -0.568211 36 1 0 2.366242 0.954582 -1.870783 37 8 0 -5.337713 -0.542484 0.440626 38 6 0 -6.247683 0.011565 -0.525625 39 1 0 -7.230729 -0.330520 -0.223034 40 1 0 -6.209084 1.099302 -0.505529 41 1 0 -6.013702 -0.359587 -1.522050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391706 0.000000 3 C 2.400033 1.399963 0.000000 4 C 2.782910 2.430756 1.393017 0.000000 5 C 2.406463 2.796295 2.401985 1.388553 0.000000 6 C 1.390608 2.420227 2.775235 2.410927 1.390953 7 C 2.537754 1.506078 2.506090 3.797358 4.300819 8 O 2.746983 2.397772 3.696419 4.825616 4.994416 9 C 4.076533 3.575486 4.716440 5.945227 6.245005 10 C 4.372730 3.577359 4.386625 5.638722 6.163562 11 C 3.815637 2.649079 3.140607 4.485591 5.250829 12 C 4.158545 2.975176 2.919250 4.065205 4.994771 13 O 3.615608 2.344138 1.358123 2.413209 3.663127 14 H 1.079412 2.133070 3.375726 3.862304 3.387265 15 H 3.863398 3.401129 2.139080 1.080721 2.158694 16 H 3.388840 3.878016 3.380956 2.139149 1.081729 17 H 5.447439 4.578483 5.260766 6.543105 7.167202 18 H 4.275285 3.681918 4.471912 5.563454 5.965091 19 H 4.489207 4.278554 5.510226 6.636341 6.759521 20 H 4.627016 3.383792 3.719341 5.101130 5.988136 21 H 2.145406 3.396365 3.856382 3.391249 2.149462 22 H 4.803329 4.191583 5.256113 6.554822 6.945625 23 H 3.667313 2.712395 2.627489 3.532061 4.311331 24 C 5.495329 4.274010 3.935411 4.948694 6.034780 25 C 6.164205 5.079269 4.531718 5.228533 6.292980 26 C 6.478559 5.167133 4.873570 5.989208 7.147992 27 C 7.511184 6.392748 5.762436 6.396793 7.520261 28 H 5.769841 4.859065 4.291076 4.775531 5.708617 29 C 7.772543 6.462003 6.030100 7.026806 8.246266 30 H 6.371063 5.041669 4.926533 6.170732 7.290348 31 C 8.235360 6.999478 6.420364 7.214321 8.420934 32 H 8.168654 7.137637 6.435545 6.892155 7.963589 33 H 8.559697 7.218869 6.827486 7.873126 9.114618 34 H 4.357589 3.203012 1.974550 2.519219 3.890825 35 Cl 6.055687 5.041040 3.728594 3.710799 5.017642 36 H 3.142946 2.117658 2.838990 4.123262 4.719403 37 O 9.533515 8.301923 7.662505 8.378803 9.603676 38 C 10.481894 9.187201 8.592831 9.402650 10.671993 39 H 11.436571 10.161009 9.516516 10.251114 11.518724 40 H 10.540417 9.251798 8.813072 9.739528 10.969467 41 H 10.368953 9.030072 8.370035 9.179723 10.499824 6 7 8 9 10 6 C 0.000000 7 C 3.813482 0.000000 8 O 4.136314 1.424164 0.000000 9 C 5.448031 2.318385 1.422783 0.000000 10 C 5.630191 2.446197 2.328488 1.521107 0.000000 11 C 4.983419 1.577223 2.401195 2.377505 1.553856 12 C 5.037065 2.603047 3.570508 3.644143 2.461581 13 O 4.132153 2.739871 4.133558 4.853936 4.264448 14 H 2.147930 2.735432 2.362024 3.670660 4.279248 15 H 3.398557 4.644807 5.784313 6.826962 6.376816 16 H 2.149299 5.382293 6.047577 7.304087 7.207200 17 H 6.697388 3.369873 3.290839 2.199715 1.087009 18 H 5.411709 2.932798 2.722509 2.156029 1.089581 19 H 5.812939 3.228042 2.039943 1.087586 2.195401 20 H 5.796793 2.170310 3.011333 2.805130 2.156628 21 H 1.081186 4.680674 4.753297 6.060134 6.381594 22 H 6.192449 2.763980 2.079756 1.095337 2.167146 23 H 4.371138 2.828996 3.673985 3.965141 2.893844 24 C 6.270576 3.879933 4.864659 4.726103 3.377681 25 C 6.706288 5.002827 5.960502 5.885934 4.479296 26 C 7.362210 4.471621 5.434742 5.087475 3.823968 27 C 8.022015 6.249879 7.218708 7.027887 5.576177 28 H 6.153496 5.053091 5.948790 6.025655 4.684287 29 C 8.578058 5.833737 6.795720 6.382390 5.075647 30 H 7.380150 4.103206 5.004430 4.587488 3.535019 31 C 8.880265 6.610735 7.590938 7.253067 5.836202 32 H 8.548516 7.137789 8.088047 7.936351 6.472973 33 H 9.422819 6.461011 7.387889 6.885708 5.680202 34 H 4.635694 3.725465 5.101104 5.773197 5.037569 35 Cl 6.054382 5.633540 6.983095 7.562766 6.633871 36 H 4.330135 1.096056 2.060582 2.853599 3.166925 37 O 10.131010 7.929020 8.906399 8.524357 7.099051 38 C 11.166802 8.654224 9.616032 9.134999 7.784799 39 H 12.067077 9.684173 10.648442 10.166611 8.789059 40 H 11.337167 8.563246 9.404770 8.776765 7.451981 41 H 11.042930 8.501573 9.549536 9.156123 7.893056 11 12 13 14 15 11 C 0.000000 12 C 1.464241 0.000000 13 O 2.786260 2.374669 0.000000 14 H 4.064224 4.658774 4.474681 0.000000 15 H 5.124273 4.494197 2.658931 4.942732 0.000000 16 H 6.302248 5.947468 4.545811 4.284826 2.483919 17 H 2.197254 2.933240 4.921647 5.354504 7.197493 18 H 2.193612 2.564164 4.529487 4.179901 6.311169 19 H 3.351081 4.466965 5.791118 3.873940 7.570257 20 H 1.085872 2.107641 3.059282 4.871249 5.635790 21 H 5.901905 6.010746 5.213139 2.474570 4.295892 22 H 2.772042 4.180321 5.222330 4.412510 7.393187 23 H 2.170482 1.083717 2.520846 4.236637 4.012898 24 C 2.547798 1.388886 3.036894 6.042388 5.117280 25 C 3.807883 2.422168 3.753250 6.799038 5.206328 26 C 3.044571 2.469172 3.765554 6.958602 6.112588 27 C 4.963178 3.676783 4.848501 8.155309 6.225205 28 H 4.079891 2.628699 3.802501 6.439189 4.762484 29 C 4.408009 3.711976 4.849135 8.292284 6.992718 30 H 2.746716 2.725586 3.839382 6.756529 6.400658 31 C 5.214278 4.186645 5.317573 8.832107 7.051448 32 H 5.914646 4.559007 5.616916 8.846533 6.624460 33 H 5.057585 4.587244 5.593734 9.038995 7.834192 34 H 3.593204 2.841330 1.007721 5.294283 2.344314 35 Cl 5.282236 4.216771 2.950028 7.048884 2.986814 36 H 2.143925 3.244366 2.847912 3.354788 4.881321 37 O 6.527286 5.507519 6.537276 10.147049 8.119328 38 C 7.230075 6.417378 7.375679 11.055859 9.152792 39 H 8.260940 7.383535 8.314365 12.033094 9.937995 40 H 7.073985 6.414542 7.621158 11.019556 9.603106 41 H 7.167850 6.435093 7.083598 10.980778 8.885974 16 17 18 19 20 16 H 0.000000 17 H 8.206100 0.000000 18 H 6.951303 1.770558 0.000000 19 H 7.778338 2.735012 2.433331 0.000000 20 H 7.034739 2.374599 3.040937 3.855673 0.000000 21 H 2.480520 7.464751 6.090841 6.267149 6.742093 22 H 8.019237 2.453445 3.054510 1.779456 2.773506 23 H 5.209259 3.557251 2.610702 4.630551 3.048398 24 C 6.901794 3.438187 3.504938 5.543675 2.717777 25 C 7.010015 4.550838 4.315147 6.591730 4.123671 26 C 8.044677 3.553063 4.253006 5.972682 2.679580 27 C 8.174295 5.446915 5.465388 7.733971 5.086983 28 H 6.345606 4.943113 4.304903 6.640623 4.627438 29 C 9.073916 4.658895 5.430543 7.224779 4.005432 30 H 8.249777 3.206684 4.216382 5.532456 2.040273 31 C 9.142188 5.500985 5.952496 8.024348 5.046351 32 H 8.511394 6.373005 6.238607 8.585476 6.118380 33 H 9.961483 5.139251 6.163631 7.741790 4.462856 34 H 4.604784 5.615151 5.210914 6.693545 3.822329 35 Cl 5.409156 7.072437 6.687584 8.455499 5.447433 36 H 5.773914 3.905240 3.864579 3.832936 2.201512 37 O 10.268058 6.686069 7.198004 9.273722 6.310582 38 C 11.378725 7.240912 8.036075 9.914047 6.817562 39 H 12.175574 8.239011 8.982510 10.920615 7.883913 40 H 11.745085 6.783038 7.746074 9.504558 6.613783 41 H 11.203460 7.404569 8.253452 10.014590 6.648752 21 22 23 24 25 21 H 0.000000 22 H 6.830119 0.000000 23 H 5.297826 4.706994 0.000000 24 C 7.267051 5.110423 2.107927 0.000000 25 C 7.663480 6.395985 2.573611 1.424235 0.000000 26 C 8.381852 5.183047 3.415862 1.419903 2.438919 27 C 8.985248 7.441261 3.935055 2.428139 1.363807 28 H 7.049054 6.686568 2.310330 2.162830 1.080509 29 C 9.606625 6.434565 4.536941 2.429112 2.800704 30 H 8.390389 4.482744 3.793838 2.170135 3.422491 31 C 9.887097 7.468879 4.747236 2.798448 2.398686 32 H 9.470022 8.416560 4.630119 3.418552 2.138965 33 H 10.460015 6.777325 5.493031 3.404442 3.878192 34 H 5.702986 6.159453 2.888961 3.128822 3.509696 35 Cl 7.051713 7.965156 4.170094 3.946106 3.679088 36 H 5.200118 2.893206 3.668427 4.331479 5.556491 37 O 11.135359 8.703959 6.027860 4.120553 3.568860 38 C 12.196121 9.153273 7.089198 5.046493 4.790560 39 H 13.088577 10.209400 7.988620 5.999056 5.578235 40 H 12.352042 8.734137 7.158423 5.094660 5.026159 41 H 12.098593 9.097776 7.172557 5.110957 5.022467 26 27 28 29 30 26 C 0.000000 27 C 2.798883 0.000000 28 H 3.415475 2.122623 0.000000 29 C 1.367810 2.449350 3.881010 0.000000 30 H 1.079183 3.878044 4.314830 2.111871 0.000000 31 C 2.401073 1.410232 3.383240 1.412218 3.376708 32 H 3.878052 1.079827 2.473708 3.416181 4.957138 33 H 2.121644 3.428009 4.958454 1.077614 2.425612 34 H 3.878735 4.458337 3.524446 4.743000 4.162974 35 Cl 4.596402 4.145020 3.651574 4.962796 5.175011 36 H 4.648696 6.708244 5.741068 5.973919 4.095333 37 O 3.634778 2.316925 4.437677 2.414220 4.518078 38 C 4.197834 3.659285 5.745045 2.831207 4.840034 39 H 5.243433 4.330743 6.452931 3.883972 5.918889 40 H 4.113679 4.028904 6.022254 2.807170 4.623305 41 H 4.142163 4.025223 6.009203 2.833631 4.656525 31 32 33 34 35 31 C 0.000000 32 H 2.147433 0.000000 33 H 2.169607 4.306233 0.000000 34 H 4.998967 5.114110 5.525263 0.000000 35 Cl 4.763243 4.472593 5.740658 1.945045 0.000000 36 H 6.894896 7.649652 6.463092 3.844278 5.770821 37 O 1.324314 2.514923 2.703687 6.126503 5.589216 38 C 2.393941 3.952891 2.531197 7.024736 6.561335 39 H 3.241567 4.380491 3.610692 7.893697 7.238632 40 H 2.713746 4.452337 2.316958 7.406087 7.200151 41 H 2.722101 4.437112 2.350682 6.712965 6.234947 36 37 38 39 40 36 H 0.000000 37 O 8.181366 0.000000 38 C 8.769176 1.438282 0.000000 39 H 9.821835 2.017147 1.083958 0.000000 40 H 8.684532 2.085655 1.088607 1.779874 0.000000 41 H 8.489531 2.083868 1.088743 1.780293 1.788811 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4001307 0.1586430 0.1215681 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1904.8699688257 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1904.7787564349 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53935 LenP2D= 109291. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.14D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000046 -0.000319 -0.002364 Rot= 1.000000 0.000069 -0.000017 -0.000037 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26982003. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2963. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 2968 1993. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2998. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2999 2909. Error on total polarization charges = 0.01956 SCF Done: E(RB3LYP) = -1383.68559635 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.63322827D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53935 LenP2D= 109291. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 39 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 42 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 120 vectors produced by pass 0 Test12= 7.35D-14 1.00D-09 XBig12= 1.39D-01 1.50D-01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 7.35D-14 1.00D-09 XBig12= 3.22D-02 4.41D-02. 120 vectors produced by pass 2 Test12= 7.35D-14 1.00D-09 XBig12= 4.06D-04 1.98D-03. 120 vectors produced by pass 3 Test12= 7.35D-14 1.00D-09 XBig12= 2.27D-06 1.73D-04. 120 vectors produced by pass 4 Test12= 7.35D-14 1.00D-09 XBig12= 6.34D-09 7.29D-06. 118 vectors produced by pass 5 Test12= 7.35D-14 1.00D-09 XBig12= 1.94D-11 3.00D-07. 45 vectors produced by pass 6 Test12= 7.35D-14 1.00D-09 XBig12= 4.41D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 763 with 126 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41842 -19.20258 -19.15670 -19.14444 -10.28831 Alpha occ. eigenvalues -- -10.26034 -10.24752 -10.23955 -10.23912 -10.22802 Alpha occ. eigenvalues -- -10.22178 -10.21827 -10.21582 -10.21206 -10.20712 Alpha occ. eigenvalues -- -10.20157 -10.19473 -10.18680 -10.17911 -10.17821 Alpha occ. eigenvalues -- -10.17469 -10.17249 -9.35127 -7.10763 -7.10686 Alpha occ. eigenvalues -- -7.10680 -1.11489 -1.06322 -1.05800 -0.90280 Alpha occ. eigenvalues -- -0.86256 -0.85051 -0.79964 -0.79355 -0.78997 Alpha occ. eigenvalues -- -0.75103 -0.74502 -0.72863 -0.71108 -0.68887 Alpha occ. eigenvalues -- -0.65496 -0.64018 -0.62813 -0.61196 -0.60855 Alpha occ. eigenvalues -- -0.57797 -0.56873 -0.54860 -0.54228 -0.52566 Alpha occ. eigenvalues -- -0.50838 -0.50043 -0.49705 -0.49406 -0.47806 Alpha occ. eigenvalues -- -0.47318 -0.46400 -0.46251 -0.45037 -0.44263 Alpha occ. eigenvalues -- -0.43453 -0.43195 -0.42162 -0.41903 -0.41514 Alpha occ. eigenvalues -- -0.40497 -0.39379 -0.38787 -0.37918 -0.37074 Alpha occ. eigenvalues -- -0.36717 -0.36180 -0.35564 -0.34826 -0.34296 Alpha occ. eigenvalues -- -0.33718 -0.29865 -0.28326 -0.27523 -0.26017 Alpha occ. eigenvalues -- -0.25694 -0.25130 -0.25019 -0.23352 Alpha virt. eigenvalues -- -0.12846 -0.04112 -0.02017 -0.00622 -0.00153 Alpha virt. eigenvalues -- 0.02985 0.04199 0.04562 0.05237 0.05901 Alpha virt. eigenvalues -- 0.06268 0.07185 0.07501 0.08625 0.09066 Alpha virt. eigenvalues -- 0.09266 0.09681 0.09860 0.10503 0.11071 Alpha virt. eigenvalues -- 0.11524 0.11961 0.12187 0.12447 0.12594 Alpha virt. eigenvalues -- 0.13470 0.13746 0.14255 0.14558 0.15242 Alpha virt. eigenvalues -- 0.15742 0.16651 0.17350 0.17530 0.18307 Alpha virt. eigenvalues -- 0.18885 0.19318 0.19584 0.19891 0.20552 Alpha virt. eigenvalues -- 0.21007 0.21379 0.21931 0.22008 0.22386 Alpha virt. eigenvalues -- 0.22787 0.23084 0.23680 0.24380 0.24541 Alpha virt. eigenvalues -- 0.25089 0.25492 0.25659 0.26980 0.27235 Alpha virt. eigenvalues -- 0.27958 0.28121 0.28832 0.29065 0.29968 Alpha virt. eigenvalues -- 0.30336 0.31037 0.31171 0.31654 0.32136 Alpha virt. eigenvalues -- 0.32489 0.32927 0.33365 0.33540 0.33844 Alpha virt. eigenvalues -- 0.34883 0.35075 0.35600 0.36071 0.36430 Alpha virt. eigenvalues -- 0.36571 0.36995 0.37267 0.37832 0.38028 Alpha virt. eigenvalues -- 0.38229 0.38769 0.39144 0.39663 0.39762 Alpha virt. eigenvalues -- 0.40563 0.40827 0.41008 0.41577 0.41744 Alpha virt. eigenvalues -- 0.41985 0.42347 0.42366 0.43279 0.43516 Alpha virt. eigenvalues -- 0.43781 0.43948 0.44108 0.44538 0.44683 Alpha virt. eigenvalues -- 0.45396 0.45846 0.46062 0.46426 0.46599 Alpha virt. eigenvalues -- 0.46816 0.47557 0.48187 0.48783 0.49174 Alpha virt. eigenvalues -- 0.49565 0.50058 0.50353 0.50587 0.51219 Alpha virt. eigenvalues -- 0.51635 0.51872 0.52464 0.52920 0.53418 Alpha virt. eigenvalues -- 0.54164 0.54661 0.56625 0.57370 0.58163 Alpha virt. eigenvalues -- 0.58664 0.58805 0.59557 0.60112 0.60756 Alpha virt. eigenvalues -- 0.61266 0.61616 0.61683 0.62354 0.63168 Alpha virt. eigenvalues -- 0.63580 0.63918 0.65180 0.65361 0.65914 Alpha virt. eigenvalues -- 0.66615 0.67027 0.67349 0.67657 0.68327 Alpha virt. eigenvalues -- 0.68668 0.69261 0.70324 0.70686 0.71523 Alpha virt. eigenvalues -- 0.71874 0.72401 0.72903 0.73233 0.74242 Alpha virt. eigenvalues -- 0.74439 0.75180 0.75596 0.76220 0.77193 Alpha virt. eigenvalues -- 0.77345 0.78237 0.78513 0.79516 0.79751 Alpha virt. eigenvalues -- 0.80562 0.81588 0.81657 0.82345 0.82714 Alpha virt. eigenvalues -- 0.83794 0.83962 0.84861 0.85313 0.85508 Alpha virt. eigenvalues -- 0.86677 0.86802 0.87743 0.88206 0.88735 Alpha virt. eigenvalues -- 0.88985 0.90336 0.91324 0.91410 0.92271 Alpha virt. eigenvalues -- 0.93037 0.93802 0.94221 0.94543 0.94804 Alpha virt. eigenvalues -- 0.95536 0.96015 0.96611 0.97330 0.97674 Alpha virt. eigenvalues -- 0.98203 0.98461 0.99112 0.99803 1.00310 Alpha virt. eigenvalues -- 1.00778 1.01381 1.02007 1.02512 1.03215 Alpha virt. eigenvalues -- 1.04049 1.04666 1.05012 1.05096 1.05744 Alpha virt. eigenvalues -- 1.06939 1.07100 1.07764 1.08892 1.09372 Alpha virt. eigenvalues -- 1.09876 1.10384 1.11959 1.12972 1.13331 Alpha virt. eigenvalues -- 1.13946 1.14237 1.15311 1.15504 1.16103 Alpha virt. eigenvalues -- 1.17158 1.17644 1.18062 1.18124 1.19306 Alpha virt. eigenvalues -- 1.20860 1.21217 1.21619 1.21997 1.22529 Alpha virt. eigenvalues -- 1.23122 1.23718 1.23901 1.24863 1.24972 Alpha virt. eigenvalues -- 1.25471 1.26715 1.27855 1.28603 1.29425 Alpha virt. eigenvalues -- 1.29800 1.29924 1.30118 1.31168 1.31554 Alpha virt. eigenvalues -- 1.32120 1.32913 1.33194 1.34315 1.34458 Alpha virt. eigenvalues -- 1.35168 1.35533 1.35758 1.36613 1.37203 Alpha virt. eigenvalues -- 1.37700 1.38355 1.38839 1.39694 1.39976 Alpha virt. eigenvalues -- 1.40492 1.41405 1.41588 1.41762 1.42187 Alpha virt. eigenvalues -- 1.43636 1.43737 1.44709 1.45319 1.45816 Alpha virt. eigenvalues -- 1.46880 1.47458 1.47932 1.47976 1.48678 Alpha virt. eigenvalues -- 1.49165 1.49914 1.50870 1.50990 1.51795 Alpha virt. eigenvalues -- 1.52818 1.53170 1.53354 1.54737 1.55178 Alpha virt. eigenvalues -- 1.55432 1.56166 1.57268 1.57678 1.58218 Alpha virt. eigenvalues -- 1.58674 1.59086 1.59683 1.60737 1.62007 Alpha virt. eigenvalues -- 1.62243 1.63650 1.64372 1.64777 1.66034 Alpha virt. eigenvalues -- 1.66661 1.67016 1.67135 1.67727 1.68710 Alpha virt. eigenvalues -- 1.70312 1.70423 1.71017 1.72335 1.73280 Alpha virt. eigenvalues -- 1.74378 1.75474 1.75877 1.76537 1.78325 Alpha virt. eigenvalues -- 1.79316 1.80114 1.81646 1.82131 1.83471 Alpha virt. eigenvalues -- 1.83828 1.84003 1.85159 1.86279 1.86712 Alpha virt. eigenvalues -- 1.88187 1.88897 1.89388 1.90675 1.91416 Alpha virt. eigenvalues -- 1.91739 1.91885 1.93012 1.94088 1.95712 Alpha virt. eigenvalues -- 1.95892 1.97075 1.97977 1.98337 1.99642 Alpha virt. eigenvalues -- 1.99792 2.00755 2.02265 2.02706 2.03090 Alpha virt. eigenvalues -- 2.04273 2.05822 2.06754 2.07320 2.08177 Alpha virt. eigenvalues -- 2.09983 2.10543 2.11852 2.13168 2.14172 Alpha virt. eigenvalues -- 2.15128 2.15746 2.16490 2.16751 2.16964 Alpha virt. eigenvalues -- 2.17449 2.17904 2.18388 2.19024 2.19765 Alpha virt. eigenvalues -- 2.20136 2.20621 2.22036 2.24186 2.24605 Alpha virt. eigenvalues -- 2.25403 2.25770 2.26224 2.28008 2.28262 Alpha virt. eigenvalues -- 2.28573 2.29687 2.31541 2.31582 2.32452 Alpha virt. eigenvalues -- 2.33688 2.34419 2.35626 2.36639 2.37435 Alpha virt. eigenvalues -- 2.38564 2.39442 2.40337 2.41403 2.42115 Alpha virt. eigenvalues -- 2.43419 2.44952 2.45891 2.48115 2.49285 Alpha virt. eigenvalues -- 2.49596 2.51536 2.51923 2.53335 2.54392 Alpha virt. eigenvalues -- 2.54799 2.56826 2.58033 2.59269 2.59639 Alpha virt. eigenvalues -- 2.61043 2.61761 2.63213 2.64122 2.64558 Alpha virt. eigenvalues -- 2.66186 2.67089 2.67391 2.67905 2.68432 Alpha virt. eigenvalues -- 2.69042 2.70191 2.70932 2.71965 2.72258 Alpha virt. eigenvalues -- 2.72940 2.73431 2.74408 2.74804 2.75089 Alpha virt. eigenvalues -- 2.76090 2.76477 2.76754 2.77304 2.78105 Alpha virt. eigenvalues -- 2.78852 2.79024 2.79708 2.80465 2.80928 Alpha virt. eigenvalues -- 2.81698 2.82590 2.83304 2.83678 2.84147 Alpha virt. eigenvalues -- 2.84990 2.85399 2.85837 2.86340 2.86752 Alpha virt. eigenvalues -- 2.87680 2.88209 2.88710 2.89717 2.90872 Alpha virt. eigenvalues -- 2.91189 2.92199 2.93292 2.94063 2.94735 Alpha virt. eigenvalues -- 2.95313 2.95549 2.96453 2.97165 2.97301 Alpha virt. eigenvalues -- 2.98105 2.98251 2.98893 2.99828 3.00371 Alpha virt. eigenvalues -- 3.01122 3.01605 3.02132 3.02852 3.03190 Alpha virt. eigenvalues -- 3.03334 3.03919 3.04393 3.04786 3.05226 Alpha virt. eigenvalues -- 3.05939 3.06745 3.06790 3.07611 3.07880 Alpha virt. eigenvalues -- 3.08529 3.08869 3.10503 3.11484 3.11813 Alpha virt. eigenvalues -- 3.12437 3.13042 3.13120 3.13867 3.14252 Alpha virt. eigenvalues -- 3.14470 3.15319 3.15849 3.16430 3.17136 Alpha virt. eigenvalues -- 3.18062 3.18809 3.18997 3.19693 3.20196 Alpha virt. eigenvalues -- 3.20612 3.21210 3.22092 3.22459 3.22687 Alpha virt. eigenvalues -- 3.23223 3.24338 3.25392 3.25622 3.26194 Alpha virt. eigenvalues -- 3.26560 3.27160 3.28025 3.28487 3.28751 Alpha virt. eigenvalues -- 3.29399 3.29916 3.30481 3.30911 3.31578 Alpha virt. eigenvalues -- 3.32102 3.33549 3.34143 3.34392 3.34962 Alpha virt. eigenvalues -- 3.36024 3.36485 3.37167 3.37673 3.38183 Alpha virt. eigenvalues -- 3.38685 3.38711 3.39718 3.40394 3.41307 Alpha virt. eigenvalues -- 3.41872 3.42491 3.43561 3.44147 3.44732 Alpha virt. eigenvalues -- 3.45109 3.45789 3.46381 3.46885 3.47218 Alpha virt. eigenvalues -- 3.48155 3.48688 3.49440 3.49470 3.50726 Alpha virt. eigenvalues -- 3.51035 3.51398 3.52338 3.52909 3.53529 Alpha virt. eigenvalues -- 3.54701 3.55640 3.55857 3.56488 3.57170 Alpha virt. eigenvalues -- 3.58139 3.58502 3.58909 3.60197 3.60470 Alpha virt. eigenvalues -- 3.61606 3.62616 3.63177 3.63675 3.64195 Alpha virt. eigenvalues -- 3.65644 3.66388 3.66935 3.67387 3.68344 Alpha virt. eigenvalues -- 3.68758 3.69391 3.69896 3.70658 3.71803 Alpha virt. eigenvalues -- 3.72909 3.73404 3.73895 3.74592 3.75122 Alpha virt. eigenvalues -- 3.76169 3.76834 3.77157 3.77694 3.78865 Alpha virt. eigenvalues -- 3.79271 3.80249 3.80382 3.80691 3.81050 Alpha virt. eigenvalues -- 3.81680 3.82768 3.83661 3.84300 3.84843 Alpha virt. eigenvalues -- 3.84987 3.85213 3.85901 3.87286 3.87916 Alpha virt. eigenvalues -- 3.88293 3.88468 3.89377 3.89983 3.91082 Alpha virt. eigenvalues -- 3.91745 3.91996 3.93445 3.94157 3.94731 Alpha virt. eigenvalues -- 3.94955 3.96035 3.96393 3.97158 3.97648 Alpha virt. eigenvalues -- 3.98379 3.99092 3.99946 4.00759 4.01812 Alpha virt. eigenvalues -- 4.03258 4.03788 4.04019 4.05107 4.05804 Alpha virt. eigenvalues -- 4.06863 4.07156 4.07636 4.07975 4.09061 Alpha virt. eigenvalues -- 4.09860 4.10187 4.10802 4.11243 4.11939 Alpha virt. eigenvalues -- 4.13060 4.14145 4.15035 4.15234 4.16705 Alpha virt. eigenvalues -- 4.17342 4.17775 4.18368 4.19132 4.19961 Alpha virt. eigenvalues -- 4.20576 4.20780 4.21067 4.22000 4.22832 Alpha virt. eigenvalues -- 4.23381 4.23601 4.23971 4.25236 4.25414 Alpha virt. eigenvalues -- 4.26173 4.26443 4.27299 4.28178 4.29365 Alpha virt. eigenvalues -- 4.29625 4.29927 4.30922 4.31503 4.32046 Alpha virt. eigenvalues -- 4.32815 4.34166 4.35163 4.35548 4.36813 Alpha virt. eigenvalues -- 4.37316 4.38709 4.39986 4.40356 4.42279 Alpha virt. eigenvalues -- 4.42758 4.43465 4.44944 4.46106 4.47645 Alpha virt. eigenvalues -- 4.48845 4.50196 4.50337 4.50997 4.51645 Alpha virt. eigenvalues -- 4.52406 4.52903 4.53917 4.54438 4.55724 Alpha virt. eigenvalues -- 4.56494 4.57538 4.59078 4.59890 4.61897 Alpha virt. eigenvalues -- 4.62875 4.64044 4.65096 4.66148 4.67290 Alpha virt. eigenvalues -- 4.67722 4.68427 4.68976 4.69347 4.70987 Alpha virt. eigenvalues -- 4.71542 4.71823 4.72692 4.73381 4.73641 Alpha virt. eigenvalues -- 4.74202 4.75942 4.76877 4.77627 4.77898 Alpha virt. eigenvalues -- 4.80227 4.80696 4.81632 4.82209 4.83595 Alpha virt. eigenvalues -- 4.85493 4.86347 4.88828 4.90271 4.90885 Alpha virt. eigenvalues -- 4.92107 4.93207 4.94656 4.95660 4.96176 Alpha virt. eigenvalues -- 4.96442 4.97652 4.98458 4.99781 5.00696 Alpha virt. eigenvalues -- 5.01633 5.02528 5.03070 5.05085 5.06830 Alpha virt. eigenvalues -- 5.08255 5.11034 5.11305 5.12793 5.13487 Alpha virt. eigenvalues -- 5.14334 5.15135 5.16594 5.17338 5.18962 Alpha virt. eigenvalues -- 5.20137 5.20529 5.22649 5.24097 5.24790 Alpha virt. eigenvalues -- 5.25131 5.26523 5.26907 5.29127 5.29892 Alpha virt. eigenvalues -- 5.30960 5.31818 5.32462 5.34039 5.34807 Alpha virt. eigenvalues -- 5.36125 5.37518 5.38515 5.38789 5.40736 Alpha virt. eigenvalues -- 5.41777 5.43332 5.44460 5.45860 5.47938 Alpha virt. eigenvalues -- 5.49795 5.51487 5.52832 5.54027 5.55159 Alpha virt. eigenvalues -- 5.55269 5.56373 5.56770 5.59436 5.60293 Alpha virt. eigenvalues -- 5.62159 5.63871 5.64960 5.67151 5.68212 Alpha virt. eigenvalues -- 5.70063 5.71350 5.73506 5.74248 5.76381 Alpha virt. eigenvalues -- 5.78821 5.80204 5.84981 5.86213 5.89525 Alpha virt. eigenvalues -- 5.91512 5.94135 5.96891 5.99920 6.04199 Alpha virt. eigenvalues -- 6.05729 6.09135 6.09685 6.17961 6.25688 Alpha virt. eigenvalues -- 6.27128 6.31725 6.37980 6.40118 6.43037 Alpha virt. eigenvalues -- 6.49356 6.57747 6.67060 6.71441 6.78939 Alpha virt. eigenvalues -- 6.81445 6.83652 6.85731 6.90619 6.90985 Alpha virt. eigenvalues -- 6.92696 6.94009 7.05677 7.16997 7.28606 Alpha virt. eigenvalues -- 7.34504 7.41506 7.46730 7.47578 7.58241 Alpha virt. eigenvalues -- 8.13288 8.13515 8.16800 8.19967 8.27225 Alpha virt. eigenvalues -- 10.78083 10.82660 10.98449 22.61541 22.79278 Alpha virt. eigenvalues -- 22.97992 23.07513 23.11084 23.13756 23.15962 Alpha virt. eigenvalues -- 23.20963 23.21795 23.25953 23.27473 23.28777 Alpha virt. eigenvalues -- 23.34327 23.40432 23.49049 23.55781 24.02029 Alpha virt. eigenvalues -- 24.05761 24.86064 44.25193 44.31620 44.45744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.379455 0.067831 0.194615 -0.256193 0.136954 0.303313 2 C 0.067831 6.168550 -0.230105 0.287375 -0.261912 0.138740 3 C 0.194615 -0.230105 5.671429 0.028955 0.263144 -0.248839 4 C -0.256193 0.287375 0.028955 5.504327 0.143470 0.162957 5 C 0.136954 -0.261912 0.263144 0.143470 5.237214 0.285294 6 C 0.303313 0.138740 -0.248839 0.162957 0.285294 5.152592 7 C -0.082065 0.190046 -0.043214 -0.007462 -0.001707 0.004485 8 O 0.034967 -0.132241 0.002735 -0.000346 0.000527 0.000127 9 C -0.003267 0.003157 0.001227 0.000084 -0.000028 0.000013 10 C 0.001247 -0.001498 0.003101 -0.000185 0.000069 -0.000103 11 C 0.030002 0.093191 -0.085677 0.012480 -0.002651 0.001368 12 C -0.008408 -0.049938 -0.013677 -0.007044 0.001440 -0.000481 13 O 0.005398 -0.153596 0.365658 -0.079574 0.011374 -0.002068 14 H 0.440857 -0.058794 0.014606 -0.006742 0.013524 -0.039234 15 H -0.011809 0.038504 -0.107453 0.452874 -0.073158 0.023519 16 H 0.008641 -0.003366 0.010433 -0.035566 0.425702 -0.036722 17 H -0.000174 -0.000347 0.000006 -0.000001 -0.000001 0.000003 18 H 0.001159 -0.002710 0.000579 -0.000064 0.000012 0.000008 19 H -0.000926 0.002655 -0.000008 0.000006 -0.000005 -0.000042 20 H -0.000683 0.002797 0.000364 0.000149 -0.000026 0.000052 21 H -0.044576 0.012946 -0.004359 0.011937 -0.040376 0.433968 22 H 0.000588 -0.003119 0.000272 -0.000014 0.000002 0.000022 23 H -0.003561 0.003869 -0.000360 0.006280 -0.001211 0.000972 24 C 0.001824 -0.018685 0.016807 -0.004111 0.001067 -0.000577 25 C -0.000151 0.002324 -0.000400 0.000790 -0.000135 0.000048 26 C -0.000188 -0.003695 0.005281 0.000333 0.000003 -0.000002 27 C 0.000027 -0.000728 0.000025 -0.000217 0.000042 -0.000010 28 H -0.000091 0.000270 0.000186 0.000779 -0.000090 0.000024 29 C 0.000007 -0.000094 -0.000258 -0.000041 0.000003 -0.000001 30 H -0.000010 -0.000194 0.000242 0.000005 0.000001 -0.000000 31 C -0.000003 0.000057 0.000131 0.000022 -0.000003 0.000001 32 H 0.000000 -0.000002 -0.000002 -0.000002 0.000000 -0.000000 33 H 0.000000 0.000001 -0.000004 -0.000000 0.000000 -0.000000 34 H 0.001028 0.008593 -0.028486 -0.012961 0.003844 -0.000719 35 Cl -0.000558 0.000764 -0.004520 -0.006735 -0.005815 0.000631 36 H -0.000435 -0.072644 0.009763 0.001231 -0.000356 0.001035 37 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 40 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.082065 0.034967 -0.003267 0.001247 0.030002 -0.008408 2 C 0.190046 -0.132241 0.003157 -0.001498 0.093191 -0.049938 3 C -0.043214 0.002735 0.001227 0.003101 -0.085677 -0.013677 4 C -0.007462 -0.000346 0.000084 -0.000185 0.012480 -0.007044 5 C -0.001707 0.000527 -0.000028 0.000069 -0.002651 0.001440 6 C 0.004485 0.000127 0.000013 -0.000103 0.001368 -0.000481 7 C 4.944895 0.331519 -0.033973 -0.040247 0.101718 0.043616 8 O 0.331519 8.035706 0.289050 -0.058851 -0.109263 0.025777 9 C -0.033973 0.289050 4.707873 0.295241 -0.074781 0.010921 10 C -0.040247 -0.058851 0.295241 4.985035 0.301625 -0.028806 11 C 0.101718 -0.109263 -0.074781 0.301625 5.477569 0.012103 12 C 0.043616 0.025777 0.010921 -0.028806 0.012103 5.452667 13 O 0.004534 -0.000025 0.000459 0.001326 0.028581 -0.013276 14 H -0.015295 0.025722 -0.000720 0.000187 0.002119 -0.000325 15 H -0.001438 0.000008 -0.000002 -0.000010 0.000763 0.000282 16 H 0.000251 0.000001 0.000000 0.000001 -0.000017 -0.000004 17 H 0.012619 0.004817 -0.019934 0.411275 -0.036199 -0.001091 18 H -0.000466 0.006684 -0.029174 0.414163 -0.054856 0.014506 19 H 0.005205 -0.038420 0.403940 -0.016319 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-0.044576 0.000588 -0.003561 0.001824 2 C 0.002655 0.002797 0.012946 -0.003119 0.003869 -0.018685 3 C -0.000008 0.000364 -0.004359 0.000272 -0.000360 0.016807 4 C 0.000006 0.000149 0.011937 -0.000014 0.006280 -0.004111 5 C -0.000005 -0.000026 -0.040376 0.000002 -0.001211 0.001067 6 C -0.000042 0.000052 0.433968 0.000022 0.000972 -0.000577 7 C 0.005205 -0.022881 -0.000340 -0.001331 -0.006181 0.012927 8 O -0.038420 0.002532 -0.000160 -0.039255 0.001767 -0.000435 9 C 0.403940 0.000684 0.000002 0.425032 0.000575 0.000916 10 C -0.016319 -0.031205 -0.000007 -0.060380 -0.002123 0.010133 11 C 0.011497 0.421743 -0.000020 -0.022971 -0.040787 -0.024902 12 C -0.001398 -0.010007 0.000017 0.005576 0.402198 0.221944 13 O 0.000007 -0.000098 0.000013 -0.000024 -0.014226 -0.002107 14 H -0.000628 -0.000040 -0.004290 0.000298 -0.000060 0.000056 15 H 0.000000 0.000003 -0.000003 0.000000 0.000206 -0.001362 16 H -0.000000 0.000000 -0.003883 0.000000 -0.000001 0.000010 17 H 0.001316 -0.008221 0.000000 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-0.020549 25 C 5.178290 0.031989 0.315635 0.427152 -0.106144 0.001443 26 C 0.031989 5.365362 -0.117878 0.009891 0.201496 0.409860 27 C 0.315635 -0.117878 5.176025 -0.032242 0.106395 0.001802 28 H 0.427152 0.009891 -0.032242 0.482303 -0.004512 -0.000274 29 C -0.106144 0.201496 0.106395 -0.004512 5.358544 -0.012017 30 H 0.001443 0.409860 0.001802 -0.000274 -0.012017 0.463101 31 C 0.075454 0.163111 0.273463 0.012208 0.157495 0.001034 32 H -0.031997 -0.006330 0.435867 -0.006537 0.017234 0.000058 33 H -0.000266 -0.026775 0.004010 0.000023 0.434359 -0.002552 34 H 0.001210 0.000982 0.000182 -0.000331 -0.000233 0.000167 35 Cl -0.034170 0.007822 0.030385 0.003929 0.000364 0.000172 36 H 0.000088 0.000510 -0.000006 0.000002 -0.000003 0.000122 37 O 0.001757 0.013678 -0.051238 -0.000135 -0.083687 -0.000074 38 C -0.000329 -0.005636 0.001546 0.000022 -0.007776 -0.000097 39 H 0.000107 0.000515 -0.001067 0.000000 -0.000973 0.000002 40 H -0.000531 -0.002696 0.003103 -0.000003 0.005114 -0.000031 41 H 0.000024 -0.001439 0.001158 -0.000001 0.003702 0.000010 31 32 33 34 35 36 1 C -0.000003 0.000000 0.000000 0.001028 -0.000558 -0.000435 2 C 0.000057 -0.000002 0.000001 0.008593 0.000764 -0.072644 3 C 0.000131 -0.000002 -0.000004 -0.028486 -0.004520 0.009763 4 C 0.000022 -0.000002 -0.000000 -0.012961 -0.006735 0.001231 5 C -0.000003 0.000000 0.000000 0.003844 -0.005815 -0.000356 6 C 0.000001 -0.000000 -0.000000 -0.000719 0.000631 0.001035 7 C -0.000066 0.000001 0.000002 -0.002901 0.001025 0.443930 8 O 0.000000 0.000000 -0.000000 -0.000001 -0.000000 -0.035317 9 C 0.000000 0.000000 -0.000000 -0.000023 0.000003 -0.000686 10 C 0.000025 -0.000002 -0.000002 0.000021 -0.000001 0.007071 11 C -0.000398 0.000020 0.000118 -0.002225 -0.000065 -0.091094 12 C -0.004243 -0.000449 -0.000556 0.002564 -0.012575 0.013176 13 O 0.000082 -0.000000 -0.000003 0.310893 -0.056666 0.002269 14 H -0.000000 0.000000 0.000000 0.000036 -0.000002 0.001596 15 H 0.000015 -0.000002 -0.000000 0.000406 0.040901 0.000083 16 H -0.000000 0.000000 0.000000 -0.000034 -0.000178 -0.000001 17 H -0.000026 0.000000 0.000005 0.000003 -0.000000 -0.000049 18 H 0.000020 -0.000001 -0.000001 -0.000000 0.000000 0.000512 19 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.001561 20 H 0.000042 -0.000000 -0.000001 -0.000212 0.000012 -0.006458 21 H 0.000000 -0.000000 -0.000000 -0.000007 0.000003 0.000011 22 H 0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.008445 23 H 0.000699 -0.000076 0.000000 -0.000653 -0.000534 0.000868 24 C -0.131374 0.012412 0.008494 -0.000014 0.017688 0.000400 25 C 0.075454 -0.031997 -0.000266 0.001210 -0.034170 0.000088 26 C 0.163111 -0.006330 -0.026775 0.000982 0.007822 0.000510 27 C 0.273463 0.435867 0.004010 0.000182 0.030385 -0.000006 28 H 0.012208 -0.006537 0.000023 -0.000331 0.003929 0.000002 29 C 0.157495 0.017234 0.434359 -0.000233 0.000364 -0.000003 30 H 0.001034 0.000058 -0.002552 0.000167 0.000172 0.000122 31 C 4.927163 -0.068916 -0.039439 0.000073 -0.006791 0.000004 32 H -0.068916 0.487089 -0.000008 0.000005 0.000643 0.000000 33 H -0.039439 -0.000008 0.472486 -0.000004 0.000005 -0.000000 34 H 0.000073 0.000005 -0.000004 0.388810 0.093074 0.000031 35 Cl -0.006791 0.000643 0.000005 0.093074 17.747046 0.000002 36 H 0.000004 0.000000 -0.000000 0.000031 0.000002 0.612583 37 O 0.403151 0.010654 -0.008065 -0.000000 -0.000026 0.000000 38 C -0.057413 -0.000429 0.003467 -0.000000 -0.000023 0.000000 39 H 0.003306 -0.000217 -0.000521 -0.000000 0.000000 0.000000 40 H -0.008934 0.000178 0.001736 0.000000 0.000001 0.000000 41 H -0.007124 0.000117 0.001038 -0.000000 0.000001 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 4 C 0.000000 0.000000 0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000002 -0.000000 -0.000000 0.000001 12 C 0.000087 0.000059 -0.000001 0.000003 -0.000006 13 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H 0.000000 0.000001 0.000000 0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.001948 0.000881 -0.000074 0.000442 0.000069 25 C 0.001757 -0.000329 0.000107 -0.000531 0.000024 26 C 0.013678 -0.005636 0.000515 -0.002696 -0.001439 27 C -0.051238 0.001546 -0.001067 0.003103 0.001158 28 H -0.000135 0.000022 0.000000 -0.000003 -0.000001 29 C -0.083687 -0.007776 -0.000973 0.005114 0.003702 30 H -0.000074 -0.000097 0.000002 -0.000031 0.000010 31 C 0.403151 -0.057413 0.003306 -0.008934 -0.007124 32 H 0.010654 -0.000429 -0.000217 0.000178 0.000117 33 H -0.008065 0.003467 -0.000521 0.001736 0.001038 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000026 -0.000023 0.000000 0.000001 0.000001 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.824047 0.232598 -0.027344 -0.037502 -0.036887 38 C 0.232598 4.762690 0.404214 0.408712 0.410466 39 H -0.027344 0.404214 0.519208 -0.019046 -0.018807 40 H -0.037502 0.408712 -0.019046 0.545390 -0.032880 41 H -0.036887 0.410466 -0.018807 -0.032880 0.541396 Mulliken charges: 1 1 C -0.194816 2 C -0.028001 3 C 0.177800 4 C -0.196797 5 C -0.136212 6 C -0.180375 7 C 0.164369 8 O -0.347855 9 C 0.022794 10 C -0.186292 11 C 0.068542 12 C 0.105358 13 O -0.375267 14 H 0.142837 15 H 0.109093 16 H 0.149240 17 H 0.105821 18 H 0.102147 19 H 0.100935 20 H 0.085339 21 H 0.145136 22 H 0.084514 23 H 0.183680 24 C 0.004441 25 C -0.074174 26 C -0.153886 27 C -0.187854 28 H 0.147161 29 C -0.156924 30 H 0.158187 31 C 0.307174 32 H 0.150691 33 H 0.152452 34 H 0.236884 35 Cl -0.815809 36 H 0.104879 37 O -0.239061 38 C -0.152954 39 H 0.140699 40 H 0.136944 41 H 0.139161 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.051979 2 C -0.028001 3 C 0.177800 4 C -0.087703 5 C 0.013027 6 C -0.035239 7 C 0.269248 8 O -0.347855 9 C 0.208243 10 C 0.021675 11 C 0.153881 12 C 0.289037 13 O -0.138383 24 C 0.004441 25 C 0.072987 26 C 0.004301 27 C -0.037163 29 C -0.004472 31 C 0.307174 35 Cl -0.815809 37 O -0.239061 38 C 0.263851 APT charges: 1 1 C -0.777370 2 C -0.241637 3 C -0.283172 4 C -0.461398 5 C -0.696459 6 C -0.771105 7 C -0.311906 8 O -0.245321 9 C -1.011245 10 C -0.589414 11 C -0.151775 12 C -0.028041 13 O -0.496208 14 H 0.677067 15 H 0.405917 16 H 1.058018 17 H 0.378774 18 H 0.271278 19 H 0.747551 20 H 0.288913 21 H 1.151052 22 H 0.458248 23 H 0.350298 24 C -0.332005 25 C -0.588517 26 C -0.623080 27 C -0.545160 28 H 0.327514 29 C -0.431232 30 H 0.329825 31 C -0.015706 32 H 0.804221 33 H 0.785430 34 H 0.260749 35 Cl -0.717895 36 H 0.420600 37 O 0.292348 38 C -1.350684 39 H 1.205362 40 H 0.278772 41 H 0.177392 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.100304 2 C -0.241637 3 C -0.283172 4 C -0.055481 5 C 0.361559 6 C 0.379947 7 C 0.108694 8 O -0.245321 9 C 0.194554 10 C 0.060638 11 C 0.137138 12 C 0.322258 13 O -0.235458 24 C -0.332005 25 C -0.261002 26 C -0.293255 27 C 0.259061 29 C 0.354199 31 C -0.015706 35 Cl -0.717895 37 O 0.292348 38 C 0.310842 Electronic spatial extent (au): = 8741.3937 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.7079 Y= 15.8137 Z= 2.1280 Tot= 17.3088 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.1050 YY= -171.7569 ZZ= -133.6435 XY= -14.8839 XZ= 8.8512 YZ= -13.1177 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 37.0635 YY= -37.5884 ZZ= 0.5250 XY= -14.8839 XZ= 8.8512 YZ= -13.1177 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -330.7955 YYY= 381.6662 ZZZ= 15.8229 XYY= 51.0694 XXY= 72.0332 XXZ= -20.3218 XZZ= -26.8921 YZZ= 70.3496 YYZ= 38.4152 XYZ= 13.1469 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6146.9793 YYYY= -3767.8548 ZZZZ= -544.4850 XXXY= -148.4751 XXXZ= 394.2519 YYYX= -146.2251 YYYZ= -121.2109 ZZZX= -19.1009 ZZZY= -29.1106 XXYY= -1855.6440 XXZZ= -1395.8567 YYZZ= -647.8720 XXYZ= -59.9929 YYXZ= 4.1165 ZZXY= 34.1418 N-N= 1.904778756435D+03 E-N=-7.055223736840D+03 KE= 1.378342372676D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 590.741 20.124 364.235 20.532 -29.161 286.391 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53935 LenP2D= 109291. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073759 0.000025060 0.000057516 2 6 -0.000002970 0.000004338 -0.000007039 3 6 0.000001903 -0.000011730 -0.000030430 4 6 0.000013270 0.000003727 0.000013779 5 6 -0.000052986 0.000028444 0.000074804 6 6 -0.000062707 0.000043772 0.000112607 7 6 -0.000016729 -0.000011864 -0.000081734 8 8 -0.000049321 -0.000009944 -0.000186558 9 6 0.000033532 0.000007612 -0.000082634 10 6 0.000090391 -0.000004593 0.000032078 11 6 0.000007939 0.000035226 -0.000002558 12 6 0.000006253 0.000011458 0.000004372 13 8 0.000043079 -0.000031184 -0.000088537 14 1 -0.000082000 0.000037415 0.000079599 15 1 0.000022235 -0.000007596 -0.000013731 16 1 -0.000042518 0.000039921 0.000113820 17 1 0.000115709 -0.000019924 0.000123058 18 1 0.000173622 -0.000033580 -0.000040788 19 1 0.000085043 -0.000024510 -0.000139447 20 1 -0.000013108 0.000065679 0.000040511 21 1 -0.000107860 0.000059915 0.000166177 22 1 -0.000045336 -0.000001965 -0.000027257 23 1 0.000002504 -0.000008526 -0.000043108 24 6 -0.000011611 0.000016015 0.000004597 25 6 0.000023903 -0.000033899 -0.000041133 26 6 -0.000007436 0.000061300 0.000043466 27 6 0.000013168 -0.000058510 -0.000039903 28 1 0.000024796 -0.000067801 -0.000073337 29 6 -0.000022665 0.000040020 0.000048880 30 1 -0.000034852 0.000103907 0.000085904 31 6 0.000013781 -0.000015121 -0.000004222 32 1 0.000038270 -0.000098761 -0.000080329 33 1 -0.000020034 0.000077860 0.000081822 34 1 0.000024744 -0.000024020 -0.000095687 35 17 0.000004109 -0.000018155 -0.000067509 36 1 -0.000088885 -0.000090908 -0.000028115 37 8 0.000015663 -0.000037691 -0.000018909 38 6 -0.000006128 -0.000010535 0.000012999 39 1 0.000016206 -0.000056824 -0.000003403 40 1 -0.000032810 -0.000036600 0.000082629 41 1 0.000003598 0.000052571 0.000017750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186558 RMS 0.000058277 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 40 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 1.99776 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.188891 -0.392605 0.306277 2 6 0 2.928215 -0.321362 -0.278696 3 6 0 2.209625 -1.507917 -0.467978 4 6 0 2.732800 -2.734871 -0.066319 5 6 0 3.997152 -2.783134 0.505739 6 6 0 4.727788 -1.614595 0.693908 7 6 0 2.346774 0.974085 -0.780664 8 8 0 3.144861 2.066172 -0.335023 9 6 0 2.307183 3.194193 -0.110862 10 6 0 1.029485 2.610129 0.472161 11 6 0 0.860254 1.329545 -0.391251 12 6 0 0.099199 0.333098 0.364748 13 8 0 0.980036 -1.385382 -1.031173 14 1 0 4.747334 0.519673 0.451280 15 1 0 2.145095 -3.630406 -0.209787 16 1 0 4.409906 -3.737352 0.804486 17 1 0 0.165474 3.263946 0.385349 18 1 0 1.175230 2.355858 1.521539 19 1 0 2.826255 3.867995 0.566929 20 1 0 0.335581 1.600884 -1.302420 21 1 0 5.713056 -1.653221 1.137408 22 1 0 2.101957 3.716819 -1.051305 23 1 0 0.636191 -0.173781 1.157942 24 6 0 -1.275449 0.140976 0.328094 25 6 0 -1.878499 -0.699167 1.307613 26 6 0 -2.115615 0.738685 -0.648400 27 6 0 -3.227618 -0.896444 1.332629 28 1 0 -1.247574 -1.174188 2.045009 29 6 0 -3.466671 0.526117 -0.647144 30 1 0 -1.687437 1.363125 -1.417380 31 6 0 -4.040342 -0.290626 0.352102 32 1 0 -3.696622 -1.521004 2.078250 33 1 0 -4.082544 0.980166 -1.405930 34 1 0 0.411500 -2.204929 -0.889475 35 17 0 -0.820705 -3.678023 -0.573966 36 1 0 2.358742 0.946710 -1.876209 37 8 0 -5.336588 -0.546237 0.439785 38 6 0 -6.247925 0.010290 -0.523874 39 1 0 -7.230115 -0.335546 -0.222836 40 1 0 -6.211805 1.097973 -0.498569 41 1 0 -6.013074 -0.355652 -1.521988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391608 0.000000 3 C 2.400185 1.400040 0.000000 4 C 2.783027 2.430703 1.393003 0.000000 5 C 2.406486 2.796120 2.401990 1.388584 0.000000 6 C 1.390657 2.420098 2.775339 2.411005 1.390942 7 C 2.538243 1.506064 2.505378 3.796796 4.300613 8 O 2.747153 2.398005 3.696817 4.826180 4.994902 9 C 4.071849 3.573931 4.716661 5.944488 6.242166 10 C 4.361855 3.572479 4.385761 5.635625 6.155929 11 C 3.812108 2.648514 3.142909 4.486813 5.249652 12 C 4.153992 2.974167 2.921757 4.066215 4.992476 13 O 3.615402 2.343877 1.357973 2.413347 3.663167 14 H 1.079415 2.132932 3.375815 3.862424 3.387369 15 H 3.863519 3.401146 2.139108 1.080723 2.158695 16 H 3.388863 3.877844 3.380943 2.139147 1.081734 17 H 5.437325 4.574727 5.260931 6.540716 7.159847 18 H 4.255945 3.671690 4.467315 5.555433 5.950153 19 H 4.480784 4.275065 5.509237 6.633820 6.753684 20 H 4.627084 3.385970 3.724645 5.106210 5.991340 21 H 2.145462 3.396253 3.856476 3.391291 2.149427 22 H 4.804757 4.193630 5.258301 6.556864 6.947340 23 H 3.659904 2.709074 2.626638 3.528989 4.304666 24 C 5.490373 4.272322 3.936790 4.948951 6.031774 25 C 6.157100 5.075787 4.529852 5.224544 6.285634 26 C 6.475957 5.167262 4.877240 5.992623 7.148507 27 C 7.504123 6.389160 5.760182 6.392453 7.512699 28 H 5.761008 4.854290 4.287038 4.768313 5.697825 29 C 7.769215 6.461311 6.032390 7.028858 8.245540 30 H 6.370621 5.043644 4.932680 6.177170 7.294134 31 C 8.229993 6.997117 6.420001 7.212826 8.416502 32 H 8.160545 7.133218 6.431734 6.885500 7.953611 33 H 8.557616 7.219097 6.830937 7.876863 9.115831 34 H 4.356951 3.202300 1.974015 2.519297 3.890738 35 Cl 6.055151 5.040710 3.728738 3.711420 5.017802 36 H 3.147452 2.117629 2.833822 4.119425 4.719089 37 O 9.527654 8.299022 7.661213 8.376233 9.598269 38 C 10.477528 9.185404 8.592917 9.402057 10.668876 39 H 11.431401 10.158494 9.515421 10.248948 11.514036 40 H 10.537746 9.252179 8.815445 9.740816 10.967881 41 H 10.364556 9.027381 8.369673 9.179868 10.498046 6 7 8 9 10 6 C 0.000000 7 C 3.813772 0.000000 8 O 4.136714 1.424146 0.000000 9 C 5.443476 2.319285 1.422809 0.000000 10 C 5.619156 2.445703 2.328573 1.521038 0.000000 11 C 4.980296 1.577256 2.401085 2.376791 1.553710 12 C 5.032464 2.602773 3.573413 3.645170 2.462081 13 O 4.132080 2.738213 4.133318 4.856007 4.269259 14 H 2.148104 2.736213 2.361747 3.663796 4.265307 15 H 3.398597 4.644126 5.784999 6.827240 6.376042 16 H 2.149273 5.382086 6.048116 7.301070 7.199180 17 H 6.686559 3.370626 3.290949 2.199546 1.086981 18 H 5.391673 2.929497 2.722166 2.156121 1.089537 19 H 5.804372 3.228099 2.039998 1.087586 2.195356 20 H 5.797941 2.170255 3.007392 2.801011 2.156205 21 H 1.081174 4.681195 4.753689 6.054385 6.368245 22 H 6.193927 2.766907 2.079747 1.095304 2.167004 23 H 4.362618 2.828760 3.679641 3.968038 2.893982 24 C 6.265357 3.878648 4.866749 4.727586 3.380857 25 C 6.697587 5.001361 5.964855 5.889844 4.483949 26 C 7.360155 4.470550 5.434430 5.087200 3.827481 27 C 8.013251 6.248099 7.222648 7.032140 5.582060 28 H 6.142018 5.051618 5.954660 6.030492 4.688274 29 C 8.574977 5.832208 6.795701 6.383073 5.080490 30 H 7.381021 4.102636 5.001687 4.584407 3.536531 31 C 8.874110 6.608926 7.593009 7.255989 5.842255 32 H 8.537907 7.135930 8.093059 7.941723 6.479342 33 H 9.421467 6.459653 7.386584 6.885326 5.684790 34 H 4.635293 3.723339 5.101076 5.774978 5.041899 35 Cl 6.054008 5.631852 6.984167 7.564754 6.637654 36 H 4.333378 1.095952 2.060688 2.858373 3.169974 37 O 10.124112 7.926849 8.908423 8.527677 7.105673 38 C 11.161967 8.652380 9.617002 9.137706 7.791787 39 H 12.061005 9.682103 10.649928 10.170135 8.796649 40 H 11.333787 8.564123 9.408047 8.781663 7.460913 41 H 11.039079 8.497342 9.546827 9.155291 7.897476 11 12 13 14 15 11 C 0.000000 12 C 1.464119 0.000000 13 O 2.791895 2.382780 0.000000 14 H 4.058958 4.652683 4.474308 0.000000 15 H 5.126876 4.497237 2.659355 4.942855 0.000000 16 H 6.301052 5.945092 4.545922 4.284959 2.483859 17 H 2.197210 2.931669 4.928112 5.341237 7.197581 18 H 2.193466 2.566625 4.533356 4.156556 6.306622 19 H 3.350670 4.469139 5.793135 3.862017 7.569232 20 H 1.085881 2.107749 3.067031 4.869091 5.642214 21 H 5.897743 6.004819 5.213056 2.474845 4.295875 22 H 2.770663 4.179212 5.224133 4.413335 7.395386 23 H 2.170298 1.083718 2.525556 4.228681 4.011948 24 C 2.547819 1.388492 3.043779 6.035934 5.119839 25 C 3.808225 2.421953 3.756599 6.791211 5.204226 26 C 3.044837 2.469082 3.773756 6.953943 6.118413 27 C 4.963616 3.676449 4.850874 8.147516 6.222511 28 H 4.080071 2.628495 3.803912 6.430246 4.756817 29 C 4.408317 3.711686 4.855359 8.287126 6.997134 30 H 2.746780 2.725620 3.849527 6.753486 6.409519 31 C 5.214726 4.186286 5.321291 8.825513 7.051913 32 H 5.915166 4.558733 5.617655 8.838088 6.618939 33 H 5.057953 4.587043 5.600534 9.034823 7.840383 34 H 3.597515 2.848190 1.007457 5.293443 2.345061 35 Cl 5.285333 4.220960 2.950917 7.048038 2.988455 36 H 2.144092 3.240979 2.837881 3.362282 4.875715 37 O 6.527636 5.506963 6.539696 10.140108 8.118474 38 C 7.230783 6.417151 7.378934 11.050163 9.154021 39 H 8.261657 7.383169 8.316379 12.026850 9.937345 40 H 7.076663 6.415537 7.627142 11.015415 9.606182 41 H 7.166666 6.433819 7.085538 10.974806 8.888285 16 17 18 19 20 16 H 0.000000 17 H 8.198112 0.000000 18 H 6.935740 1.770638 0.000000 19 H 7.772109 2.734520 2.433870 0.000000 20 H 7.038177 2.375558 3.041339 3.851975 0.000000 21 H 2.480452 7.451160 6.067300 6.256427 6.742344 22 H 8.020926 2.453372 3.054598 1.779366 2.767729 23 H 5.202392 3.554777 2.611865 4.634827 3.048473 24 C 6.898669 3.439837 3.512241 5.547223 2.717595 25 C 7.001981 4.553533 4.324835 6.598658 4.123671 26 C 8.045384 3.556535 4.260697 5.974251 2.679457 27 C 8.165872 5.451537 5.477063 7.741805 5.086897 28 H 6.333702 4.944513 4.313377 6.648640 4.627384 29 C 9.073304 4.664143 5.440440 7.227935 4.005201 30 H 8.254038 3.208774 4.221093 5.530395 2.040183 31 C 9.137355 5.506812 5.964365 8.030593 5.046182 32 H 8.500027 6.377887 6.250994 8.594959 6.118315 33 H 9.963062 5.144899 6.173069 7.743592 4.462715 34 H 4.604896 5.620880 5.215079 6.695711 3.828903 35 Cl 5.409523 7.076989 6.691982 8.458389 5.452935 36 H 5.773546 3.910838 3.864077 3.836847 2.202353 37 O 10.262084 6.692769 7.210834 9.280820 6.310223 38 C 11.375355 7.248768 8.049138 9.920305 6.817526 39 H 12.170364 8.247483 8.996462 10.928132 7.883846 40 H 11.743043 6.792822 7.760889 9.512877 6.615690 41 H 11.202093 7.410390 8.263598 10.016811 6.646929 21 22 23 24 25 21 H 0.000000 22 H 6.831386 0.000000 23 H 5.288073 4.708080 0.000000 24 C 7.260394 5.108450 2.107626 0.000000 25 C 7.653162 6.396050 2.573344 1.424419 0.000000 26 C 8.378449 5.178757 3.415831 1.420096 2.439186 27 C 8.974769 7.441082 3.934690 2.428229 1.363696 28 H 7.035878 6.687935 2.310038 2.162922 1.080492 29 C 9.602163 6.430673 4.536703 2.429172 2.800837 30 H 8.390028 4.475868 3.793891 2.170267 3.422738 31 C 9.879380 7.467061 4.746893 2.798480 2.398640 32 H 9.457521 8.417388 4.629822 3.418670 2.138894 33 H 10.457393 6.772228 5.492858 3.404535 3.878310 34 H 5.702555 6.160433 2.892743 3.135529 3.512636 35 Cl 7.051146 7.965770 4.171542 3.950349 3.678703 36 H 5.205089 2.901708 3.664527 4.326142 5.549761 37 O 11.126847 8.702239 6.027319 4.120387 3.568598 38 C 12.189839 9.150796 7.088966 5.046627 4.790569 39 H 13.080987 10.207625 7.988210 5.999054 5.578018 40 H 12.346975 8.733986 7.159360 5.095766 5.026882 41 H 12.093726 9.091771 7.171320 5.110238 5.021888 26 27 28 29 30 26 C 0.000000 27 C 2.799048 0.000000 28 H 3.415703 2.122546 0.000000 29 C 1.367677 2.449556 3.881123 0.000000 30 H 1.079162 3.878190 4.315040 2.111758 0.000000 31 C 2.401054 1.410308 3.383219 1.412324 3.376703 32 H 3.878195 1.079811 2.473706 3.416336 4.957262 33 H 2.121550 3.428157 4.958555 1.077597 2.425556 34 H 3.887067 4.460164 3.525074 4.749479 4.173156 35 Cl 4.603221 4.143130 3.648347 4.968026 5.184182 36 H 4.644422 6.700842 5.734080 5.968496 4.093347 37 O 3.634535 2.316802 4.437466 2.414114 4.517857 38 C 4.197863 3.659374 5.745054 2.831368 4.840099 39 H 5.243396 4.330596 6.452692 3.884072 5.918927 40 H 4.114646 4.029436 6.022964 2.807998 4.624330 41 H 4.141367 4.024929 6.008615 2.833202 4.655779 31 32 33 34 35 31 C 0.000000 32 H 2.147454 0.000000 33 H 2.169647 4.306308 0.000000 34 H 5.002497 5.113885 5.532449 0.000000 35 Cl 4.764255 4.467425 5.747216 1.946248 0.000000 36 H 6.888008 7.641649 6.458517 3.833826 5.761326 37 O 1.324115 2.514801 2.703553 6.128516 5.588289 38 C 2.394014 3.952853 2.531315 7.027716 6.562079 39 H 3.241485 4.380169 3.610820 7.895143 7.237126 40 H 2.714240 4.452547 2.317528 7.411487 7.202762 41 H 2.721785 4.436858 2.350495 6.715286 6.236794 36 37 38 39 40 36 H 0.000000 37 O 8.173789 0.000000 38 C 8.762443 1.438365 0.000000 39 H 9.814480 2.017152 1.083940 0.000000 40 H 8.681881 2.085651 1.088577 1.779877 0.000000 41 H 8.479914 2.083868 1.088714 1.780277 1.788828 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3997551 0.1586842 0.1216000 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1904.7510954980 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1904.6598917319 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53934 LenP2D= 109292. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.14D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000045 -0.000346 -0.002447 Rot= 1.000000 0.000070 -0.000014 -0.000043 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26892108. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 2984. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2963 1990. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 2984. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2963 1990. Error on total polarization charges = 0.01956 SCF Done: E(RB3LYP) = -1383.68565888 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.63673205D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41834 -19.20282 -19.15631 -19.14437 -10.28857 Alpha occ. eigenvalues -- -10.26017 -10.24749 -10.23965 -10.23897 -10.22802 Alpha occ. eigenvalues -- -10.22196 -10.21843 -10.21600 -10.21209 -10.20728 Alpha occ. eigenvalues -- -10.20170 -10.19476 -10.18664 -10.17904 -10.17812 Alpha occ. eigenvalues -- -10.17458 -10.17239 -9.35119 -7.10754 -7.10677 Alpha occ. eigenvalues -- -7.10671 -1.11514 -1.06301 -1.05788 -0.90293 Alpha occ. eigenvalues -- -0.86247 -0.85055 -0.79976 -0.79372 -0.78991 Alpha occ. eigenvalues -- -0.75113 -0.74493 -0.72864 -0.71096 -0.68893 Alpha occ. eigenvalues -- -0.65506 -0.64013 -0.62816 -0.61188 -0.60854 Alpha occ. eigenvalues -- -0.57796 -0.56882 -0.54846 -0.54240 -0.52574 Alpha occ. eigenvalues -- -0.50844 -0.50058 -0.49704 -0.49406 -0.47812 Alpha occ. eigenvalues -- -0.47318 -0.46413 -0.46214 -0.45028 -0.44264 Alpha occ. eigenvalues -- -0.43443 -0.43206 -0.42169 -0.41908 -0.41517 Alpha occ. eigenvalues -- -0.40484 -0.39384 -0.38783 -0.37924 -0.37081 Alpha occ. eigenvalues -- -0.36723 -0.36182 -0.35570 -0.34816 -0.34287 Alpha occ. eigenvalues -- -0.33714 -0.29881 -0.28326 -0.27529 -0.26010 Alpha occ. eigenvalues -- -0.25686 -0.25122 -0.25012 -0.23337 Alpha virt. eigenvalues -- -0.12878 -0.04121 -0.02004 -0.00624 -0.00160 Alpha virt. eigenvalues -- 0.02986 0.04197 0.04560 0.05233 0.05897 Alpha virt. eigenvalues -- 0.06276 0.07186 0.07500 0.08626 0.09064 Alpha virt. eigenvalues -- 0.09262 0.09678 0.09856 0.10502 0.11066 Alpha virt. eigenvalues -- 0.11522 0.11959 0.12181 0.12439 0.12607 Alpha virt. eigenvalues -- 0.13483 0.13748 0.14257 0.14552 0.15245 Alpha virt. eigenvalues -- 0.15740 0.16643 0.17347 0.17534 0.18315 Alpha virt. eigenvalues -- 0.18882 0.19328 0.19585 0.19893 0.20548 Alpha virt. eigenvalues -- 0.21015 0.21381 0.21929 0.22006 0.22384 Alpha virt. eigenvalues -- 0.22795 0.23083 0.23680 0.24371 0.24546 Alpha virt. eigenvalues -- 0.25088 0.25493 0.25660 0.26972 0.27245 Alpha virt. eigenvalues -- 0.27957 0.28116 0.28829 0.29061 0.29965 Alpha virt. eigenvalues -- 0.30340 0.31035 0.31179 0.31648 0.32121 Alpha virt. eigenvalues -- 0.32487 0.32933 0.33374 0.33553 0.33834 Alpha virt. eigenvalues -- 0.34881 0.35089 0.35596 0.36080 0.36414 Alpha virt. eigenvalues -- 0.36589 0.37011 0.37279 0.37833 0.38020 Alpha virt. eigenvalues -- 0.38243 0.38763 0.39140 0.39667 0.39764 Alpha virt. eigenvalues -- 0.40553 0.40813 0.41003 0.41576 0.41752 Alpha virt. eigenvalues -- 0.41987 0.42339 0.42374 0.43284 0.43511 Alpha virt. eigenvalues -- 0.43768 0.43942 0.44118 0.44532 0.44681 Alpha virt. eigenvalues -- 0.45393 0.45843 0.46059 0.46423 0.46597 Alpha virt. eigenvalues -- 0.46816 0.47569 0.48217 0.48779 0.49165 Alpha virt. eigenvalues -- 0.49563 0.50059 0.50367 0.50578 0.51220 Alpha virt. eigenvalues -- 0.51642 0.51853 0.52459 0.52938 0.53424 Alpha virt. eigenvalues -- 0.54139 0.54650 0.56603 0.57364 0.58163 Alpha virt. eigenvalues -- 0.58658 0.58786 0.59550 0.60098 0.60750 Alpha virt. eigenvalues -- 0.61256 0.61608 0.61659 0.62356 0.63160 Alpha virt. eigenvalues -- 0.63565 0.63905 0.65194 0.65340 0.65924 Alpha virt. eigenvalues -- 0.66624 0.67010 0.67323 0.67657 0.68312 Alpha virt. eigenvalues -- 0.68677 0.69238 0.70308 0.70637 0.71517 Alpha virt. eigenvalues -- 0.71872 0.72393 0.72869 0.73246 0.74214 Alpha virt. eigenvalues -- 0.74429 0.75245 0.75606 0.76203 0.77210 Alpha virt. eigenvalues -- 0.77352 0.78244 0.78507 0.79491 0.79748 Alpha virt. eigenvalues -- 0.80584 0.81550 0.81685 0.82347 0.82710 Alpha virt. eigenvalues -- 0.83763 0.83969 0.84858 0.85335 0.85456 Alpha virt. eigenvalues -- 0.86671 0.86821 0.87753 0.88232 0.88737 Alpha virt. eigenvalues -- 0.89004 0.90365 0.91343 0.91410 0.92257 Alpha virt. eigenvalues -- 0.93039 0.93782 0.94238 0.94575 0.94812 Alpha virt. eigenvalues -- 0.95515 0.96023 0.96614 0.97315 0.97645 Alpha virt. eigenvalues -- 0.98188 0.98482 0.99091 0.99797 1.00304 Alpha virt. eigenvalues -- 1.00755 1.01418 1.01992 1.02488 1.03170 Alpha virt. eigenvalues -- 1.04065 1.04676 1.04998 1.05078 1.05733 Alpha virt. eigenvalues -- 1.06900 1.07102 1.07740 1.08871 1.09362 Alpha virt. eigenvalues -- 1.09903 1.10394 1.11961 1.12942 1.13271 Alpha virt. eigenvalues -- 1.13941 1.14186 1.15284 1.15479 1.16154 Alpha virt. eigenvalues -- 1.17148 1.17674 1.18081 1.18123 1.19318 Alpha virt. eigenvalues -- 1.20891 1.21217 1.21594 1.21979 1.22498 Alpha virt. eigenvalues -- 1.23148 1.23736 1.23904 1.24847 1.24944 Alpha virt. eigenvalues -- 1.25501 1.26715 1.27805 1.28615 1.29406 Alpha virt. eigenvalues -- 1.29827 1.29944 1.30122 1.31155 1.31572 Alpha virt. eigenvalues -- 1.32123 1.32940 1.33211 1.34312 1.34437 Alpha virt. eigenvalues -- 1.35146 1.35503 1.35780 1.36597 1.37203 Alpha virt. eigenvalues -- 1.37672 1.38355 1.38799 1.39689 1.39972 Alpha virt. eigenvalues -- 1.40485 1.41416 1.41570 1.41757 1.42205 Alpha virt. eigenvalues -- 1.43613 1.43734 1.44738 1.45306 1.45817 Alpha virt. eigenvalues -- 1.46917 1.47479 1.47922 1.47951 1.48659 Alpha virt. eigenvalues -- 1.49140 1.49892 1.50821 1.51010 1.51822 Alpha virt. eigenvalues -- 1.52813 1.53182 1.53355 1.54752 1.55172 Alpha virt. eigenvalues -- 1.55408 1.56163 1.57252 1.57702 1.58247 Alpha virt. eigenvalues -- 1.58652 1.59134 1.59668 1.60742 1.61989 Alpha virt. eigenvalues -- 1.62244 1.63669 1.64353 1.64821 1.66016 Alpha virt. eigenvalues -- 1.66680 1.67007 1.67152 1.67699 1.68676 Alpha virt. eigenvalues -- 1.70325 1.70430 1.71100 1.72373 1.73298 Alpha virt. eigenvalues -- 1.74353 1.75535 1.75902 1.76555 1.78320 Alpha virt. eigenvalues -- 1.79325 1.80137 1.81643 1.82134 1.83496 Alpha virt. eigenvalues -- 1.83868 1.84008 1.85137 1.86336 1.86713 Alpha virt. eigenvalues -- 1.88182 1.88852 1.89376 1.90657 1.91403 Alpha virt. eigenvalues -- 1.91707 1.91852 1.93021 1.94144 1.95680 Alpha virt. eigenvalues -- 1.95805 1.97079 1.97977 1.98300 1.99607 Alpha virt. eigenvalues -- 1.99758 2.00684 2.02260 2.02751 2.03127 Alpha virt. eigenvalues -- 2.04292 2.05808 2.06746 2.07303 2.08153 Alpha virt. eigenvalues -- 2.10042 2.10542 2.11841 2.13108 2.14163 Alpha virt. eigenvalues -- 2.15139 2.15694 2.16489 2.16757 2.16964 Alpha virt. eigenvalues -- 2.17429 2.17886 2.18368 2.19012 2.19740 Alpha virt. eigenvalues -- 2.20103 2.20613 2.22036 2.24144 2.24583 Alpha virt. eigenvalues -- 2.25393 2.25763 2.26204 2.27998 2.28284 Alpha virt. eigenvalues -- 2.28579 2.29695 2.31495 2.31601 2.32458 Alpha virt. eigenvalues -- 2.33671 2.34428 2.35583 2.36647 2.37432 Alpha virt. eigenvalues -- 2.38527 2.39449 2.40351 2.41351 2.42096 Alpha virt. eigenvalues -- 2.43377 2.44969 2.45895 2.48133 2.49286 Alpha virt. eigenvalues -- 2.49613 2.51555 2.51880 2.53329 2.54401 Alpha virt. eigenvalues -- 2.54792 2.56796 2.58028 2.59276 2.59653 Alpha virt. eigenvalues -- 2.60978 2.61788 2.63234 2.64100 2.64608 Alpha virt. eigenvalues -- 2.66171 2.67023 2.67406 2.67880 2.68431 Alpha virt. eigenvalues -- 2.69041 2.70185 2.70919 2.71952 2.72264 Alpha virt. eigenvalues -- 2.72953 2.73446 2.74394 2.74829 2.75116 Alpha virt. eigenvalues -- 2.76086 2.76445 2.76756 2.77269 2.78088 Alpha virt. eigenvalues -- 2.78861 2.78984 2.79742 2.80470 2.80956 Alpha virt. eigenvalues -- 2.81735 2.82608 2.83312 2.83642 2.84199 Alpha virt. eigenvalues -- 2.84981 2.85391 2.85837 2.86353 2.86717 Alpha virt. eigenvalues -- 2.87700 2.88180 2.88755 2.89665 2.90858 Alpha virt. eigenvalues -- 2.91211 2.92170 2.93272 2.94058 2.94697 Alpha virt. eigenvalues -- 2.95319 2.95561 2.96443 2.97160 2.97344 Alpha virt. eigenvalues -- 2.98085 2.98258 2.98895 2.99840 3.00364 Alpha virt. eigenvalues -- 3.01155 3.01568 3.02104 3.02835 3.03191 Alpha virt. eigenvalues -- 3.03371 3.03910 3.04342 3.04770 3.05236 Alpha virt. eigenvalues -- 3.05932 3.06731 3.06819 3.07639 3.07844 Alpha virt. eigenvalues -- 3.08529 3.08849 3.10469 3.11496 3.11837 Alpha virt. eigenvalues -- 3.12390 3.13054 3.13120 3.13840 3.14271 Alpha virt. eigenvalues -- 3.14472 3.15305 3.15832 3.16425 3.17128 Alpha virt. eigenvalues -- 3.18036 3.18849 3.18971 3.19663 3.20204 Alpha virt. eigenvalues -- 3.20612 3.21225 3.22056 3.22445 3.22664 Alpha virt. eigenvalues -- 3.23247 3.24363 3.25356 3.25633 3.26221 Alpha virt. eigenvalues -- 3.26584 3.27153 3.27999 3.28479 3.28758 Alpha virt. eigenvalues -- 3.29376 3.29908 3.30471 3.30955 3.31590 Alpha virt. eigenvalues -- 3.32104 3.33533 3.34109 3.34398 3.34927 Alpha virt. eigenvalues -- 3.36012 3.36487 3.37175 3.37664 3.38179 Alpha virt. eigenvalues -- 3.38672 3.38720 3.39710 3.40396 3.41389 Alpha virt. eigenvalues -- 3.41872 3.42480 3.43553 3.44144 3.44699 Alpha virt. eigenvalues -- 3.45071 3.45789 3.46365 3.46888 3.47217 Alpha virt. eigenvalues -- 3.48143 3.48696 3.49460 3.49476 3.50642 Alpha virt. eigenvalues -- 3.51037 3.51390 3.52313 3.52881 3.53512 Alpha virt. eigenvalues -- 3.54685 3.55606 3.55917 3.56456 3.57116 Alpha virt. eigenvalues -- 3.58124 3.58488 3.58944 3.60183 3.60474 Alpha virt. eigenvalues -- 3.61595 3.62612 3.63148 3.63705 3.64194 Alpha virt. eigenvalues -- 3.65597 3.66413 3.66942 3.67340 3.68334 Alpha virt. eigenvalues -- 3.68787 3.69392 3.69960 3.70652 3.71786 Alpha virt. eigenvalues -- 3.72879 3.73365 3.73896 3.74561 3.75110 Alpha virt. eigenvalues -- 3.76155 3.76798 3.77142 3.77698 3.78868 Alpha virt. eigenvalues -- 3.79258 3.80277 3.80378 3.80673 3.81068 Alpha virt. eigenvalues -- 3.81671 3.82786 3.83680 3.84306 3.84778 Alpha virt. eigenvalues -- 3.84987 3.85191 3.85889 3.87276 3.87935 Alpha virt. eigenvalues -- 3.88289 3.88439 3.89377 3.89986 3.91078 Alpha virt. eigenvalues -- 3.91771 3.91909 3.93452 3.94132 3.94701 Alpha virt. eigenvalues -- 3.94935 3.96021 3.96396 3.97147 3.97662 Alpha virt. eigenvalues -- 3.98362 3.99088 3.99900 4.00789 4.01856 Alpha virt. eigenvalues -- 4.03261 4.03812 4.04023 4.05093 4.05779 Alpha virt. eigenvalues -- 4.06805 4.07104 4.07641 4.07972 4.09066 Alpha virt. eigenvalues -- 4.09856 4.10161 4.10821 4.11241 4.11927 Alpha virt. eigenvalues -- 4.13065 4.14095 4.15057 4.15221 4.16662 Alpha virt. eigenvalues -- 4.17308 4.17733 4.18389 4.19099 4.19952 Alpha virt. eigenvalues -- 4.20548 4.20818 4.21066 4.21984 4.22848 Alpha virt. eigenvalues -- 4.23406 4.23601 4.23945 4.25203 4.25455 Alpha virt. eigenvalues -- 4.26192 4.26417 4.27306 4.28173 4.29341 Alpha virt. eigenvalues -- 4.29582 4.29958 4.30930 4.31502 4.32046 Alpha virt. eigenvalues -- 4.32825 4.34194 4.35212 4.35513 4.36862 Alpha virt. eigenvalues -- 4.37292 4.38689 4.39970 4.40341 4.42336 Alpha virt. eigenvalues -- 4.42768 4.43453 4.44941 4.46089 4.47633 Alpha virt. eigenvalues -- 4.48878 4.50185 4.50329 4.51028 4.51649 Alpha virt. eigenvalues -- 4.52398 4.52871 4.53854 4.54357 4.55709 Alpha virt. eigenvalues -- 4.56506 4.57543 4.59096 4.59867 4.61873 Alpha virt. eigenvalues -- 4.62856 4.64077 4.65108 4.66146 4.67275 Alpha virt. eigenvalues -- 4.67772 4.68435 4.68986 4.69318 4.70986 Alpha virt. eigenvalues -- 4.71512 4.71811 4.72679 4.73349 4.73618 Alpha virt. eigenvalues -- 4.74159 4.75935 4.76869 4.77625 4.77851 Alpha virt. eigenvalues -- 4.80230 4.80711 4.81673 4.82211 4.83614 Alpha virt. eigenvalues -- 4.85551 4.86354 4.88824 4.90269 4.90876 Alpha virt. eigenvalues -- 4.92112 4.93223 4.94622 4.95641 4.96166 Alpha virt. eigenvalues -- 4.96410 4.97690 4.98403 4.99783 5.00681 Alpha virt. eigenvalues -- 5.01621 5.02523 5.03057 5.05045 5.06787 Alpha virt. eigenvalues -- 5.08207 5.11047 5.11287 5.12798 5.13482 Alpha virt. eigenvalues -- 5.14321 5.15095 5.16654 5.17337 5.18976 Alpha virt. eigenvalues -- 5.20171 5.20472 5.22671 5.24131 5.24824 Alpha virt. eigenvalues -- 5.25128 5.26514 5.26917 5.29140 5.29905 Alpha virt. eigenvalues -- 5.30965 5.31784 5.32502 5.33971 5.34815 Alpha virt. eigenvalues -- 5.36125 5.37523 5.38498 5.38792 5.40723 Alpha virt. eigenvalues -- 5.41787 5.43318 5.44442 5.45892 5.47931 Alpha virt. eigenvalues -- 5.49875 5.51426 5.52828 5.54043 5.55131 Alpha virt. eigenvalues -- 5.55254 5.56418 5.56775 5.59438 5.60337 Alpha virt. eigenvalues -- 5.62181 5.63897 5.64951 5.67163 5.68191 Alpha virt. eigenvalues -- 5.70029 5.71298 5.73532 5.74279 5.76370 Alpha virt. eigenvalues -- 5.78837 5.80187 5.84964 5.86244 5.89498 Alpha virt. eigenvalues -- 5.91548 5.94147 5.96899 6.00046 6.04233 Alpha virt. eigenvalues -- 6.05737 6.09178 6.09708 6.18050 6.25662 Alpha virt. eigenvalues -- 6.27031 6.31721 6.37897 6.40208 6.43052 Alpha virt. eigenvalues -- 6.49360 6.57813 6.67035 6.71336 6.78934 Alpha virt. eigenvalues -- 6.81423 6.83685 6.85672 6.90617 6.90973 Alpha virt. eigenvalues -- 6.92578 6.93980 7.05803 7.16941 7.28598 Alpha virt. eigenvalues -- 7.34332 7.41573 7.46778 7.47560 7.58235 Alpha virt. eigenvalues -- 8.13300 8.13510 8.16812 8.19950 8.27242 Alpha virt. eigenvalues -- 10.78099 10.82660 10.98374 22.61653 22.79315 Alpha virt. eigenvalues -- 22.98080 23.07463 23.11099 23.13751 23.15917 Alpha virt. eigenvalues -- 23.20971 23.21831 23.25955 23.27497 23.28806 Alpha virt. eigenvalues -- 23.34384 23.40466 23.49144 23.55775 24.02044 Alpha virt. eigenvalues -- 24.05779 24.85850 44.25166 44.31607 44.45749 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.378359 0.066255 0.197393 -0.257550 0.137683 0.302675 2 C 0.066255 6.179024 -0.239522 0.290698 -0.263573 0.139874 3 C 0.197393 -0.239522 5.680727 0.024558 0.265714 -0.250735 4 C -0.257550 0.290698 0.024558 5.507630 0.141025 0.164415 5 C 0.137683 -0.263573 0.265714 0.141025 5.239276 0.284077 6 C 0.302675 0.139874 -0.250735 0.164415 0.284077 5.153937 7 C -0.081399 0.191349 -0.042745 -0.007383 -0.001685 0.004418 8 O 0.035204 -0.132706 0.002835 -0.000350 0.000529 0.000178 9 C -0.003310 0.003403 0.001222 0.000087 -0.000030 0.000016 10 C 0.001228 -0.001734 0.003129 -0.000197 0.000072 -0.000110 11 C 0.029394 0.091438 -0.085815 0.012709 -0.002736 0.001463 12 C -0.008245 -0.049573 -0.013224 -0.007010 0.001463 -0.000516 13 O 0.005410 -0.154347 0.366375 -0.079606 0.011378 -0.002071 14 H 0.440558 -0.059020 0.014818 -0.006810 0.013560 -0.039126 15 H -0.011888 0.038820 -0.107967 0.453205 -0.073481 0.023630 16 H 0.008690 -0.003424 0.010526 -0.035720 0.425859 -0.036826 17 H -0.000172 -0.000325 0.000005 -0.000001 -0.000001 0.000003 18 H 0.001216 -0.002750 0.000590 -0.000066 0.000012 0.000009 19 H -0.000946 0.002696 -0.000010 0.000006 -0.000005 -0.000044 20 H -0.000661 0.002934 0.000312 0.000144 -0.000025 0.000051 21 H -0.044598 0.012940 -0.004389 0.011970 -0.040410 0.434030 22 H 0.000619 -0.003106 0.000274 -0.000014 0.000003 0.000022 23 H -0.003492 0.004016 -0.000505 0.006192 -0.001192 0.000968 24 C 0.001864 -0.019175 0.017110 -0.004165 0.001087 -0.000589 25 C -0.000150 0.002357 -0.000429 0.000789 -0.000136 0.000049 26 C -0.000185 -0.003671 0.005221 0.000327 0.000004 -0.000002 27 C 0.000028 -0.000738 0.000036 -0.000223 0.000044 -0.000010 28 H -0.000093 0.000270 0.000183 0.000797 -0.000093 0.000025 29 C 0.000007 -0.000095 -0.000254 -0.000041 0.000003 -0.000001 30 H -0.000009 -0.000192 0.000241 0.000005 0.000001 -0.000000 31 C -0.000003 0.000057 0.000129 0.000022 -0.000003 0.000001 32 H 0.000000 -0.000002 -0.000002 -0.000002 0.000000 -0.000000 33 H 0.000000 0.000001 -0.000004 -0.000000 0.000000 -0.000000 34 H 0.001038 0.008724 -0.028557 -0.013099 0.003865 -0.000724 35 Cl -0.000558 0.000740 -0.004678 -0.006609 -0.005836 0.000633 36 H 0.000046 -0.072667 0.009722 0.001184 -0.000346 0.001019 37 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 40 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.081399 0.035204 -0.003310 0.001228 0.029394 -0.008245 2 C 0.191349 -0.132706 0.003403 -0.001734 0.091438 -0.049573 3 C -0.042745 0.002835 0.001222 0.003129 -0.085815 -0.013224 4 C -0.007383 -0.000350 0.000087 -0.000197 0.012709 -0.007010 5 C -0.001685 0.000529 -0.000030 0.000072 -0.002736 0.001463 6 C 0.004418 0.000178 0.000016 -0.000110 0.001463 -0.000516 7 C 4.939844 0.331360 -0.034011 -0.039668 0.108097 0.041050 8 O 0.331360 8.036053 0.288962 -0.059213 -0.108962 0.025664 9 C -0.034011 0.288962 4.707755 0.295210 -0.074834 0.010822 10 C -0.039668 -0.059213 0.295210 4.985338 0.301524 -0.029055 11 C 0.108097 -0.108962 -0.074834 0.301524 5.467617 0.015192 12 C 0.041050 0.025664 0.010822 -0.029055 0.015192 5.452873 13 O 0.004690 -0.000030 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-0.021906 -0.040207 -0.025077 12 C -0.001373 -0.010289 0.000017 0.005488 0.402258 0.220205 13 O 0.000007 -0.000134 0.000013 -0.000024 -0.014120 -0.001407 14 H -0.000658 -0.000039 -0.004282 0.000315 -0.000058 0.000057 15 H 0.000000 0.000003 -0.000002 0.000000 0.000200 -0.001375 16 H -0.000000 0.000000 -0.003890 0.000000 -0.000000 0.000011 17 H 0.001306 -0.008165 0.000000 -0.002644 0.000117 0.003057 18 H -0.011902 0.005655 -0.000001 0.008703 0.001824 -0.004887 19 H 0.591233 -0.000431 0.000002 -0.044984 -0.000089 0.000027 20 H -0.000431 0.564312 0.000000 0.003985 0.003145 -0.016758 21 H 0.000002 0.000000 0.494034 -0.000000 0.000001 -0.000003 22 H -0.044984 0.003985 -0.000000 0.637419 0.000152 -0.000436 23 H -0.000089 0.003145 0.000001 0.000152 0.473392 -0.022920 24 C 0.000027 -0.016758 -0.000003 -0.000436 -0.022920 5.368718 25 C -0.000005 0.000347 0.000000 0.000012 -0.003795 0.239238 26 C -0.000004 0.001778 -0.000000 0.000085 0.014656 0.228735 27 C 0.000000 -0.000089 -0.000000 -0.000000 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0.000270 -0.000095 -0.000192 3 C -0.000429 0.005221 0.000036 0.000183 -0.000254 0.000241 4 C 0.000789 0.000327 -0.000223 0.000797 -0.000041 0.000005 5 C -0.000136 0.000004 0.000044 -0.000093 0.000003 0.000001 6 C 0.000049 -0.000002 -0.000010 0.000025 -0.000001 -0.000000 7 C -0.001642 -0.000277 0.000417 -0.000073 0.000028 -0.000050 8 O 0.000039 0.000157 0.000001 0.000001 0.000001 0.000032 9 C -0.000038 0.000497 0.000002 0.000007 -0.000012 0.000148 10 C 0.000250 -0.004057 0.000363 -0.000031 0.000252 -0.001191 11 C 0.010506 -0.025347 -0.003392 0.000775 0.000328 -0.000422 12 C -0.034538 -0.107980 -0.023655 -0.002997 0.012825 -0.002297 13 O 0.000185 0.001596 0.000586 -0.000736 0.000365 -0.000211 14 H -0.000002 -0.000001 0.000000 -0.000001 0.000000 -0.000000 15 H 0.000497 -0.000060 -0.000158 0.000075 -0.000007 -0.000001 16 H -0.000002 0.000000 0.000000 -0.000001 0.000000 0.000000 17 H 0.000209 -0.000159 0.000023 -0.000002 -0.000095 0.000434 18 H 0.000026 0.001054 -0.000033 0.000019 0.000002 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0.000027 -0.000002 -0.000002 0.000023 -0.000001 0.007029 11 C -0.000389 0.000020 0.000118 -0.002171 -0.000077 -0.088750 12 C -0.004167 -0.000451 -0.000559 0.002589 -0.012710 0.012708 13 O 0.000080 -0.000000 -0.000003 0.311154 -0.056483 0.002351 14 H -0.000000 0.000000 0.000000 0.000036 -0.000002 0.001635 15 H 0.000015 -0.000002 -0.000000 0.000417 0.040899 0.000083 16 H -0.000000 0.000000 0.000000 -0.000033 -0.000179 -0.000001 17 H -0.000025 0.000000 0.000005 0.000003 -0.000000 -0.000055 18 H 0.000020 -0.000001 -0.000001 -0.000000 0.000000 0.000519 19 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.001561 20 H 0.000040 -0.000000 -0.000001 -0.000215 0.000011 -0.006521 21 H 0.000000 -0.000000 -0.000000 -0.000007 0.000003 0.000010 22 H 0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.008340 23 H 0.000694 -0.000076 0.000000 -0.000633 -0.000534 0.000859 24 C -0.130712 0.012407 0.008460 -0.000056 0.018088 0.000393 25 C 0.075088 -0.031959 -0.000255 0.001176 -0.034508 0.000092 26 C 0.162060 -0.006313 -0.026661 0.000975 0.007682 0.000517 27 C 0.274326 0.435833 0.003975 0.000186 0.030508 -0.000006 28 H 0.012187 -0.006536 0.000023 -0.000342 0.004056 0.000002 29 C 0.158514 0.017189 0.434254 -0.000232 0.000357 -0.000003 30 H 0.001032 0.000058 -0.002555 0.000165 0.000169 0.000125 31 C 4.925374 -0.068833 -0.039360 0.000071 -0.006782 0.000004 32 H -0.068833 0.486953 -0.000008 0.000005 0.000652 0.000000 33 H -0.039360 -0.000008 0.472372 -0.000003 0.000005 -0.000000 34 H 0.000071 0.000005 -0.000003 0.389197 0.092817 0.000036 35 Cl -0.006782 0.000652 0.000005 0.092817 17.747548 0.000002 36 H 0.000004 0.000000 -0.000000 0.000036 0.000002 0.612126 37 O 0.403222 0.010644 -0.008048 -0.000000 -0.000026 0.000000 38 C -0.057364 -0.000429 0.003472 -0.000000 -0.000023 0.000000 39 H 0.003299 -0.000216 -0.000520 -0.000000 0.000000 0.000000 40 H -0.008923 0.000178 0.001733 0.000000 0.000001 0.000000 41 H -0.007109 0.000117 0.001028 -0.000000 0.000001 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 4 C 0.000000 0.000000 0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000002 -0.000000 -0.000001 0.000001 12 C 0.000087 0.000060 -0.000001 0.000004 -0.000006 13 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H 0.000000 0.000001 0.000000 0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.001946 0.000880 -0.000074 0.000441 0.000069 25 C 0.001766 -0.000326 0.000106 -0.000529 0.000024 26 C 0.013642 -0.005641 0.000514 -0.002689 -0.001435 27 C -0.051201 0.001558 -0.001067 0.003091 0.001159 28 H -0.000135 0.000022 0.000000 -0.000003 -0.000001 29 C -0.083555 -0.007746 -0.000970 0.005091 0.003682 30 H -0.000075 -0.000097 0.000002 -0.000031 0.000011 31 C 0.403222 -0.057364 0.003299 -0.008923 -0.007109 32 H 0.010644 -0.000429 -0.000216 0.000178 0.000117 33 H -0.008048 0.003472 -0.000520 0.001733 0.001028 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000026 -0.000023 0.000000 0.000001 0.000001 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.823415 0.232495 -0.027333 -0.037449 -0.036853 38 C 0.232495 4.762784 0.404210 0.408719 0.410453 39 H -0.027333 0.404210 0.519093 -0.019036 -0.018787 40 H -0.037449 0.408719 -0.019036 0.545124 -0.032822 41 H -0.036853 0.410453 -0.018787 -0.032822 0.541193 Mulliken charges: 1 1 C -0.194406 2 C -0.028976 3 C 0.177714 4 C -0.196917 5 C -0.136103 6 C -0.180738 7 C 0.166431 8 O -0.348327 9 C 0.023234 10 C -0.185996 11 C 0.066482 12 C 0.105458 13 O -0.376074 14 H 0.142927 15 H 0.108985 16 H 0.149182 17 H 0.105908 18 H 0.102157 19 H 0.100834 20 H 0.085287 21 H 0.145086 22 H 0.084480 23 H 0.183315 24 C 0.004742 25 C -0.073562 26 C -0.153812 27 C -0.187920 28 H 0.147109 29 C -0.156495 30 H 0.158263 31 C 0.307470 32 H 0.150777 33 H 0.152532 34 H 0.236625 35 Cl -0.816199 36 H 0.105047 37 O -0.238647 38 C -0.153032 39 H 0.140781 40 H 0.137104 41 H 0.139276 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.051479 2 C -0.028976 3 C 0.177714 4 C -0.087933 5 C 0.013079 6 C -0.035652 7 C 0.271478 8 O -0.348327 9 C 0.208548 10 C 0.022070 11 C 0.151769 12 C 0.288773 13 O -0.139450 24 C 0.004742 25 C 0.073546 26 C 0.004451 27 C -0.037142 29 C -0.003963 31 C 0.307470 35 Cl -0.816199 37 O -0.238647 38 C 0.264129 Electronic spatial extent (au): = 8740.7332 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.7728 Y= 15.8423 Z= 2.1813 Tot= 17.3668 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.0022 YY= -171.8092 ZZ= -133.7151 XY= -14.8608 XZ= 8.9174 YZ= -13.1894 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 37.1733 YY= -37.6337 ZZ= 0.4604 XY= -14.8608 XZ= 8.9174 YZ= -13.1894 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -332.6561 YYY= 382.1812 ZZZ= 16.2659 XYY= 50.8857 XXY= 72.3080 XXZ= -19.6020 XZZ= -26.7670 YZZ= 70.3885 YYZ= 38.9745 XYZ= 13.3775 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6140.2464 YYYY= -3771.3441 ZZZZ= -546.7073 XXXY= -148.8963 XXXZ= 394.9183 YYYX= -147.6746 YYYZ= -122.4289 ZZZX= -19.3297 ZZZY= -28.8238 XXYY= -1855.2136 XXZZ= -1395.1894 YYZZ= -648.6711 XXYZ= -59.4957 YYXZ= 3.9870 ZZXY= 33.0746 N-N= 1.904659891732D+03 E-N=-7.054986420882D+03 KE= 1.378343042398D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 590.977 20.666 364.387 20.815 -29.278 286.394 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53934 LenP2D= 109292. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063095 0.000027395 0.000055010 2 6 -0.000012686 0.000003480 -0.000011408 3 6 0.000000372 -0.000009979 -0.000029970 4 6 0.000003137 0.000004180 0.000015016 5 6 -0.000044072 0.000029709 0.000079680 6 6 -0.000061849 0.000042704 0.000108615 7 6 -0.000021189 -0.000015792 -0.000074689 8 8 -0.000019991 -0.000007241 -0.000180338 9 6 0.000032033 0.000001315 -0.000078870 10 6 0.000086700 -0.000008338 0.000028024 11 6 0.000004362 0.000026959 -0.000002312 12 6 0.000002026 0.000014873 -0.000002474 13 8 0.000033309 -0.000028187 -0.000086530 14 1 -0.000077971 0.000038301 0.000072374 15 1 0.000017691 -0.000006297 -0.000006486 16 1 -0.000041433 0.000040361 0.000118217 17 1 0.000097053 -0.000011360 0.000121988 18 1 0.000173576 -0.000041235 -0.000018458 19 1 0.000088507 -0.000022575 -0.000123241 20 1 -0.000017512 0.000066920 0.000032472 21 1 -0.000096304 0.000060587 0.000163334 22 1 -0.000047707 0.000007009 -0.000035944 23 1 0.000005271 -0.000012100 -0.000040162 24 6 -0.000005047 0.000015251 0.000001171 25 6 0.000020204 -0.000037024 -0.000038681 26 6 -0.000011374 0.000059104 0.000038876 27 6 0.000017148 -0.000058208 -0.000038481 28 1 0.000026742 -0.000069156 -0.000069648 29 6 -0.000016593 0.000041324 0.000042187 30 1 -0.000031338 0.000103641 0.000075300 31 6 0.000009931 -0.000016822 -0.000003419 32 1 0.000035562 -0.000100732 -0.000073600 33 1 -0.000021976 0.000077413 0.000073821 34 1 0.000024128 -0.000023320 -0.000091876 35 17 0.000005511 -0.000019634 -0.000068603 36 1 -0.000087333 -0.000088979 -0.000045687 37 8 0.000014294 -0.000040300 -0.000013977 38 6 -0.000004586 -0.000011916 0.000017325 39 1 0.000011355 -0.000056059 0.000000312 40 1 -0.000031539 -0.000024774 0.000081912 41 1 0.000004686 0.000049503 0.000009217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180338 RMS 0.000056028 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 40 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 2.09771 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.184214 -0.390109 0.311094 2 6 0 2.926312 -0.321196 -0.279947 3 6 0 2.209524 -1.508706 -0.470635 4 6 0 2.732318 -2.734552 -0.065128 5 6 0 3.994064 -2.780583 0.512991 6 6 0 4.722521 -1.611012 0.703153 7 6 0 2.344512 0.972327 -0.786434 8 8 0 3.145732 2.066001 -0.350233 9 6 0 2.309927 3.193791 -0.117575 10 6 0 1.036575 2.609148 0.474277 11 6 0 0.860238 1.331179 -0.391386 12 6 0 0.098908 0.334752 0.364134 13 8 0 0.982180 -1.387616 -1.038717 14 1 0 4.740858 0.523080 0.457321 15 1 0 2.146336 -3.630979 -0.210107 16 1 0 4.406486 -3.733956 0.814921 17 1 0 0.172327 3.263770 0.395842 18 1 0 1.190411 2.351870 1.521796 19 1 0 2.834369 3.866369 0.557348 20 1 0 0.333661 1.606764 -1.300220 21 1 0 5.705620 -1.647988 1.151615 22 1 0 2.097529 3.718112 -1.055501 23 1 0 0.636896 -0.175136 1.154741 24 6 0 -1.275324 0.142293 0.327989 25 6 0 -1.877050 -0.702648 1.304481 26 6 0 -2.116911 0.743754 -0.645266 27 6 0 -3.225833 -0.901488 1.329412 28 1 0 -1.245118 -1.180333 2.039286 29 6 0 -3.467643 0.529930 -0.643942 30 1 0 -1.689908 1.372301 -1.411553 31 6 0 -4.039792 -0.292216 0.351926 32 1 0 -3.693768 -1.529990 2.072396 33 1 0 -4.084593 0.986979 -1.400047 34 1 0 0.413605 -2.206872 -0.897279 35 17 0 -0.820191 -3.679750 -0.579917 36 1 0 2.351215 0.938916 -1.881806 37 8 0 -5.335465 -0.549978 0.438949 38 6 0 -6.248187 0.009100 -0.522053 39 1 0 -7.229526 -0.340443 -0.222530 40 1 0 -6.214485 1.096728 -0.491511 41 1 0 -6.012543 -0.351612 -1.521883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391544 0.000000 3 C 2.400367 1.400116 0.000000 4 C 2.783156 2.430651 1.392999 0.000000 5 C 2.406509 2.795966 2.402035 1.388649 0.000000 6 C 1.390716 2.420016 2.775500 2.411121 1.390937 7 C 2.538760 1.506062 2.504690 3.796264 4.300449 8 O 2.747412 2.398290 3.697230 4.826749 4.995418 9 C 4.067068 3.572315 4.716801 5.943603 6.239157 10 C 4.350839 3.567475 4.384677 5.632196 6.147962 11 C 3.808559 2.647909 3.145123 4.487905 5.248366 12 C 4.149453 2.973099 2.924018 4.066908 4.989961 13 O 3.615250 2.343636 1.357849 2.413523 3.663277 14 H 1.079420 2.132825 3.375930 3.862557 3.387475 15 H 3.863656 3.401162 2.139138 1.080729 2.158737 16 H 3.388888 3.877703 3.380981 2.139190 1.081746 17 H 5.427084 4.570898 5.260939 6.538036 7.152174 18 H 4.236402 3.661272 4.462334 5.546845 5.934664 19 H 4.472172 4.271442 5.508049 6.630991 6.747505 20 H 4.627158 3.388190 3.730044 5.111363 5.994589 21 H 2.145557 3.396219 3.856655 3.391403 2.149427 22 H 4.806174 4.195757 5.260631 6.559014 6.949104 23 H 3.652591 2.705751 2.625532 3.525547 4.297764 24 C 5.485461 4.270614 3.937990 4.948936 6.028588 25 C 6.150074 5.072297 4.527787 5.220223 6.278077 26 C 6.473364 5.167366 4.880791 5.995848 7.148883 27 C 7.497151 6.385582 5.757777 6.387834 7.504962 28 H 5.752282 4.849514 4.282766 4.760688 5.686775 29 C 7.765918 6.460616 6.034592 7.030745 8.244699 30 H 6.370157 5.045587 4.938734 6.183460 7.297797 31 C 8.224690 6.994762 6.419533 7.211131 8.411941 32 H 8.152552 7.128825 6.427777 6.878557 7.943455 33 H 8.555556 7.219330 6.834336 7.880486 9.116958 34 H 4.356407 3.201651 1.973521 2.519394 3.890718 35 Cl 6.054726 5.040450 3.728880 3.711970 5.017967 36 H 3.151984 2.117681 2.828839 4.115814 4.718970 37 O 9.521880 8.296150 7.659854 8.373504 9.592768 38 C 10.473227 9.183634 8.592977 9.401375 10.665709 39 H 11.426315 10.156018 9.514309 10.246700 11.509311 40 H 10.535074 9.252537 8.817747 9.741960 10.966177 41 H 10.360267 9.024769 8.369371 9.180039 10.496323 6 7 8 9 10 6 C 0.000000 7 C 3.814110 0.000000 8 O 4.137187 1.424201 0.000000 9 C 5.438781 2.320231 1.422888 0.000000 10 C 5.607882 2.445256 2.328813 1.521027 0.000000 11 C 4.977121 1.577310 2.401070 2.376109 1.553600 12 C 5.027795 2.602508 3.576405 3.646197 2.462565 13 O 4.132090 2.736590 4.133091 4.858056 4.273902 14 H 2.148283 2.737010 2.361605 3.656861 4.251316 15 H 3.398682 4.643474 5.785673 6.827358 6.374883 16 H 2.149246 5.381930 6.048685 7.297862 7.190779 17 H 6.675493 3.371480 3.291263 2.199506 1.087017 18 H 5.371258 2.926263 2.722038 2.156312 1.089565 19 H 5.795522 3.228187 2.040092 1.087621 2.195352 20 H 5.799111 2.170256 3.003517 2.796950 2.155853 21 H 1.081189 4.681788 4.754187 6.048504 6.354682 22 H 6.195403 2.769970 2.079808 1.095322 2.166944 23 H 4.354079 2.828567 3.685363 3.970831 2.893962 24 C 6.260109 3.877384 4.868918 4.729079 3.384028 25 C 6.688875 4.999905 5.969240 5.893662 4.488478 26 C 7.358056 4.469505 5.434224 5.087046 3.831128 27 C 8.004496 6.246337 7.226620 7.036314 5.587838 28 H 6.130534 5.050157 5.960541 6.035177 4.692072 29 C 8.571878 5.830709 6.795771 6.383849 5.085424 30 H 7.381828 4.102109 4.999103 4.581581 3.538340 31 C 8.867960 6.607138 7.595128 7.258899 5.848280 32 H 8.527327 7.134096 8.098089 7.946976 6.485568 33 H 9.420099 6.458338 7.385390 6.885103 5.689541 34 H 4.634996 3.721289 5.101100 5.776776 5.046118 35 Cl 6.053725 5.630258 6.985338 7.566833 6.641471 36 H 4.336732 1.095902 2.060896 2.863334 3.173182 37 O 10.117247 7.924710 8.910491 8.530976 7.112258 38 C 11.157164 8.650559 9.618007 9.140414 7.798761 39 H 12.054985 9.680060 10.651444 10.173642 8.804206 40 H 11.330365 8.564980 9.411328 8.786529 7.469808 41 H 11.035328 8.493178 9.544192 9.154533 7.901950 11 12 13 14 15 11 C 0.000000 12 C 1.464001 0.000000 13 O 2.797455 2.390547 0.000000 14 H 4.053707 4.646703 4.473986 0.000000 15 H 5.129320 4.499860 2.659799 4.942996 0.000000 16 H 6.299733 5.942459 4.546114 4.285095 2.483861 17 H 2.197239 2.930109 4.934493 5.327911 7.197323 18 H 2.193419 2.569109 4.536887 4.133190 6.301410 19 H 3.350295 4.471285 5.795031 3.849972 7.567866 20 H 1.085915 2.107890 3.074943 4.866899 5.648725 21 H 5.893557 5.998884 5.213083 2.475146 4.295934 22 H 2.769366 4.178154 5.226160 4.414074 7.397717 23 H 2.170110 1.083733 2.529939 4.220949 4.010495 24 C 2.547856 1.388114 3.050382 6.029607 5.122000 25 C 3.808564 2.421748 3.759648 6.783568 5.201608 26 C 3.045150 2.469014 3.781787 6.949345 6.123964 27 C 4.964063 3.676133 4.853012 8.139908 6.219360 28 H 4.080243 2.628312 3.804987 6.421537 4.750515 29 C 4.408666 3.711415 4.861456 8.282048 7.001295 30 H 2.746939 2.725699 3.859560 6.750453 6.418181 31 C 5.215191 4.185938 5.324847 8.819049 7.052049 32 H 5.915697 4.558488 5.618165 8.829863 6.612926 33 H 5.058381 4.586874 5.607267 9.030703 7.846398 34 H 3.601835 2.854830 1.007206 5.292702 2.345771 35 Cl 5.288552 4.225187 2.951764 7.047332 2.989886 36 H 2.144350 3.237614 2.828040 3.369693 4.870369 37 O 6.528012 5.506429 6.542001 10.133315 8.117339 38 C 7.231505 6.416930 7.382138 11.044566 9.155080 39 H 8.262391 7.382819 8.318344 12.020730 9.936527 40 H 7.079315 6.416516 7.633046 11.011307 9.609044 41 H 7.165537 6.432573 7.087517 10.968954 8.890574 16 17 18 19 20 16 H 0.000000 17 H 8.189744 0.000000 18 H 6.919544 1.770827 0.000000 19 H 7.765490 2.734168 2.434433 0.000000 20 H 7.041663 2.376620 3.041871 3.848365 0.000000 21 H 2.480398 7.437331 6.043428 6.245428 6.742615 22 H 8.022661 2.453410 3.054822 1.779380 2.762048 23 H 5.195237 3.552159 2.612828 4.638915 3.048600 24 C 6.895315 3.441499 3.519553 5.550758 2.717457 25 C 6.993663 4.556100 4.334354 6.605421 4.123724 26 C 8.045915 3.560197 4.268556 5.975967 2.679376 27 C 8.157197 5.456044 5.488584 7.749490 5.086874 28 H 6.321447 4.945717 4.321580 6.656392 4.627392 29 C 9.072536 4.669520 5.450445 7.231201 4.005020 30 H 8.258151 3.211270 4.226148 5.528655 2.040147 31 C 9.132335 5.512614 5.976187 8.036798 5.046068 32 H 8.488393 6.382607 6.263162 8.604222 6.118329 33 H 9.964523 5.150763 6.182698 7.745600 4.462630 34 H 4.605074 5.626571 5.218954 6.697783 3.835698 35 Cl 5.409867 7.081643 6.696279 8.461269 5.458703 36 H 5.773405 3.916654 3.863730 3.840949 2.203358 37 O 10.255958 6.699426 7.223596 9.287859 6.309932 38 C 11.371896 7.256611 8.062172 9.926552 6.817535 39 H 12.165073 8.255917 9.010358 10.935605 7.883833 40 H 11.740839 6.802561 7.775684 9.521175 6.617580 41 H 11.200762 7.416285 8.273774 10.019103 6.645199 21 22 23 24 25 21 H 0.000000 22 H 6.832622 0.000000 23 H 5.278378 4.709140 0.000000 24 C 7.253761 5.106531 2.107336 0.000000 25 C 7.642900 6.396086 2.573055 1.424618 0.000000 26 C 8.375035 5.174611 3.415822 1.420299 2.439493 27 C 8.964359 7.440880 3.934307 2.428336 1.363589 28 H 7.022779 6.689227 2.309722 2.163051 1.080490 29 C 9.597714 6.426898 4.536477 2.429234 2.800998 30 H 8.389625 4.469260 3.794001 2.170439 3.423051 31 C 9.871711 7.465272 4.746539 2.798510 2.398597 32 H 9.445118 8.418161 4.629510 3.418824 2.138844 33 H 10.454774 6.767306 5.492714 3.404643 3.878473 34 H 5.702258 6.161662 2.896307 3.142028 3.515329 35 Cl 7.050707 7.966657 4.173063 3.954674 3.678456 36 H 5.210159 2.910510 3.660686 4.320831 5.543048 37 O 11.118412 8.700539 6.026770 4.120231 3.568346 38 C 12.183620 9.148350 7.088719 5.046749 4.790579 39 H 13.073483 10.205864 7.987790 5.999053 5.577810 40 H 12.341890 8.733803 7.160252 5.096846 5.027592 41 H 12.088984 9.085892 7.170111 5.109522 5.021341 26 27 28 29 30 26 C 0.000000 27 C 2.799265 0.000000 28 H 3.415985 2.122477 0.000000 29 C 1.367552 2.449807 3.881279 0.000000 30 H 1.079165 3.878411 4.315329 2.111672 0.000000 31 C 2.401062 1.410397 3.383214 1.412456 3.376749 32 H 3.878412 1.079816 2.473710 3.416562 4.957484 33 H 2.121467 3.428370 4.958716 1.077597 2.425515 34 H 3.895282 4.461803 3.525416 4.755876 4.183267 35 Cl 4.610113 4.141424 3.645253 4.973380 5.193384 36 H 4.640180 6.693465 5.727110 5.963110 4.091410 37 O 3.634330 2.316685 4.437270 2.414045 4.517699 38 C 4.197896 3.659469 5.745076 2.831527 4.840189 39 H 5.243379 4.330457 6.452470 3.884186 5.919006 40 H 4.115622 4.029971 6.023666 2.808850 4.625388 41 H 4.140559 4.024674 6.008081 2.832740 4.655021 31 32 33 34 35 31 C 0.000000 32 H 2.147518 0.000000 33 H 2.169736 4.306476 0.000000 34 H 5.005913 5.113477 5.539607 0.000000 35 Cl 4.765453 4.462474 5.753893 1.947392 0.000000 36 H 6.881149 7.633677 6.453993 3.823560 5.751939 37 O 1.323927 2.514705 2.703484 6.130466 5.587599 38 C 2.394084 3.952849 2.531454 7.030704 6.563086 39 H 3.241409 4.379874 3.610983 7.896600 7.235902 40 H 2.714745 4.452783 2.318173 7.416873 7.205621 41 H 2.721477 4.436680 2.350247 6.717700 6.238936 36 37 38 39 40 36 H 0.000000 37 O 8.166257 0.000000 38 C 8.755752 1.438455 0.000000 39 H 9.807168 2.017158 1.083938 0.000000 40 H 8.679230 2.085683 1.088579 1.779921 0.000000 41 H 8.470387 2.083901 1.088716 1.780306 1.788893 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3993774 0.1587249 0.1216324 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1904.6257298444 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1904.5345344928 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53935 LenP2D= 109300. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.13D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000035 -0.000374 -0.002524 Rot= 1.000000 0.000071 -0.000012 -0.000047 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26802363. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 2989. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 2968 723. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 2963. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 2982 1926. Error on total polarization charges = 0.01956 SCF Done: E(RB3LYP) = -1383.68571994 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.63913799D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41826 -19.20305 -19.15595 -19.14431 -10.28883 Alpha occ. eigenvalues -- -10.26002 -10.24747 -10.23975 -10.23884 -10.22803 Alpha occ. eigenvalues -- -10.22214 -10.21859 -10.21617 -10.21214 -10.20743 Alpha occ. eigenvalues -- -10.20183 -10.19481 -10.18648 -10.17898 -10.17805 Alpha occ. eigenvalues -- -10.17448 -10.17231 -9.35111 -7.10746 -7.10670 Alpha occ. eigenvalues -- -7.10663 -1.11537 -1.06280 -1.05773 -0.90304 Alpha occ. eigenvalues -- -0.86239 -0.85059 -0.79988 -0.79387 -0.78984 Alpha occ. eigenvalues -- -0.75123 -0.74484 -0.72865 -0.71086 -0.68898 Alpha occ. eigenvalues -- -0.65516 -0.64008 -0.62818 -0.61180 -0.60853 Alpha occ. eigenvalues -- -0.57794 -0.56891 -0.54833 -0.54251 -0.52581 Alpha occ. eigenvalues -- -0.50849 -0.50073 -0.49703 -0.49405 -0.47818 Alpha occ. eigenvalues -- -0.47318 -0.46426 -0.46177 -0.45018 -0.44265 Alpha occ. eigenvalues -- -0.43434 -0.43216 -0.42174 -0.41914 -0.41519 Alpha occ. eigenvalues -- -0.40471 -0.39388 -0.38779 -0.37930 -0.37088 Alpha occ. eigenvalues -- -0.36728 -0.36184 -0.35577 -0.34806 -0.34280 Alpha occ. eigenvalues -- -0.33711 -0.29895 -0.28326 -0.27536 -0.26003 Alpha occ. eigenvalues -- -0.25679 -0.25114 -0.25005 -0.23324 Alpha virt. eigenvalues -- -0.12908 -0.04129 -0.01992 -0.00627 -0.00167 Alpha virt. eigenvalues -- 0.02987 0.04194 0.04558 0.05228 0.05892 Alpha virt. eigenvalues -- 0.06282 0.07187 0.07499 0.08627 0.09061 Alpha virt. eigenvalues -- 0.09258 0.09675 0.09852 0.10500 0.11060 Alpha virt. eigenvalues -- 0.11520 0.11955 0.12174 0.12430 0.12619 Alpha virt. eigenvalues -- 0.13494 0.13749 0.14257 0.14546 0.15248 Alpha virt. eigenvalues -- 0.15737 0.16634 0.17343 0.17539 0.18321 Alpha virt. eigenvalues -- 0.18880 0.19337 0.19585 0.19896 0.20544 Alpha virt. eigenvalues -- 0.21021 0.21383 0.21927 0.22003 0.22380 Alpha virt. eigenvalues -- 0.22804 0.23081 0.23681 0.24360 0.24551 Alpha virt. eigenvalues -- 0.25087 0.25492 0.25661 0.26965 0.27254 Alpha virt. eigenvalues -- 0.27955 0.28110 0.28826 0.29057 0.29961 Alpha virt. eigenvalues -- 0.30341 0.31032 0.31187 0.31642 0.32106 Alpha virt. eigenvalues -- 0.32486 0.32939 0.33382 0.33563 0.33822 Alpha virt. eigenvalues -- 0.34878 0.35102 0.35590 0.36088 0.36396 Alpha virt. eigenvalues -- 0.36607 0.37028 0.37290 0.37833 0.38010 Alpha virt. eigenvalues -- 0.38256 0.38757 0.39135 0.39671 0.39765 Alpha virt. eigenvalues -- 0.40543 0.40798 0.40997 0.41571 0.41760 Alpha virt. eigenvalues -- 0.41989 0.42331 0.42382 0.43287 0.43504 Alpha virt. eigenvalues -- 0.43752 0.43935 0.44128 0.44525 0.44680 Alpha virt. eigenvalues -- 0.45388 0.45837 0.46055 0.46419 0.46595 Alpha virt. eigenvalues -- 0.46816 0.47580 0.48245 0.48775 0.49155 Alpha virt. eigenvalues -- 0.49559 0.50059 0.50377 0.50569 0.51219 Alpha virt. eigenvalues -- 0.51650 0.51835 0.52453 0.52956 0.53428 Alpha virt. eigenvalues -- 0.54117 0.54639 0.56580 0.57358 0.58160 Alpha virt. eigenvalues -- 0.58652 0.58766 0.59544 0.60085 0.60744 Alpha virt. eigenvalues -- 0.61244 0.61600 0.61637 0.62357 0.63152 Alpha virt. eigenvalues -- 0.63551 0.63892 0.65199 0.65326 0.65935 Alpha virt. eigenvalues -- 0.66631 0.66991 0.67299 0.67654 0.68296 Alpha virt. eigenvalues -- 0.68682 0.69215 0.70290 0.70589 0.71511 Alpha virt. eigenvalues -- 0.71868 0.72385 0.72832 0.73258 0.74188 Alpha virt. eigenvalues -- 0.74422 0.75306 0.75618 0.76186 0.77216 Alpha virt. eigenvalues -- 0.77365 0.78249 0.78505 0.79466 0.79743 Alpha virt. eigenvalues -- 0.80606 0.81507 0.81717 0.82353 0.82703 Alpha virt. eigenvalues -- 0.83726 0.83979 0.84856 0.85359 0.85406 Alpha virt. eigenvalues -- 0.86657 0.86847 0.87763 0.88260 0.88739 Alpha virt. eigenvalues -- 0.89022 0.90393 0.91349 0.91421 0.92244 Alpha virt. eigenvalues -- 0.93042 0.93762 0.94244 0.94611 0.94823 Alpha virt. eigenvalues -- 0.95497 0.96033 0.96618 0.97299 0.97616 Alpha virt. eigenvalues -- 0.98168 0.98504 0.99070 0.99786 1.00299 Alpha virt. eigenvalues -- 1.00736 1.01455 1.01977 1.02464 1.03126 Alpha virt. eigenvalues -- 1.04081 1.04686 1.04982 1.05062 1.05720 Alpha virt. eigenvalues -- 1.06858 1.07102 1.07717 1.08847 1.09351 Alpha virt. eigenvalues -- 1.09931 1.10404 1.11964 1.12907 1.13212 Alpha virt. eigenvalues -- 1.13930 1.14140 1.15260 1.15452 1.16200 Alpha virt. eigenvalues -- 1.17139 1.17700 1.18093 1.18129 1.19327 Alpha virt. eigenvalues -- 1.20920 1.21216 1.21569 1.21958 1.22462 Alpha virt. eigenvalues -- 1.23170 1.23752 1.23906 1.24829 1.24916 Alpha virt. eigenvalues -- 1.25534 1.26717 1.27753 1.28626 1.29386 Alpha virt. eigenvalues -- 1.29843 1.29971 1.30128 1.31143 1.31586 Alpha virt. eigenvalues -- 1.32126 1.32963 1.33229 1.34303 1.34413 Alpha virt. eigenvalues -- 1.35126 1.35473 1.35799 1.36578 1.37201 Alpha virt. eigenvalues -- 1.37649 1.38353 1.38759 1.39684 1.39965 Alpha virt. eigenvalues -- 1.40475 1.41417 1.41547 1.41753 1.42219 Alpha virt. eigenvalues -- 1.43587 1.43730 1.44767 1.45291 1.45816 Alpha virt. eigenvalues -- 1.46950 1.47499 1.47904 1.47931 1.48635 Alpha virt. eigenvalues -- 1.49115 1.49865 1.50775 1.51028 1.51851 Alpha virt. eigenvalues -- 1.52804 1.53192 1.53355 1.54764 1.55165 Alpha virt. eigenvalues -- 1.55383 1.56157 1.57232 1.57726 1.58273 Alpha virt. eigenvalues -- 1.58627 1.59182 1.59653 1.60748 1.61972 Alpha virt. eigenvalues -- 1.62244 1.63688 1.64335 1.64863 1.65997 Alpha virt. eigenvalues -- 1.66691 1.66995 1.67166 1.67680 1.68640 Alpha virt. eigenvalues -- 1.70334 1.70434 1.71192 1.72410 1.73314 Alpha virt. eigenvalues -- 1.74329 1.75577 1.75944 1.76574 1.78316 Alpha virt. eigenvalues -- 1.79334 1.80159 1.81635 1.82135 1.83519 Alpha virt. eigenvalues -- 1.83905 1.84016 1.85115 1.86392 1.86713 Alpha virt. eigenvalues -- 1.88177 1.88808 1.89365 1.90636 1.91388 Alpha virt. eigenvalues -- 1.91675 1.91818 1.93024 1.94194 1.95644 Alpha virt. eigenvalues -- 1.95724 1.97081 1.97973 1.98268 1.99572 Alpha virt. eigenvalues -- 1.99717 2.00619 2.02253 2.02795 2.03162 Alpha virt. eigenvalues -- 2.04316 2.05794 2.06735 2.07283 2.08126 Alpha virt. eigenvalues -- 2.10100 2.10538 2.11831 2.13051 2.14151 Alpha virt. eigenvalues -- 2.15145 2.15644 2.16487 2.16762 2.16964 Alpha virt. eigenvalues -- 2.17406 2.17869 2.18350 2.18996 2.19714 Alpha virt. eigenvalues -- 2.20068 2.20603 2.22034 2.24103 2.24561 Alpha virt. eigenvalues -- 2.25382 2.25754 2.26187 2.27981 2.28304 Alpha virt. eigenvalues -- 2.28586 2.29701 2.31437 2.31624 2.32463 Alpha virt. eigenvalues -- 2.33658 2.34435 2.35538 2.36652 2.37426 Alpha virt. eigenvalues -- 2.38489 2.39453 2.40362 2.41298 2.42074 Alpha virt. eigenvalues -- 2.43335 2.44983 2.45897 2.48146 2.49285 Alpha virt. eigenvalues -- 2.49627 2.51566 2.51844 2.53324 2.54409 Alpha virt. eigenvalues -- 2.54785 2.56766 2.58018 2.59277 2.59662 Alpha virt. eigenvalues -- 2.60913 2.61819 2.63255 2.64075 2.64658 Alpha virt. eigenvalues -- 2.66154 2.66957 2.67414 2.67857 2.68429 Alpha virt. eigenvalues -- 2.69043 2.70178 2.70905 2.71936 2.72268 Alpha virt. eigenvalues -- 2.72964 2.73458 2.74375 2.74854 2.75136 Alpha virt. eigenvalues -- 2.76083 2.76410 2.76762 2.77234 2.78070 Alpha virt. eigenvalues -- 2.78865 2.78944 2.79778 2.80477 2.80983 Alpha virt. eigenvalues -- 2.81771 2.82624 2.83319 2.83607 2.84249 Alpha virt. eigenvalues -- 2.84972 2.85383 2.85839 2.86364 2.86682 Alpha virt. eigenvalues -- 2.87714 2.88156 2.88801 2.89614 2.90843 Alpha virt. eigenvalues -- 2.91234 2.92140 2.93250 2.94047 2.94659 Alpha virt. eigenvalues -- 2.95322 2.95576 2.96432 2.97148 2.97390 Alpha virt. eigenvalues -- 2.98063 2.98265 2.98899 2.99850 3.00360 Alpha virt. eigenvalues -- 3.01183 3.01531 3.02078 3.02814 3.03193 Alpha virt. eigenvalues -- 3.03407 3.03899 3.04291 3.04751 3.05244 Alpha virt. eigenvalues -- 3.05925 3.06712 3.06851 3.07655 3.07816 Alpha virt. eigenvalues -- 3.08528 3.08829 3.10432 3.11505 3.11857 Alpha virt. eigenvalues -- 3.12342 3.13063 3.13119 3.13810 3.14289 Alpha virt. eigenvalues -- 3.14473 3.15292 3.15815 3.16420 3.17120 Alpha virt. eigenvalues -- 3.18007 3.18878 3.18947 3.19635 3.20208 Alpha virt. eigenvalues -- 3.20615 3.21237 3.22018 3.22421 3.22640 Alpha virt. eigenvalues -- 3.23276 3.24381 3.25321 3.25647 3.26245 Alpha virt. eigenvalues -- 3.26608 3.27147 3.27970 3.28471 3.28761 Alpha virt. eigenvalues -- 3.29354 3.29899 3.30460 3.30998 3.31592 Alpha virt. eigenvalues -- 3.32105 3.33515 3.34075 3.34401 3.34895 Alpha virt. eigenvalues -- 3.35995 3.36478 3.37180 3.37657 3.38172 Alpha virt. eigenvalues -- 3.38652 3.38739 3.39699 3.40399 3.41466 Alpha virt. eigenvalues -- 3.41874 3.42462 3.43551 3.44139 3.44667 Alpha virt. eigenvalues -- 3.45036 3.45788 3.46347 3.46887 3.47215 Alpha virt. eigenvalues -- 3.48126 3.48706 3.49465 3.49494 3.50559 Alpha virt. eigenvalues -- 3.51038 3.51380 3.52282 3.52855 3.53491 Alpha virt. eigenvalues -- 3.54663 3.55571 3.55975 3.56417 3.57067 Alpha virt. eigenvalues -- 3.58113 3.58466 3.58980 3.60169 3.60479 Alpha virt. eigenvalues -- 3.61580 3.62603 3.63117 3.63724 3.64197 Alpha virt. eigenvalues -- 3.65544 3.66435 3.66946 3.67293 3.68316 Alpha virt. eigenvalues -- 3.68812 3.69389 3.70020 3.70649 3.71759 Alpha virt. eigenvalues -- 3.72843 3.73329 3.73895 3.74527 3.75092 Alpha virt. eigenvalues -- 3.76138 3.76756 3.77125 3.77699 3.78867 Alpha virt. eigenvalues -- 3.79241 3.80294 3.80376 3.80653 3.81083 Alpha virt. eigenvalues -- 3.81654 3.82806 3.83693 3.84306 3.84708 Alpha virt. eigenvalues -- 3.84987 3.85170 3.85873 3.87264 3.87949 Alpha virt. eigenvalues -- 3.88279 3.88410 3.89371 3.89987 3.91071 Alpha virt. eigenvalues -- 3.91783 3.91829 3.93454 3.94102 3.94671 Alpha virt. eigenvalues -- 3.94915 3.96007 3.96390 3.97136 3.97675 Alpha virt. eigenvalues -- 3.98343 3.99075 3.99851 4.00821 4.01897 Alpha virt. eigenvalues -- 4.03260 4.03828 4.04028 4.05077 4.05743 Alpha virt. eigenvalues -- 4.06731 4.07058 4.07642 4.07968 4.09068 Alpha virt. eigenvalues -- 4.09847 4.10135 4.10836 4.11240 4.11910 Alpha virt. eigenvalues -- 4.13062 4.14043 4.15072 4.15210 4.16617 Alpha virt. eigenvalues -- 4.17266 4.17686 4.18412 4.19066 4.19940 Alpha virt. eigenvalues -- 4.20518 4.20853 4.21062 4.21965 4.22859 Alpha virt. eigenvalues -- 4.23427 4.23598 4.23917 4.25163 4.25491 Alpha virt. eigenvalues -- 4.26203 4.26389 4.27305 4.28166 4.29311 Alpha virt. eigenvalues -- 4.29530 4.29988 4.30931 4.31496 4.32047 Alpha virt. eigenvalues -- 4.32835 4.34219 4.35254 4.35476 4.36905 Alpha virt. eigenvalues -- 4.37266 4.38664 4.39926 4.40341 4.42378 Alpha virt. eigenvalues -- 4.42769 4.43439 4.44934 4.46065 4.47615 Alpha virt. eigenvalues -- 4.48906 4.50169 4.50319 4.51048 4.51658 Alpha virt. eigenvalues -- 4.52387 4.52839 4.53781 4.54278 4.55690 Alpha virt. eigenvalues -- 4.56512 4.57544 4.59111 4.59838 4.61848 Alpha virt. eigenvalues -- 4.62834 4.64095 4.65114 4.66139 4.67257 Alpha virt. eigenvalues -- 4.67818 4.68436 4.68994 4.69288 4.70979 Alpha virt. eigenvalues -- 4.71479 4.71796 4.72652 4.73316 4.73585 Alpha virt. eigenvalues -- 4.74123 4.75923 4.76857 4.77610 4.77799 Alpha virt. eigenvalues -- 4.80227 4.80721 4.81705 4.82206 4.83631 Alpha virt. eigenvalues -- 4.85603 4.86355 4.88813 4.90261 4.90864 Alpha virt. eigenvalues -- 4.92112 4.93233 4.94585 4.95614 4.96150 Alpha virt. eigenvalues -- 4.96373 4.97723 4.98341 4.99778 5.00660 Alpha virt. eigenvalues -- 5.01606 5.02511 5.03042 5.04998 5.06735 Alpha virt. eigenvalues -- 5.08154 5.11056 5.11265 5.12797 5.13470 Alpha virt. eigenvalues -- 5.14301 5.15047 5.16701 5.17338 5.18985 Alpha virt. eigenvalues -- 5.20198 5.20406 5.22685 5.24146 5.24853 Alpha virt. eigenvalues -- 5.25117 5.26496 5.26919 5.29146 5.29914 Alpha virt. eigenvalues -- 5.30962 5.31737 5.32537 5.33897 5.34818 Alpha virt. eigenvalues -- 5.36118 5.37521 5.38473 5.38780 5.40705 Alpha virt. eigenvalues -- 5.41793 5.43298 5.44418 5.45914 5.47916 Alpha virt. eigenvalues -- 5.49946 5.51360 5.52817 5.54050 5.55087 Alpha virt. eigenvalues -- 5.55234 5.56445 5.56785 5.59433 5.60372 Alpha virt. eigenvalues -- 5.62200 5.63910 5.64936 5.67164 5.68162 Alpha virt. eigenvalues -- 5.69989 5.71240 5.73544 5.74311 5.76348 Alpha virt. eigenvalues -- 5.78846 5.80166 5.84945 5.86273 5.89466 Alpha virt. eigenvalues -- 5.91576 5.94153 5.96899 6.00157 6.04258 Alpha virt. eigenvalues -- 6.05740 6.09210 6.09725 6.18122 6.25629 Alpha virt. eigenvalues -- 6.26924 6.31711 6.37792 6.40292 6.43060 Alpha virt. eigenvalues -- 6.49359 6.57868 6.67010 6.71234 6.78927 Alpha virt. eigenvalues -- 6.81401 6.83716 6.85614 6.90608 6.90959 Alpha virt. eigenvalues -- 6.92455 6.93953 7.05923 7.16889 7.28588 Alpha virt. eigenvalues -- 7.34156 7.41628 7.46830 7.47541 7.58229 Alpha virt. eigenvalues -- 8.13311 8.13504 8.16824 8.19933 8.27258 Alpha virt. eigenvalues -- 10.78115 10.82658 10.98303 22.61759 22.79347 Alpha virt. eigenvalues -- 22.98145 23.07400 23.11105 23.13731 23.15862 Alpha virt. eigenvalues -- 23.20968 23.21857 23.25943 23.27509 23.28825 Alpha virt. eigenvalues -- 23.34430 23.40467 23.49197 23.55753 24.02042 Alpha virt. eigenvalues -- 24.05783 24.85652 44.25139 44.31592 44.45731 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.377221 0.064710 0.200124 -0.258806 0.138343 0.302114 2 C 0.064710 6.189269 -0.248746 0.293835 -0.265171 0.140960 3 C 0.200124 -0.248746 5.689651 0.020498 0.268127 -0.252520 4 C -0.258806 0.293835 0.020498 5.510559 0.138784 0.165728 5 C 0.138343 -0.265171 0.268127 0.138784 5.241192 0.282981 6 C 0.302114 0.140960 -0.252520 0.165728 0.282981 5.155129 7 C -0.080789 0.192782 -0.042330 -0.007271 -0.001670 0.004363 8 O 0.035423 -0.133143 0.002934 -0.000355 0.000532 0.000226 9 C -0.003353 0.003656 0.001215 0.000090 -0.000031 0.000019 10 C 0.001205 -0.001972 0.003158 -0.000208 0.000076 -0.000118 11 C 0.028842 0.089643 -0.085940 0.012902 -0.002814 0.001554 12 C -0.008102 -0.049171 -0.012782 -0.006960 0.001483 -0.000548 13 O 0.005418 -0.155046 0.367041 -0.079619 0.011382 -0.002073 14 H 0.440274 -0.059259 0.015028 -0.006876 0.013595 -0.039022 15 H -0.011963 0.039123 -0.108430 0.453495 -0.073785 0.023730 16 H 0.008737 -0.003480 0.010612 -0.035862 0.426005 -0.036922 17 H -0.000171 -0.000303 0.000005 -0.000002 -0.000001 0.000003 18 H 0.001273 -0.002789 0.000603 -0.000068 0.000013 0.000010 19 H -0.000965 0.002736 -0.000012 0.000007 -0.000006 -0.000046 20 H -0.000641 0.003070 0.000262 0.000140 -0.000025 0.000050 21 H -0.044618 0.012934 -0.004417 0.011999 -0.040439 0.434082 22 H 0.000648 -0.003093 0.000276 -0.000015 0.000003 0.000022 23 H -0.003425 0.004160 -0.000649 0.006105 -0.001174 0.000964 24 C 0.001902 -0.019665 0.017408 -0.004213 0.001107 -0.000601 25 C -0.000148 0.002387 -0.000460 0.000787 -0.000138 0.000049 26 C -0.000183 -0.003647 0.005164 0.000321 0.000004 -0.000003 27 C 0.000029 -0.000748 0.000047 -0.000228 0.000045 -0.000011 28 H -0.000095 0.000269 0.000179 0.000816 -0.000096 0.000026 29 C 0.000007 -0.000095 -0.000250 -0.000041 0.000003 -0.000001 30 H -0.000009 -0.000190 0.000239 0.000004 0.000001 -0.000000 31 C -0.000003 0.000058 0.000127 0.000022 -0.000003 0.000001 32 H 0.000000 -0.000002 -0.000002 -0.000002 0.000000 -0.000000 33 H 0.000000 0.000001 -0.000004 -0.000000 0.000000 -0.000000 34 H 0.001048 0.008847 -0.028616 -0.013226 0.003884 -0.000728 35 Cl -0.000558 0.000719 -0.004820 -0.006502 -0.005855 0.000634 36 H 0.000510 -0.072670 0.009676 0.001136 -0.000337 0.001002 37 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 40 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.080789 0.035423 -0.003353 0.001205 0.028842 -0.008102 2 C 0.192782 -0.133143 0.003656 -0.001972 0.089643 -0.049171 3 C -0.042330 0.002934 0.001215 0.003158 -0.085940 -0.012782 4 C -0.007271 -0.000355 0.000090 -0.000208 0.012902 -0.006960 5 C -0.001670 0.000532 -0.000031 0.000076 -0.002814 0.001483 6 C 0.004363 0.000226 0.000019 -0.000118 0.001554 -0.000548 7 C 4.934781 0.331162 -0.034051 -0.039056 0.114513 0.038451 8 O 0.331162 8.036385 0.288866 -0.059565 -0.108570 0.025535 9 C -0.034051 0.288866 4.707667 0.295193 -0.074895 0.010724 10 C -0.039056 -0.059565 0.295193 4.985647 0.301402 -0.029297 11 C 0.114513 -0.108570 -0.074895 0.301402 5.457364 0.018366 12 C 0.038451 0.025535 0.010724 -0.029297 0.018366 5.453156 13 O 0.004830 -0.000035 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0.000028 -0.000002 -0.000002 0.000024 -0.000001 0.006984 11 C -0.000380 0.000020 0.000118 -0.002116 -0.000087 -0.086351 12 C -0.004090 -0.000453 -0.000563 0.002610 -0.012839 0.012235 13 O 0.000079 -0.000000 -0.000003 0.311408 -0.056311 0.002436 14 H -0.000000 0.000000 0.000000 0.000036 -0.000002 0.001671 15 H 0.000015 -0.000002 -0.000000 0.000425 0.040903 0.000083 16 H -0.000000 0.000000 0.000000 -0.000033 -0.000180 -0.000001 17 H -0.000024 0.000000 0.000005 0.000003 -0.000000 -0.000061 18 H 0.000020 -0.000001 -0.000001 -0.000000 0.000000 0.000525 19 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.001559 20 H 0.000039 -0.000000 -0.000000 -0.000218 0.000011 -0.006584 21 H 0.000000 -0.000000 -0.000000 -0.000007 0.000003 0.000010 22 H 0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.008230 23 H 0.000689 -0.000076 0.000000 -0.000612 -0.000535 0.000849 24 C -0.130029 0.012401 0.008425 -0.000096 0.018477 0.000381 25 C 0.074675 -0.031922 -0.000244 0.001141 -0.034831 0.000096 26 C 0.160973 -0.006295 -0.026547 0.000969 0.007539 0.000524 27 C 0.275228 0.435794 0.003939 0.000191 0.030621 -0.000007 28 H 0.012166 -0.006536 0.000023 -0.000353 0.004183 0.000002 29 C 0.159584 0.017140 0.434145 -0.000231 0.000352 -0.000002 30 H 0.001030 0.000058 -0.002558 0.000163 0.000165 0.000128 31 C 4.923570 -0.068745 -0.039279 0.000069 -0.006771 0.000005 32 H -0.068745 0.486824 -0.000009 0.000005 0.000660 0.000000 33 H -0.039279 -0.000009 0.472265 -0.000003 0.000005 -0.000000 34 H 0.000069 0.000005 -0.000003 0.389559 0.092574 0.000042 35 Cl -0.006771 0.000660 0.000005 0.092574 17.748020 0.000002 36 H 0.000005 0.000000 -0.000000 0.000042 0.000002 0.611641 37 O 0.403286 0.010633 -0.008030 -0.000000 -0.000026 0.000000 38 C -0.057314 -0.000429 0.003476 -0.000000 -0.000023 0.000000 39 H 0.003292 -0.000216 -0.000519 -0.000000 0.000000 0.000000 40 H -0.008910 0.000177 0.001728 0.000000 0.000001 0.000000 41 H -0.007097 0.000117 0.001019 -0.000000 0.000001 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 4 C 0.000000 0.000000 0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000002 -0.000000 -0.000001 0.000001 12 C 0.000088 0.000061 -0.000001 0.000004 -0.000007 13 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H 0.000000 0.000001 0.000000 0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.001944 0.000879 -0.000074 0.000439 0.000069 25 C 0.001775 -0.000322 0.000106 -0.000528 0.000024 26 C 0.013607 -0.005645 0.000513 -0.002683 -0.001431 27 C -0.051167 0.001571 -0.001066 0.003079 0.001160 28 H -0.000135 0.000022 0.000000 -0.000003 -0.000001 29 C -0.083424 -0.007719 -0.000967 0.005067 0.003663 30 H -0.000075 -0.000097 0.000002 -0.000031 0.000011 31 C 0.403286 -0.057314 0.003292 -0.008910 -0.007097 32 H 0.010633 -0.000429 -0.000216 0.000177 0.000117 33 H -0.008030 0.003476 -0.000519 0.001728 0.001019 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000026 -0.000023 0.000000 0.000001 0.000001 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.822805 0.232395 -0.027324 -0.037396 -0.036819 38 C 0.232395 4.762873 0.404204 0.408724 0.410435 39 H -0.027324 0.404204 0.518985 -0.019027 -0.018769 40 H -0.037396 0.408724 -0.019027 0.544875 -0.032769 41 H -0.036819 0.410435 -0.018769 -0.032769 0.541017 Mulliken charges: 1 1 C -0.194002 2 C -0.029971 3 C 0.177607 4 C -0.196975 5 C -0.136014 6 C -0.181056 7 C 0.168481 8 O -0.348819 9 C 0.023653 10 C -0.185710 11 C 0.064410 12 C 0.105573 13 O -0.376825 14 H 0.143018 15 H 0.108885 16 H 0.149127 17 H 0.106004 18 H 0.102166 19 H 0.100737 20 H 0.085251 21 H 0.145038 22 H 0.084456 23 H 0.182972 24 C 0.004966 25 C -0.072956 26 C -0.153725 27 C -0.187995 28 H 0.147056 29 C -0.156089 30 H 0.158335 31 C 0.307752 32 H 0.150861 33 H 0.152609 34 H 0.236375 35 Cl -0.816567 36 H 0.105223 37 O -0.238244 38 C -0.153095 39 H 0.140860 40 H 0.137253 41 H 0.139375 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050983 2 C -0.029971 3 C 0.177607 4 C -0.088090 5 C 0.013113 6 C -0.036018 7 C 0.273704 8 O -0.348819 9 C 0.208846 10 C 0.022460 11 C 0.149662 12 C 0.288545 13 O -0.140450 24 C 0.004966 25 C 0.074100 26 C 0.004610 27 C -0.037134 29 C -0.003479 31 C 0.307752 35 Cl -0.816567 37 O -0.238244 38 C 0.264393 Electronic spatial extent (au): = 8740.0882 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.8355 Y= 15.8699 Z= 2.2354 Tot= 17.4234 Quadrupole moment (field-independent basis, Debye-Ang): XX= -96.9021 YY= -171.8663 ZZ= -133.7890 XY= -14.8393 XZ= 8.9846 YZ= -13.2641 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 37.2837 YY= -37.6805 ZZ= 0.3968 XY= -14.8393 XZ= 8.9846 YZ= -13.2641 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -334.4526 YYY= 382.7076 ZZZ= 16.7261 XYY= 50.6938 XXY= 72.5789 XXZ= -18.8696 XZZ= -26.6428 YZZ= 70.4310 YYZ= 39.5630 XYZ= 13.6077 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6133.5549 YYYY= -3774.9752 ZZZZ= -548.9844 XXXY= -149.4199 XXXZ= 395.5278 YYYX= -149.1818 YYYZ= -123.7315 ZZZX= -19.5731 ZZZY= -28.5539 XXYY= -1854.7985 XXZZ= -1394.5531 YYZZ= -649.4944 XXYZ= -59.0050 YYXZ= 3.8689 ZZXY= 31.9689 N-N= 1.904534534493D+03 E-N=-7.054734557492D+03 KE= 1.378342116170D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 591.180 21.201 364.546 21.093 -29.405 286.411 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53935 LenP2D= 109300. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068347 0.000025954 0.000047678 2 6 -0.000002830 0.000006130 -0.000010366 3 6 0.000001077 -0.000010671 -0.000026128 4 6 0.000009308 0.000007419 0.000021353 5 6 -0.000052615 0.000030848 0.000076409 6 6 -0.000060741 0.000046700 0.000104380 7 6 -0.000016273 -0.000010289 -0.000082749 8 8 -0.000054314 -0.000009872 -0.000181014 9 6 0.000032351 0.000006205 -0.000074610 10 6 0.000089693 -0.000008709 0.000032857 11 6 0.000008743 0.000034211 -0.000004980 12 6 0.000007266 0.000008898 -0.000001285 13 8 0.000039741 -0.000029768 -0.000079319 14 1 -0.000076253 0.000037693 0.000063630 15 1 0.000016815 -0.000004080 0.000001112 16 1 -0.000044958 0.000044403 0.000118658 17 1 0.000116284 -0.000025078 0.000123131 18 1 0.000166961 -0.000042111 -0.000041219 19 1 0.000080629 -0.000029956 -0.000126427 20 1 -0.000010777 0.000065684 0.000039526 21 1 -0.000102764 0.000062130 0.000152747 22 1 -0.000041944 0.000001306 -0.000013418 23 1 0.000002363 -0.000008735 -0.000044544 24 6 -0.000010658 0.000013132 0.000000448 25 6 0.000023616 -0.000033131 -0.000042563 26 6 -0.000007273 0.000055030 0.000037582 27 6 0.000013570 -0.000056270 -0.000040618 28 1 0.000024996 -0.000064849 -0.000073841 29 6 -0.000021451 0.000035132 0.000043993 30 1 -0.000032931 0.000093937 0.000077598 31 6 0.000013387 -0.000015232 -0.000005767 32 1 0.000037786 -0.000093331 -0.000078621 33 1 -0.000019655 0.000070687 0.000075711 34 1 0.000022784 -0.000024053 -0.000087705 35 17 0.000007060 -0.000021270 -0.000069204 36 1 -0.000085167 -0.000082987 -0.000026370 37 8 0.000014824 -0.000035125 -0.000018298 38 6 -0.000006176 -0.000007916 0.000013969 39 1 0.000015052 -0.000050896 -0.000001331 40 1 -0.000030133 -0.000033898 0.000080916 41 1 0.000000955 0.000052727 0.000018674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181014 RMS 0.000055766 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 40 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09997 NET REACTION COORDINATE UP TO THIS POINT = 2.19768 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.179559 -0.387490 0.315610 2 6 0 2.924410 -0.320963 -0.281340 3 6 0 2.209390 -1.509437 -0.473159 4 6 0 2.731741 -2.734116 -0.063613 5 6 0 3.990884 -2.777855 0.520439 6 6 0 4.717229 -1.607252 0.712257 7 6 0 2.342213 0.970603 -0.792327 8 8 0 3.146460 2.065807 -0.365550 9 6 0 2.312672 3.193315 -0.124053 10 6 0 1.043768 2.607960 0.476475 11 6 0 0.860250 1.332806 -0.391604 12 6 0 0.098655 0.336301 0.363331 13 8 0 0.984266 -1.389863 -1.046032 14 1 0 4.734458 0.526606 0.462810 15 1 0 2.147423 -3.631429 -0.209844 16 1 0 4.402921 -3.730335 0.825725 17 1 0 0.179398 3.263400 0.406592 18 1 0 1.205691 2.347430 1.521968 19 1 0 2.842504 3.864472 0.548098 20 1 0 0.331793 1.612779 -1.298028 21 1 0 5.698169 -1.642535 1.165558 22 1 0 2.093117 3.719595 -1.059221 23 1 0 0.637597 -0.176499 1.151405 24 6 0 -1.275189 0.143523 0.327715 25 6 0 -1.875568 -0.706140 1.301194 26 6 0 -2.118202 0.748666 -0.642284 27 6 0 -3.224019 -0.906522 1.326074 28 1 0 -1.242617 -1.186456 2.033390 29 6 0 -3.468622 0.533618 -0.640843 30 1 0 -1.692380 1.381244 -1.405895 31 6 0 -4.039233 -0.293831 0.351666 32 1 0 -3.690865 -1.538909 2.066436 33 1 0 -4.086662 0.993621 -1.394249 34 1 0 0.415689 -2.208882 -0.904889 35 17 0 -0.819519 -3.681663 -0.586040 36 1 0 2.343649 0.931229 -1.887436 37 8 0 -5.334348 -0.553674 0.438092 38 6 0 -6.248473 0.007997 -0.520178 39 1 0 -7.228958 -0.345169 -0.222146 40 1 0 -6.217112 1.095523 -0.484396 41 1 0 -6.012139 -0.347477 -1.521707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391464 0.000000 3 C 2.400518 1.400185 0.000000 4 C 2.783278 2.430603 1.392989 0.000000 5 C 2.406532 2.795807 2.402050 1.388694 0.000000 6 C 1.390768 2.419912 2.775615 2.411215 1.390929 7 C 2.539248 1.506055 2.504018 3.795747 4.300280 8 O 2.747715 2.398555 3.697573 4.827257 4.995907 9 C 4.062110 3.570590 4.716822 5.942534 6.235915 10 C 4.339560 3.562259 4.383313 5.628385 6.139579 11 C 3.804915 2.647238 3.147248 4.488865 5.246925 12 C 4.144867 2.971950 2.926032 4.067294 4.987193 13 O 3.615068 2.343387 1.357722 2.413677 3.663347 14 H 1.079422 2.132699 3.376015 3.862680 3.387578 15 H 3.863783 3.401177 2.139165 1.080732 2.158761 16 H 3.388911 3.877551 3.380987 2.139210 1.081754 17 H 5.416509 4.566837 5.260684 6.534963 7.144029 18 H 4.216513 3.650513 4.456834 5.537599 5.918523 19 H 4.463289 4.267616 5.506605 6.627807 6.740924 20 H 4.627117 3.390381 3.735507 5.116545 5.997787 21 H 2.145629 3.396145 3.856772 3.391475 2.149407 22 H 4.807447 4.197887 5.263057 6.561209 6.950806 23 H 3.645349 2.702433 2.624208 3.521805 4.290654 24 C 5.480548 4.268880 3.939031 4.948680 6.025208 25 C 6.143083 5.068783 4.525538 5.215618 6.270314 26 C 6.470719 5.167430 4.884228 5.998882 7.149071 27 C 7.490220 6.381994 5.755231 6.382978 7.497051 28 H 5.743614 4.844705 4.278254 4.752704 5.675483 29 C 7.762597 6.459908 6.036721 7.032480 8.243704 30 H 6.369589 5.047463 4.944677 6.189568 7.301257 31 C 8.219405 6.992408 6.418982 7.209268 8.407238 32 H 8.144614 7.124417 6.423661 6.871353 7.933119 33 H 8.553449 7.219546 6.837688 7.883986 9.117939 34 H 4.355893 3.201053 1.973063 2.519467 3.890670 35 Cl 6.054365 5.040254 3.729021 3.712442 5.018082 36 H 3.156422 2.117738 2.824014 4.112384 4.718956 37 O 9.516146 8.293300 7.658448 8.370652 9.587164 38 C 10.468945 9.181887 8.593036 9.400632 10.662472 39 H 11.421262 10.153570 9.513198 10.244400 11.504532 40 H 10.532336 9.252842 8.819970 9.742954 10.964303 41 H 10.356063 9.022257 8.369178 9.180279 10.494645 6 7 8 9 10 6 C 0.000000 7 C 3.814421 0.000000 8 O 4.137673 1.424227 0.000000 9 C 5.433852 2.321188 1.422954 0.000000 10 C 5.596241 2.444741 2.329002 1.520984 0.000000 11 C 4.973804 1.577335 2.400984 2.375417 1.553467 12 C 5.022984 2.602199 3.579325 3.647183 2.463022 13 O 4.132052 2.734993 4.132770 4.860065 4.278336 14 H 2.148457 2.737762 2.361580 3.649766 4.237147 15 H 3.398745 4.642836 5.786261 6.827283 6.373309 16 H 2.149220 5.381768 6.049222 7.294391 7.181913 17 H 6.663977 3.372254 3.291488 2.199399 1.087024 18 H 5.350331 2.922893 2.721879 2.156459 1.089565 19 H 5.786303 3.228237 2.040182 1.087640 2.195313 20 H 5.800164 2.170234 2.999517 2.792883 2.155495 21 H 1.081189 4.682333 4.754714 6.042361 6.340741 22 H 6.196725 2.773129 2.079838 1.095315 2.166847 23 H 4.345492 2.828366 3.691000 3.973452 2.893738 24 C 6.254771 3.876101 4.871014 4.730547 3.387203 25 C 6.680106 4.998397 5.973482 5.897324 4.492877 26 C 7.355831 4.468454 5.433977 5.086995 3.834925 27 C 7.995700 6.244531 7.230445 7.040347 5.593516 28 H 6.119005 5.048622 5.966248 6.039622 4.695651 29 C 8.568685 5.829212 6.795785 6.384702 5.090478 30 H 7.382463 4.101589 4.996530 4.578991 3.540432 31 C 8.861757 6.605329 7.597136 7.261763 5.854304 32 H 8.516720 7.132196 8.102935 7.952022 6.491630 33 H 9.418620 6.457034 7.384163 6.885022 5.694473 34 H 4.634692 3.719314 5.101075 5.778580 5.050210 35 Cl 6.053457 5.628737 6.986488 7.568975 6.645310 36 H 4.340066 1.095817 2.061046 2.868364 3.176349 37 O 10.110360 7.922559 8.912442 8.534216 7.118832 38 C 11.152334 8.648732 9.618901 9.143105 7.805761 39 H 12.048956 9.678000 10.652825 10.177092 8.811756 40 H 11.326817 8.565773 9.414460 8.791348 7.478711 41 H 11.031635 8.489083 9.541518 9.153858 7.906527 11 12 13 14 15 11 C 0.000000 12 C 1.463890 0.000000 13 O 2.802959 2.397968 0.000000 14 H 4.048391 4.640773 4.473634 0.000000 15 H 5.131616 4.502095 2.660219 4.943123 0.000000 16 H 6.298238 5.939532 4.546261 4.285226 2.483839 17 H 2.197242 2.928532 4.940727 5.314299 7.196651 18 H 2.193297 2.571500 4.539936 4.109674 6.295459 19 H 3.349881 4.473347 5.796752 3.837723 7.566119 20 H 1.085936 2.108048 3.083031 4.864544 5.655297 21 H 5.889216 5.992822 5.213047 2.475432 4.295955 22 H 2.768111 4.177106 5.228412 4.414572 7.400132 23 H 2.169897 1.083735 2.534001 4.213406 4.008631 24 C 2.547923 1.387761 3.056729 6.023360 5.123818 25 C 3.808880 2.421534 3.762392 6.776060 5.198558 26 C 3.045528 2.468960 3.789674 6.944746 6.129258 27 C 4.964500 3.675820 4.854912 8.132431 6.215831 28 H 4.080358 2.628097 3.805683 6.413012 4.743666 29 C 4.409076 3.711168 4.867460 8.276993 7.005237 30 H 2.747190 2.725779 3.869491 6.747348 6.426625 31 C 5.215682 4.185609 5.328263 8.812669 7.051920 32 H 5.916194 4.558228 5.618409 8.821793 6.606490 33 H 5.058882 4.586724 5.613961 9.026568 7.852244 34 H 3.606196 2.861267 1.006973 5.292000 2.346408 35 Cl 5.291911 4.229466 2.952555 7.046721 2.991119 36 H 2.144586 3.234175 2.818395 3.376884 4.865251 37 O 6.528418 5.505921 6.544212 10.126621 8.115990 38 C 7.232261 6.416729 7.385326 11.039022 9.156026 39 H 8.263147 7.382486 8.320290 12.014678 9.935602 40 H 7.081946 6.417474 7.638875 11.007168 9.611707 41 H 7.164511 6.431386 7.089606 10.963196 8.892906 16 17 18 19 20 16 H 0.000000 17 H 8.180840 0.000000 18 H 6.902628 1.770972 0.000000 19 H 7.758419 2.733760 2.434953 0.000000 20 H 7.045090 2.377710 3.042333 3.844733 0.000000 21 H 2.480335 7.423009 6.019071 6.234036 6.742724 22 H 8.024318 2.453374 3.054980 1.779338 2.756441 23 H 5.187821 3.549309 2.613478 4.642741 3.048730 24 C 6.891715 3.443207 3.526785 5.554226 2.717378 25 C 6.985073 4.558558 4.343638 6.611948 4.123807 26 C 8.046214 3.564126 4.276482 5.977781 2.679397 27 C 8.148281 5.460490 5.499901 7.756954 5.086904 28 H 6.308873 4.946697 4.329447 6.663796 4.627400 29 C 9.071566 4.675134 5.460482 7.234534 4.004951 30 H 8.262025 3.214214 4.231396 5.527177 2.040225 31 C 9.127117 5.518492 5.987912 8.042908 5.046040 32 H 8.476502 6.387189 6.275057 8.613175 6.118377 33 H 9.965795 5.156956 6.192425 7.747764 4.462663 34 H 4.605200 5.632201 5.222425 6.699719 3.842746 35 Cl 5.410114 7.086399 6.700384 8.464091 5.464757 36 H 5.773389 3.922445 3.863239 3.845075 2.204423 37 O 10.249675 6.706149 7.236249 9.294784 6.309737 38 C 11.368324 7.264577 8.075139 9.932748 6.817644 39 H 12.159687 8.264431 9.024152 10.942975 7.883910 40 H 11.738417 6.812406 7.790428 9.529415 6.619494 41 H 11.199448 7.422391 8.283933 10.021442 6.643651 21 22 23 24 25 21 H 0.000000 22 H 6.833629 0.000000 23 H 5.268667 4.710091 0.000000 24 C 7.247049 5.104642 2.107043 0.000000 25 C 7.632609 6.396027 2.572732 1.424796 0.000000 26 C 8.371487 5.170635 3.415798 1.420481 2.439762 27 C 8.953934 7.440601 3.933894 2.428426 1.363486 28 H 7.009683 6.690344 2.309353 2.163154 1.080482 29 C 9.593163 6.423273 4.536237 2.429285 2.801130 30 H 8.389030 4.462965 3.794092 2.170577 3.423312 31 C 9.863997 7.463506 4.746166 2.798534 2.398552 32 H 9.432724 8.418792 4.629150 3.418950 2.138786 33 H 10.452026 6.762607 5.492555 3.404733 3.878601 34 H 5.701938 6.163151 2.899684 3.148363 3.517796 35 Cl 7.050277 7.967809 4.174695 3.959120 3.678400 36 H 5.215155 2.919537 3.656806 4.315480 5.536256 37 O 11.109962 8.698851 6.026209 4.120077 3.568102 38 C 12.177365 9.145964 7.088455 5.046865 4.790584 39 H 13.065967 10.204122 7.987351 5.999044 5.577603 40 H 12.336662 8.733618 7.161069 5.097884 5.028253 41 H 12.084282 9.080207 7.168943 5.108829 5.020820 26 27 28 29 30 26 C 0.000000 27 C 2.799448 0.000000 28 H 3.416223 2.122408 0.000000 29 C 1.367436 2.450020 3.881401 0.000000 30 H 1.079158 3.878589 4.315559 2.111590 0.000000 31 C 2.401061 1.410474 3.383200 1.412566 3.376776 32 H 3.878586 1.079812 2.473709 3.416741 4.957653 33 H 2.121389 3.428536 4.958835 1.077589 2.425485 34 H 3.903416 4.463274 3.525452 4.762236 4.193324 35 Cl 4.617094 4.139953 3.642319 4.978890 5.202602 36 H 4.635931 6.686023 5.720032 5.957733 4.089489 37 O 3.634129 2.316571 4.437077 2.413967 4.517536 38 C 4.197933 3.659551 5.745087 2.831680 4.840278 39 H 5.243359 4.330316 6.452247 3.884289 5.919077 40 H 4.116588 4.030458 6.024307 2.809699 4.626446 41 H 4.139765 4.024425 6.007574 2.832266 4.654268 31 32 33 34 35 31 C 0.000000 32 H 2.147560 0.000000 33 H 2.169793 4.306588 0.000000 34 H 5.009260 5.112868 5.546771 0.000000 35 Cl 4.766892 4.457763 5.760703 1.948457 0.000000 36 H 6.874266 7.625618 6.449498 3.813493 5.742651 37 O 1.323748 2.514602 2.703390 6.132392 5.587203 38 C 2.394150 3.952828 2.531577 7.033748 6.564409 39 H 3.241333 4.379580 3.611123 7.898113 7.235020 40 H 2.715227 4.452965 2.318843 7.422261 7.208734 41 H 2.721169 4.436506 2.349947 6.720287 6.241439 36 37 38 39 40 36 H 0.000000 37 O 8.158716 0.000000 38 C 8.749075 1.438535 0.000000 39 H 9.799857 2.017161 1.083928 0.000000 40 H 8.676528 2.085691 1.088567 1.779945 0.000000 41 H 8.460972 2.083922 1.088703 1.780313 1.788932 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3990040 0.1587671 0.1216663 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1904.5176893142 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1904.4265008898 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53935 LenP2D= 109302. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.13D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000033 -0.000404 -0.002590 Rot= 1.000000 0.000071 -0.000008 -0.000052 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26838243. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 2987. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2534 490. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 2987. Iteration 1 A^-1*A deviation from orthogonality is 4.10D-15 for 2984 1928. Error on total polarization charges = 0.01955 SCF Done: E(RB3LYP) = -1383.68577970 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.64080718D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41819 -19.20326 -19.15561 -19.14424 -10.28907 Alpha occ. eigenvalues -- -10.25987 -10.24744 -10.23985 -10.23871 -10.22804 Alpha occ. eigenvalues -- -10.22230 -10.21873 -10.21634 -10.21218 -10.20757 Alpha occ. eigenvalues -- -10.20196 -10.19485 -10.18633 -10.17893 -10.17797 Alpha occ. eigenvalues -- -10.17439 -10.17223 -9.35103 -7.10739 -7.10662 Alpha occ. eigenvalues -- -7.10656 -1.11559 -1.06261 -1.05760 -0.90315 Alpha occ. eigenvalues -- -0.86231 -0.85063 -0.79999 -0.79402 -0.78979 Alpha occ. eigenvalues -- -0.75133 -0.74475 -0.72865 -0.71076 -0.68904 Alpha occ. eigenvalues -- -0.65524 -0.64004 -0.62821 -0.61173 -0.60852 Alpha occ. eigenvalues -- -0.57792 -0.56899 -0.54821 -0.54261 -0.52589 Alpha occ. eigenvalues -- -0.50854 -0.50087 -0.49702 -0.49404 -0.47823 Alpha occ. eigenvalues -- -0.47318 -0.46438 -0.46142 -0.45007 -0.44266 Alpha occ. eigenvalues -- -0.43426 -0.43227 -0.42180 -0.41920 -0.41521 Alpha occ. eigenvalues -- -0.40459 -0.39393 -0.38774 -0.37934 -0.37096 Alpha occ. eigenvalues -- -0.36734 -0.36186 -0.35583 -0.34797 -0.34273 Alpha occ. eigenvalues -- -0.33708 -0.29910 -0.28325 -0.27541 -0.25996 Alpha occ. eigenvalues -- -0.25673 -0.25107 -0.24998 -0.23312 Alpha virt. eigenvalues -- -0.12936 -0.04137 -0.01981 -0.00631 -0.00173 Alpha virt. eigenvalues -- 0.02989 0.04191 0.04555 0.05223 0.05888 Alpha virt. eigenvalues -- 0.06289 0.07189 0.07498 0.08628 0.09057 Alpha virt. eigenvalues -- 0.09254 0.09672 0.09849 0.10499 0.11056 Alpha virt. eigenvalues -- 0.11518 0.11952 0.12168 0.12422 0.12631 Alpha virt. eigenvalues -- 0.13505 0.13751 0.14259 0.14540 0.15252 Alpha virt. eigenvalues -- 0.15737 0.16626 0.17339 0.17545 0.18327 Alpha virt. eigenvalues -- 0.18878 0.19347 0.19586 0.19898 0.20539 Alpha virt. eigenvalues -- 0.21028 0.21385 0.21925 0.22002 0.22377 Alpha virt. eigenvalues -- 0.22813 0.23079 0.23684 0.24350 0.24555 Alpha virt. eigenvalues -- 0.25085 0.25491 0.25663 0.26960 0.27264 Alpha virt. eigenvalues -- 0.27953 0.28105 0.28823 0.29053 0.29958 Alpha virt. eigenvalues -- 0.30341 0.31031 0.31196 0.31638 0.32092 Alpha virt. eigenvalues -- 0.32485 0.32947 0.33390 0.33573 0.33812 Alpha virt. eigenvalues -- 0.34874 0.35115 0.35584 0.36096 0.36377 Alpha virt. eigenvalues -- 0.36626 0.37044 0.37301 0.37831 0.37999 Alpha virt. eigenvalues -- 0.38270 0.38754 0.39130 0.39676 0.39766 Alpha virt. eigenvalues -- 0.40533 0.40785 0.40991 0.41565 0.41771 Alpha virt. eigenvalues -- 0.41993 0.42325 0.42392 0.43291 0.43497 Alpha virt. eigenvalues -- 0.43736 0.43931 0.44138 0.44516 0.44681 Alpha virt. eigenvalues -- 0.45385 0.45832 0.46051 0.46416 0.46595 Alpha virt. eigenvalues -- 0.46816 0.47591 0.48273 0.48771 0.49146 Alpha virt. eigenvalues -- 0.49556 0.50060 0.50385 0.50560 0.51216 Alpha virt. eigenvalues -- 0.51659 0.51818 0.52448 0.52975 0.53430 Alpha virt. eigenvalues -- 0.54099 0.54627 0.56557 0.57352 0.58157 Alpha virt. eigenvalues -- 0.58649 0.58747 0.59538 0.60073 0.60739 Alpha virt. eigenvalues -- 0.61232 0.61591 0.61616 0.62357 0.63146 Alpha virt. eigenvalues -- 0.63540 0.63879 0.65195 0.65320 0.65945 Alpha virt. eigenvalues -- 0.66637 0.66970 0.67280 0.67652 0.68282 Alpha virt. eigenvalues -- 0.68685 0.69195 0.70272 0.70544 0.71505 Alpha virt. eigenvalues -- 0.71865 0.72376 0.72793 0.73272 0.74165 Alpha virt. eigenvalues -- 0.74416 0.75364 0.75633 0.76171 0.77213 Alpha virt. eigenvalues -- 0.77384 0.78255 0.78505 0.79443 0.79739 Alpha virt. eigenvalues -- 0.80629 0.81464 0.81748 0.82363 0.82696 Alpha virt. eigenvalues -- 0.83687 0.83989 0.84855 0.85355 0.85389 Alpha virt. eigenvalues -- 0.86639 0.86874 0.87772 0.88290 0.88743 Alpha virt. eigenvalues -- 0.89041 0.90421 0.91345 0.91443 0.92235 Alpha virt. eigenvalues -- 0.93046 0.93742 0.94243 0.94648 0.94835 Alpha virt. eigenvalues -- 0.95483 0.96045 0.96623 0.97285 0.97588 Alpha virt. eigenvalues -- 0.98147 0.98528 0.99053 0.99773 1.00296 Alpha virt. eigenvalues -- 1.00722 1.01491 1.01963 1.02443 1.03082 Alpha virt. eigenvalues -- 1.04098 1.04699 1.04968 1.05049 1.05707 Alpha virt. eigenvalues -- 1.06815 1.07101 1.07697 1.08823 1.09341 Alpha virt. eigenvalues -- 1.09959 1.10416 1.11969 1.12869 1.13156 Alpha virt. eigenvalues -- 1.13913 1.14103 1.15239 1.15427 1.16244 Alpha virt. eigenvalues -- 1.17134 1.17724 1.18100 1.18143 1.19337 Alpha virt. eigenvalues -- 1.20947 1.21213 1.21547 1.21939 1.22425 Alpha virt. eigenvalues -- 1.23191 1.23768 1.23907 1.24810 1.24889 Alpha virt. eigenvalues -- 1.25571 1.26721 1.27702 1.28638 1.29366 Alpha virt. eigenvalues -- 1.29853 1.30002 1.30138 1.31133 1.31601 Alpha virt. eigenvalues -- 1.32129 1.32986 1.33249 1.34289 1.34392 Alpha virt. eigenvalues -- 1.35109 1.35446 1.35819 1.36558 1.37198 Alpha virt. eigenvalues -- 1.37632 1.38350 1.38723 1.39681 1.39959 Alpha virt. eigenvalues -- 1.40463 1.41402 1.41534 1.41751 1.42235 Alpha virt. eigenvalues -- 1.43561 1.43727 1.44799 1.45280 1.45815 Alpha virt. eigenvalues -- 1.46980 1.47522 1.47880 1.47920 1.48612 Alpha virt. eigenvalues -- 1.49091 1.49834 1.50734 1.51046 1.51883 Alpha virt. eigenvalues -- 1.52792 1.53203 1.53356 1.54776 1.55160 Alpha virt. eigenvalues -- 1.55358 1.56150 1.57211 1.57753 1.58300 Alpha virt. eigenvalues -- 1.58602 1.59230 1.59641 1.60758 1.61957 Alpha virt. eigenvalues -- 1.62243 1.63706 1.64320 1.64902 1.65979 Alpha virt. eigenvalues -- 1.66696 1.66983 1.67173 1.67675 1.68604 Alpha virt. eigenvalues -- 1.70337 1.70439 1.71293 1.72448 1.73329 Alpha virt. eigenvalues -- 1.74310 1.75601 1.76005 1.76593 1.78315 Alpha virt. eigenvalues -- 1.79343 1.80182 1.81626 1.82134 1.83540 Alpha virt. eigenvalues -- 1.83939 1.84030 1.85091 1.86444 1.86715 Alpha virt. eigenvalues -- 1.88174 1.88766 1.89356 1.90615 1.91373 Alpha virt. eigenvalues -- 1.91645 1.91786 1.93023 1.94241 1.95605 Alpha virt. eigenvalues -- 1.95651 1.97083 1.97967 1.98244 1.99540 Alpha virt. eigenvalues -- 1.99669 2.00563 2.02247 2.02840 2.03195 Alpha virt. eigenvalues -- 2.04349 2.05780 2.06725 2.07264 2.08099 Alpha virt. eigenvalues -- 2.10158 2.10533 2.11824 2.13001 2.14139 Alpha virt. eigenvalues -- 2.15147 2.15598 2.16485 2.16765 2.16965 Alpha virt. eigenvalues -- 2.17383 2.17854 2.18336 2.18980 2.19690 Alpha virt. eigenvalues -- 2.20037 2.20593 2.22032 2.24063 2.24541 Alpha virt. eigenvalues -- 2.25374 2.25744 2.26176 2.27961 2.28324 Alpha virt. eigenvalues -- 2.28597 2.29708 2.31377 2.31651 2.32471 Alpha virt. eigenvalues -- 2.33651 2.34443 2.35495 2.36657 2.37419 Alpha virt. eigenvalues -- 2.38454 2.39459 2.40373 2.41249 2.42051 Alpha virt. eigenvalues -- 2.43297 2.44999 2.45901 2.48158 2.49282 Alpha virt. eigenvalues -- 2.49643 2.51569 2.51819 2.53323 2.54417 Alpha virt. eigenvalues -- 2.54780 2.56738 2.58006 2.59276 2.59667 Alpha virt. eigenvalues -- 2.60854 2.61854 2.63277 2.64050 2.64708 Alpha virt. eigenvalues -- 2.66137 2.66894 2.67415 2.67838 2.68429 Alpha virt. eigenvalues -- 2.69048 2.70173 2.70891 2.71921 2.72273 Alpha virt. eigenvalues -- 2.72974 2.73471 2.74355 2.74881 2.75154 Alpha virt. eigenvalues -- 2.76082 2.76374 2.76770 2.77203 2.78053 Alpha virt. eigenvalues -- 2.78866 2.78909 2.79819 2.80486 2.81012 Alpha virt. eigenvalues -- 2.81807 2.82639 2.83328 2.83575 2.84296 Alpha virt. eigenvalues -- 2.84966 2.85377 2.85846 2.86375 2.86650 Alpha virt. eigenvalues -- 2.87725 2.88136 2.88852 2.89564 2.90832 Alpha virt. eigenvalues -- 2.91260 2.92112 2.93229 2.94035 2.94620 Alpha virt. eigenvalues -- 2.95324 2.95593 2.96420 2.97134 2.97437 Alpha virt. eigenvalues -- 2.98041 2.98274 2.98907 2.99860 3.00360 Alpha virt. eigenvalues -- 3.01207 3.01496 3.02056 3.02792 3.03197 Alpha virt. eigenvalues -- 3.03443 3.03889 3.04242 3.04731 3.05253 Alpha virt. eigenvalues -- 3.05919 3.06692 3.06885 3.07655 3.07806 Alpha virt. eigenvalues -- 3.08528 3.08813 3.10395 3.11513 3.11877 Alpha virt. eigenvalues -- 3.12297 3.13070 3.13120 3.13779 3.14305 Alpha virt. eigenvalues -- 3.14476 3.15281 3.15800 3.16416 3.17116 Alpha virt. eigenvalues -- 3.17978 3.18879 3.18947 3.19613 3.20212 Alpha virt. eigenvalues -- 3.20623 3.21247 3.21982 3.22391 3.22622 Alpha virt. eigenvalues -- 3.23311 3.24396 3.25292 3.25666 3.26266 Alpha virt. eigenvalues -- 3.26633 3.27142 3.27940 3.28468 3.28764 Alpha virt. eigenvalues -- 3.29335 3.29891 3.30452 3.31044 3.31590 Alpha virt. eigenvalues -- 3.32109 3.33498 3.34044 3.34407 3.34868 Alpha virt. eigenvalues -- 3.35974 3.36463 3.37183 3.37657 3.38164 Alpha virt. eigenvalues -- 3.38636 3.38764 3.39688 3.40405 3.41541 Alpha virt. eigenvalues -- 3.41881 3.42439 3.43557 3.44136 3.44637 Alpha virt. eigenvalues -- 3.45007 3.45788 3.46332 3.46886 3.47214 Alpha virt. eigenvalues -- 3.48106 3.48720 3.49468 3.49517 3.50483 Alpha virt. eigenvalues -- 3.51041 3.51373 3.52250 3.52837 3.53471 Alpha virt. eigenvalues -- 3.54641 3.55537 3.56031 3.56376 3.57028 Alpha virt. eigenvalues -- 3.58110 3.58442 3.59019 3.60158 3.60487 Alpha virt. eigenvalues -- 3.61568 3.62594 3.63087 3.63738 3.64209 Alpha virt. eigenvalues -- 3.65493 3.66457 3.66953 3.67252 3.68300 Alpha virt. eigenvalues -- 3.68837 3.69389 3.70080 3.70655 3.71732 Alpha virt. eigenvalues -- 3.72809 3.73301 3.73897 3.74494 3.75076 Alpha virt. eigenvalues -- 3.76124 3.76716 3.77113 3.77702 3.78868 Alpha virt. eigenvalues -- 3.79226 3.80305 3.80382 3.80637 3.81103 Alpha virt. eigenvalues -- 3.81635 3.82836 3.83704 3.84305 3.84644 Alpha virt. eigenvalues -- 3.84990 3.85155 3.85862 3.87256 3.87964 Alpha virt. eigenvalues -- 3.88270 3.88388 3.89364 3.89989 3.91063 Alpha virt. eigenvalues -- 3.91730 3.91819 3.93455 3.94073 3.94648 Alpha virt. eigenvalues -- 3.94901 3.95999 3.96382 3.97131 3.97691 Alpha virt. eigenvalues -- 3.98326 3.99061 3.99805 4.00859 4.01945 Alpha virt. eigenvalues -- 4.03261 4.03838 4.04042 4.05065 4.05700 Alpha virt. eigenvalues -- 4.06653 4.07025 4.07643 4.07967 4.09074 Alpha virt. eigenvalues -- 4.09840 4.10114 4.10852 4.11243 4.11895 Alpha virt. eigenvalues -- 4.13058 4.13997 4.15086 4.15214 4.16577 Alpha virt. eigenvalues -- 4.17224 4.17644 4.18443 4.19039 4.19930 Alpha virt. eigenvalues -- 4.20491 4.20893 4.21062 4.21951 4.22872 Alpha virt. eigenvalues -- 4.23449 4.23598 4.23894 4.25125 4.25530 Alpha virt. eigenvalues -- 4.26214 4.26369 4.27302 4.28165 4.29282 Alpha virt. eigenvalues -- 4.29477 4.30024 4.30931 4.31491 4.32054 Alpha virt. eigenvalues -- 4.32849 4.34247 4.35293 4.35447 4.36947 Alpha virt. eigenvalues -- 4.37248 4.38638 4.39868 4.40358 4.42414 Alpha virt. eigenvalues -- 4.42771 4.43435 4.44929 4.46041 4.47600 Alpha virt. eigenvalues -- 4.48934 4.50153 4.50313 4.51062 4.51681 Alpha virt. eigenvalues -- 4.52378 4.52812 4.53708 4.54209 4.55675 Alpha virt. eigenvalues -- 4.56525 4.57544 4.59129 4.59810 4.61828 Alpha virt. eigenvalues -- 4.62814 4.64108 4.65122 4.66133 4.67240 Alpha virt. eigenvalues -- 4.67867 4.68439 4.69008 4.69265 4.70975 Alpha virt. eigenvalues -- 4.71447 4.71786 4.72621 4.73292 4.73552 Alpha virt. eigenvalues -- 4.74099 4.75910 4.76850 4.77594 4.77754 Alpha virt. eigenvalues -- 4.80226 4.80731 4.81740 4.82203 4.83653 Alpha virt. eigenvalues -- 4.85662 4.86360 4.88803 4.90255 4.90854 Alpha virt. eigenvalues -- 4.92114 4.93246 4.94551 4.95588 4.96137 Alpha virt. eigenvalues -- 4.96340 4.97757 4.98285 4.99777 5.00641 Alpha virt. eigenvalues -- 5.01595 5.02501 5.03032 5.04955 5.06683 Alpha virt. eigenvalues -- 5.08107 5.11069 5.11252 5.12801 5.13457 Alpha virt. eigenvalues -- 5.14284 5.15007 5.16741 5.17350 5.18998 Alpha virt. eigenvalues -- 5.20226 5.20346 5.22700 5.24157 5.24897 Alpha virt. eigenvalues -- 5.25114 5.26480 5.26921 5.29157 5.29928 Alpha virt. eigenvalues -- 5.30963 5.31693 5.32577 5.33826 5.34822 Alpha virt. eigenvalues -- 5.36114 5.37524 5.38450 5.38774 5.40691 Alpha virt. eigenvalues -- 5.41803 5.43281 5.44401 5.45940 5.47905 Alpha virt. eigenvalues -- 5.50024 5.51299 5.52810 5.54058 5.55044 Alpha virt. eigenvalues -- 5.55218 5.56465 5.56815 5.59431 5.60411 Alpha virt. eigenvalues -- 5.62222 5.63919 5.64925 5.67171 5.68139 Alpha virt. eigenvalues -- 5.69956 5.71185 5.73553 5.74354 5.76330 Alpha virt. eigenvalues -- 5.78858 5.80154 5.84928 5.86304 5.89439 Alpha virt. eigenvalues -- 5.91609 5.94162 5.96907 6.00275 6.04289 Alpha virt. eigenvalues -- 6.05746 6.09243 6.09746 6.18205 6.25596 Alpha virt. eigenvalues -- 6.26821 6.31704 6.37688 6.40369 6.43070 Alpha virt. eigenvalues -- 6.49361 6.57925 6.66988 6.71136 6.78921 Alpha virt. eigenvalues -- 6.81384 6.83750 6.85561 6.90599 6.90946 Alpha virt. eigenvalues -- 6.92335 6.93928 7.06052 7.16844 7.28579 Alpha virt. eigenvalues -- 7.33977 7.41683 7.46888 7.47524 7.58223 Alpha virt. eigenvalues -- 8.13320 8.13497 8.16836 8.19918 8.27272 Alpha virt. eigenvalues -- 10.78130 10.82654 10.98238 22.61866 22.79381 Alpha virt. eigenvalues -- 22.98224 23.07345 23.11115 23.13719 23.15815 Alpha virt. eigenvalues -- 23.20969 23.21889 23.25936 23.27532 23.28848 Alpha virt. eigenvalues -- 23.34476 23.40484 23.49267 23.55739 24.02049 Alpha virt. eigenvalues -- 24.05794 24.85470 44.25116 44.31579 44.45717 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.376161 0.063072 0.202836 -0.260012 0.138989 0.301584 2 C 0.063072 6.199451 -0.257817 0.296850 -0.266744 0.142031 3 C 0.202836 -0.257817 5.698320 0.016701 0.270419 -0.254233 4 C -0.260012 0.296850 0.016701 5.513193 0.136685 0.166935 5 C 0.138989 -0.266744 0.270419 0.136685 5.243016 0.281963 6 C 0.301584 0.142031 -0.254233 0.166935 0.281963 5.156232 7 C -0.080243 0.194330 -0.041978 -0.007128 -0.001664 0.004319 8 O 0.035641 -0.133589 0.003033 -0.000360 0.000534 0.000271 9 C -0.003397 0.003918 0.001206 0.000093 -0.000033 0.000023 10 C 0.001179 -0.002214 0.003190 -0.000218 0.000079 -0.000126 11 C 0.028367 0.087820 -0.086073 0.013061 -0.002887 0.001640 12 C -0.007984 -0.048741 -0.012346 -0.006893 0.001500 -0.000577 13 O 0.005424 -0.155699 0.367650 -0.079621 0.011388 -0.002074 14 H 0.440014 -0.059522 0.015237 -0.006941 0.013629 -0.038922 15 H -0.012035 0.039415 -0.108853 0.453757 -0.074077 0.023823 16 H 0.008781 -0.003533 0.010690 -0.035993 0.426140 -0.037009 17 H -0.000169 -0.000281 0.000004 -0.000002 -0.000001 0.000003 18 H 0.001330 -0.002831 0.000617 -0.000071 0.000013 0.000012 19 H -0.000984 0.002779 -0.000015 0.000007 -0.000006 -0.000047 20 H -0.000621 0.003205 0.000212 0.000137 -0.000024 0.000048 21 H -0.044640 0.012931 -0.004445 0.012028 -0.040466 0.434135 22 H 0.000677 -0.003082 0.000279 -0.000016 0.000003 0.000021 23 H -0.003360 0.004302 -0.000789 0.006021 -0.001155 0.000960 24 C 0.001938 -0.020154 0.017701 -0.004258 0.001127 -0.000613 25 C -0.000146 0.002416 -0.000494 0.000783 -0.000139 0.000050 26 C -0.000180 -0.003622 0.005110 0.000315 0.000005 -0.000003 27 C 0.000029 -0.000758 0.000058 -0.000233 0.000046 -0.000011 28 H -0.000097 0.000268 0.000175 0.000835 -0.000099 0.000027 29 C 0.000007 -0.000096 -0.000246 -0.000041 0.000003 -0.000001 30 H -0.000008 -0.000189 0.000238 0.000004 0.000001 -0.000000 31 C -0.000003 0.000058 0.000125 0.000023 -0.000003 0.000001 32 H 0.000000 -0.000002 -0.000002 -0.000002 0.000000 -0.000000 33 H 0.000000 0.000001 -0.000004 -0.000000 0.000000 -0.000000 34 H 0.001058 0.008959 -0.028661 -0.013343 0.003902 -0.000733 35 Cl -0.000558 0.000702 -0.004949 -0.006411 -0.005873 0.000636 36 H 0.000957 -0.072668 0.009626 0.001087 -0.000328 0.000983 37 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 40 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.080243 0.035641 -0.003397 0.001179 0.028367 -0.007984 2 C 0.194330 -0.133589 0.003918 -0.002214 0.087820 -0.048741 3 C -0.041978 0.003033 0.001206 0.003190 -0.086073 -0.012346 4 C -0.007128 -0.000360 0.000093 -0.000218 0.013061 -0.006893 5 C -0.001664 0.000534 -0.000033 0.000079 -0.002887 0.001500 6 C 0.004319 0.000271 0.000023 -0.000126 0.001640 -0.000577 7 C 4.929786 0.330950 -0.034096 -0.038421 0.120824 0.035855 8 O 0.330950 8.036744 0.288774 -0.059928 -0.108134 0.025402 9 C -0.034096 0.288774 4.707569 0.295162 -0.074949 0.010625 10 C -0.038421 -0.059928 0.295162 4.985988 0.301255 -0.029524 11 C 0.120824 -0.108134 -0.074949 0.301255 5.447102 0.021514 12 C 0.035855 0.025402 0.010625 -0.029524 0.021514 5.453585 13 O 0.004952 -0.000041 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0.000030 -0.000002 -0.000002 0.000025 -0.000001 0.006939 11 C -0.000373 0.000020 0.000118 -0.002060 -0.000098 -0.083916 12 C -0.004012 -0.000456 -0.000566 0.002626 -0.012963 0.011761 13 O 0.000077 -0.000000 -0.000003 0.311654 -0.056153 0.002524 14 H -0.000000 0.000000 0.000000 0.000037 -0.000002 0.001702 15 H 0.000015 -0.000002 -0.000000 0.000429 0.040912 0.000083 16 H -0.000000 0.000000 0.000000 -0.000032 -0.000181 -0.000001 17 H -0.000023 0.000000 0.000005 0.000003 -0.000000 -0.000068 18 H 0.000020 -0.000001 -0.000001 -0.000000 0.000000 0.000531 19 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.001558 20 H 0.000037 -0.000000 0.000000 -0.000220 0.000011 -0.006648 21 H 0.000000 -0.000000 -0.000000 -0.000007 0.000003 0.000010 22 H 0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.008116 23 H 0.000684 -0.000076 0.000000 -0.000592 -0.000537 0.000839 24 C -0.129364 0.012398 0.008393 -0.000132 0.018851 0.000367 25 C 0.074261 -0.031889 -0.000234 0.001107 -0.035132 0.000099 26 C 0.159925 -0.006278 -0.026438 0.000963 0.007395 0.000532 27 C 0.276103 0.435764 0.003904 0.000197 0.030722 -0.000007 28 H 0.012149 -0.006536 0.000023 -0.000365 0.004309 0.000002 29 C 0.160598 0.017095 0.434046 -0.000229 0.000348 -0.000002 30 H 0.001029 0.000058 -0.002561 0.000161 0.000161 0.000132 31 C 4.921862 -0.068667 -0.039205 0.000067 -0.006758 0.000005 32 H -0.068667 0.486700 -0.000009 0.000006 0.000668 0.000000 33 H -0.039205 -0.000009 0.472162 -0.000003 0.000006 -0.000000 34 H 0.000067 0.000006 -0.000003 0.389890 0.092348 0.000048 35 Cl -0.006758 0.000668 0.000006 0.092348 17.748454 0.000002 36 H 0.000005 0.000000 -0.000000 0.000048 0.000002 0.611132 37 O 0.403348 0.010623 -0.008013 -0.000000 -0.000026 0.000000 38 C -0.057268 -0.000429 0.003480 -0.000000 -0.000023 0.000000 39 H 0.003286 -0.000216 -0.000517 -0.000000 0.000000 0.000000 40 H -0.008895 0.000176 0.001723 0.000000 0.000001 0.000000 41 H -0.007088 0.000117 0.001012 -0.000000 0.000001 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 4 C 0.000000 0.000000 0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000002 -0.000000 -0.000001 0.000001 12 C 0.000088 0.000061 -0.000001 0.000004 -0.000007 13 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H 0.000000 0.000001 0.000000 -0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.001942 0.000878 -0.000074 0.000438 0.000069 25 C 0.001784 -0.000319 0.000106 -0.000526 0.000023 26 C 0.013574 -0.005649 0.000513 -0.002676 -0.001428 27 C -0.051133 0.001583 -0.001066 0.003066 0.001162 28 H -0.000135 0.000022 0.000000 -0.000003 -0.000001 29 C -0.083303 -0.007693 -0.000964 0.005044 0.003647 30 H -0.000075 -0.000097 0.000002 -0.000031 0.000011 31 C 0.403348 -0.057268 0.003286 -0.008895 -0.007088 32 H 0.010623 -0.000429 -0.000216 0.000176 0.000117 33 H -0.008013 0.003480 -0.000517 0.001723 0.001012 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000026 -0.000023 0.000000 0.000001 0.000001 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.822230 0.232300 -0.027315 -0.037348 -0.036788 38 C 0.232300 4.762956 0.404201 0.408733 0.410418 39 H -0.027315 0.404201 0.518882 -0.019018 -0.018752 40 H -0.037348 0.408733 -0.019018 0.544631 -0.032718 41 H -0.036788 0.410418 -0.018752 -0.032718 0.540852 Mulliken charges: 1 1 C -0.193605 2 C -0.030963 3 C 0.177478 4 C -0.196969 5 C -0.135944 6 C -0.181349 7 C 0.170534 8 O -0.349331 9 C 0.024073 10 C -0.185454 11 C 0.062357 12 C 0.105695 13 O -0.377523 14 H 0.143111 15 H 0.108794 16 H 0.149077 17 H 0.106102 18 H 0.102174 19 H 0.100643 20 H 0.085215 21 H 0.144995 22 H 0.084436 23 H 0.182655 24 C 0.005142 25 C -0.072383 26 C -0.153648 27 C -0.188075 28 H 0.147001 29 C -0.155697 30 H 0.158407 31 C 0.308020 32 H 0.150940 33 H 0.152682 34 H 0.236138 35 Cl -0.816910 36 H 0.105405 37 O -0.237866 38 C -0.153158 39 H 0.140935 40 H 0.137399 41 H 0.139469 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050494 2 C -0.030963 3 C 0.177478 4 C -0.088176 5 C 0.013133 6 C -0.036354 7 C 0.275940 8 O -0.349331 9 C 0.209152 10 C 0.022822 11 C 0.147571 12 C 0.288350 13 O -0.141384 24 C 0.005142 25 C 0.074618 26 C 0.004758 27 C -0.037135 29 C -0.003014 31 C 0.308020 35 Cl -0.816910 37 O -0.237866 38 C 0.264644 Electronic spatial extent (au): = 8739.3681 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.8951 Y= 15.8969 Z= 2.2899 Tot= 17.4785 Quadrupole moment (field-independent basis, Debye-Ang): XX= -96.8051 YY= -171.9268 ZZ= -133.8651 XY= -14.8174 XZ= 9.0521 YZ= -13.3408 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 37.3939 YY= -37.7278 ZZ= 0.3339 XY= -14.8174 XZ= 9.0521 YZ= -13.3408 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -336.1722 YYY= 383.2549 ZZZ= 17.2008 XYY= 50.5010 XXY= 72.8542 XXZ= -18.1336 XZZ= -26.5171 YZZ= 70.4775 YYZ= 40.1761 XYZ= 13.8356 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6126.8767 YYYY= -3778.6844 ZZZZ= -551.2830 XXXY= -149.9946 XXXZ= 396.0613 YYYX= -150.7115 YYYZ= -125.1211 ZZZX= -19.8310 ZZZY= -28.3064 XXYY= -1854.3565 XXZZ= -1393.9308 YYZZ= -650.3320 XXYZ= -58.5130 YYXZ= 3.7545 ZZXY= 30.8284 N-N= 1.904426500890D+03 E-N=-7.054517396960D+03 KE= 1.378342030050D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 591.344 21.720 364.693 21.360 -29.538 286.423 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53935 LenP2D= 109302. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065294 0.000025303 0.000044042 2 6 -0.000002855 0.000006474 -0.000011558 3 6 0.000000340 -0.000011503 -0.000024103 4 6 0.000007320 0.000009500 0.000023845 5 6 -0.000052176 0.000030976 0.000076783 6 6 -0.000059173 0.000049243 0.000100222 7 6 -0.000016549 -0.000009727 -0.000081603 8 8 -0.000058664 -0.000005366 -0.000179627 9 6 0.000033682 0.000005314 -0.000071481 10 6 0.000087229 -0.000011173 0.000034105 11 6 0.000008004 0.000033678 -0.000006096 12 6 0.000006016 0.000009325 -0.000003747 13 8 0.000037930 -0.000029755 -0.000074845 14 1 -0.000072795 0.000038039 0.000057633 15 1 0.000014034 -0.000003307 0.000007126 16 1 -0.000045691 0.000046670 0.000119480 17 1 0.000118333 -0.000028882 0.000123614 18 1 0.000164019 -0.000045904 -0.000043293 19 1 0.000079408 -0.000032627 -0.000120589 20 1 -0.000008915 0.000065172 0.000040197 21 1 -0.000099544 0.000063324 0.000146677 22 1 -0.000039817 0.000001955 -0.000005731 23 1 0.000002421 -0.000009050 -0.000044985 24 6 -0.000009615 0.000012022 -0.000001466 25 6 0.000023333 -0.000032697 -0.000043047 26 6 -0.000007165 0.000052104 0.000034877 27 6 0.000013360 -0.000054831 -0.000041152 28 1 0.000024609 -0.000062957 -0.000074059 29 6 -0.000020911 0.000033253 0.000041530 30 1 -0.000031958 0.000089505 0.000073733 31 6 0.000013171 -0.000015270 -0.000006253 32 1 0.000037218 -0.000090390 -0.000077811 33 1 -0.000019214 0.000067246 0.000072904 34 1 0.000022193 -0.000023986 -0.000083453 35 17 0.000008461 -0.000023083 -0.000069233 36 1 -0.000083748 -0.000080244 -0.000026427 37 8 0.000013922 -0.000033594 -0.000018573 38 6 -0.000005788 -0.000006691 0.000013806 39 1 0.000014069 -0.000047879 -0.000000386 40 1 -0.000028724 -0.000032877 0.000079593 41 1 -0.000000476 0.000052691 0.000019350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179627 RMS 0.000054708 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 40 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 2.29764 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.174945 -0.384764 0.319864 2 6 0 2.922512 -0.320671 -0.282847 3 6 0 2.209220 -1.510120 -0.475550 4 6 0 2.731088 -2.733579 -0.061805 5 6 0 3.987656 -2.774973 0.528040 6 6 0 4.711955 -1.603334 0.721216 7 6 0 2.339876 0.968900 -0.798344 8 8 0 3.147085 2.065618 -0.381038 9 6 0 2.315425 3.192778 -0.130307 10 6 0 1.051054 2.606573 0.478782 11 6 0 0.860279 1.334425 -0.391893 12 6 0 0.098418 0.337763 0.362358 13 8 0 0.986281 -1.392124 -1.053115 14 1 0 4.728148 0.530236 0.467840 15 1 0 2.148374 -3.631773 -0.209053 16 1 0 4.399274 -3.726517 0.836818 17 1 0 0.186637 3.262837 0.417633 18 1 0 1.221081 2.342549 1.522114 19 1 0 2.850691 3.862303 0.539195 20 1 0 0.329958 1.618929 -1.295839 21 1 0 5.690764 -1.636884 1.179230 22 1 0 2.088697 3.721303 -1.062484 23 1 0 0.638278 -0.177870 1.147952 24 6 0 -1.275059 0.144681 0.327281 25 6 0 -1.874075 -0.709631 1.297776 26 6 0 -2.119493 0.753437 -0.639465 27 6 0 -3.222199 -0.911534 1.322634 28 1 0 -1.240097 -1.192538 2.027362 29 6 0 -3.469611 0.537192 -0.637870 30 1 0 -1.694847 1.389969 -1.400432 31 6 0 -4.038679 -0.295458 0.351319 32 1 0 -3.687947 -1.547742 2.060402 33 1 0 -4.088748 1.000102 -1.388579 34 1 0 0.417745 -2.210958 -0.912286 35 17 0 -0.818700 -3.683774 -0.592270 36 1 0 2.336020 0.923578 -1.893131 37 8 0 -5.333249 -0.557317 0.437208 38 6 0 -6.248790 0.006987 -0.518273 39 1 0 -7.228425 -0.349711 -0.221691 40 1 0 -6.219679 1.094379 -0.477266 41 1 0 -6.011863 -0.343267 -1.521486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391386 0.000000 3 C 2.400662 1.400253 0.000000 4 C 2.783402 2.430562 1.392977 0.000000 5 C 2.406556 2.795652 2.402058 1.388738 0.000000 6 C 1.390818 2.419808 2.775719 2.411308 1.390922 7 C 2.539739 1.506053 2.503359 3.795246 4.300124 8 O 2.748114 2.398843 3.697894 4.827759 4.996429 9 C 4.057003 3.568773 4.716748 5.941311 6.232482 10 C 4.328053 3.556851 4.381695 5.624231 6.130832 11 C 3.801212 2.646514 3.149297 4.489715 5.245371 12 C 4.140280 2.970746 2.927839 4.067433 4.984250 13 O 3.614888 2.343142 1.357602 2.413824 3.663410 14 H 1.079424 2.132579 3.376097 3.862805 3.387678 15 H 3.863911 3.401196 2.139190 1.080736 2.158789 16 H 3.388934 3.877404 3.380985 2.139226 1.081762 17 H 5.405659 4.562588 5.260203 6.531547 7.135481 18 H 4.196302 3.639435 4.450857 5.527748 5.901792 19 H 4.454137 4.263588 5.504917 6.624286 6.733962 20 H 4.627008 3.392570 3.741048 5.121776 6.000972 21 H 2.145699 3.396072 3.856878 3.391546 2.149388 22 H 4.808648 4.200075 5.265624 6.563500 6.952511 23 H 3.638206 2.699130 2.622690 3.517814 4.283407 24 C 5.475665 4.267132 3.939938 4.948231 6.021700 25 C 6.136163 5.065265 4.523137 5.210793 6.262430 26 C 6.468057 5.167465 4.887567 6.001759 7.149127 27 C 7.483366 6.378414 5.752572 6.377943 7.489046 28 H 5.735044 4.839890 4.273548 4.744444 5.664052 29 C 7.759284 6.459196 6.038788 7.034093 8.242610 30 H 6.368952 5.049287 4.950522 6.195521 7.304560 31 C 8.214170 6.990063 6.418361 7.207278 8.402457 32 H 8.136772 7.120020 6.419427 6.863963 7.922696 33 H 8.551330 7.219754 6.840997 7.887387 9.118823 34 H 4.355425 3.200506 1.972637 2.519525 3.890619 35 Cl 6.054085 5.040127 3.729169 3.712851 5.018175 36 H 3.160814 2.117815 2.819308 4.109092 4.719031 37 O 9.510483 8.290480 7.657009 8.367715 9.581520 38 C 10.464711 9.180172 8.593100 9.399855 10.659217 39 H 11.416276 10.151163 9.512105 10.242085 11.499760 40 H 10.529553 9.253098 8.822118 9.743825 10.962309 41 H 10.351973 9.019856 8.369094 9.180603 10.493052 6 7 8 9 10 6 C 0.000000 7 C 3.814736 0.000000 8 O 4.138235 1.424261 0.000000 9 C 5.428732 2.322176 1.423029 0.000000 10 C 5.584289 2.444194 2.329220 1.520941 0.000000 11 C 4.970397 1.577345 2.400883 2.374732 1.553329 12 C 5.018103 2.601864 3.582246 3.648143 2.463446 13 O 4.132009 2.733416 4.132401 4.862050 4.282579 14 H 2.148623 2.738520 2.361727 3.642546 4.222833 15 H 3.398810 4.642212 5.786818 6.827049 6.371356 16 H 2.149195 5.381618 6.049791 7.290706 7.172642 17 H 6.652089 3.373008 3.291726 2.199293 1.087032 18 H 5.328942 2.919441 2.721795 2.156612 1.089569 19 H 5.776731 3.228269 2.040283 1.087661 2.195268 20 H 5.801153 2.170209 2.995429 2.788825 2.155157 21 H 1.081189 4.682880 4.755341 6.036011 6.326489 22 H 6.197969 2.776433 2.079866 1.095307 2.166755 23 H 4.336922 2.828177 3.696641 3.975932 2.893318 24 C 6.249406 3.874807 4.873097 4.732004 3.390378 25 C 6.671350 4.996856 5.977664 5.900858 4.497148 26 C 7.353536 4.467397 5.433732 5.087055 3.838874 27 C 7.986933 6.242697 7.234204 7.044267 5.599094 28 H 6.107511 5.047042 5.971879 6.043862 4.699012 29 C 8.565453 5.827715 6.795786 6.385641 5.095651 30 H 7.382978 4.101073 4.993993 4.576639 3.542816 31 C 8.855561 6.603506 7.599094 7.264599 5.860325 32 H 8.506166 7.130257 8.107691 7.956897 6.497536 33 H 9.417085 6.455738 7.382936 6.885094 5.699592 34 H 4.634411 3.717401 5.101041 5.780401 5.054181 35 Cl 6.053232 5.627295 6.987673 7.571203 6.649180 36 H 4.343404 1.095731 2.061190 2.873541 3.179556 37 O 10.103510 7.920402 8.914335 8.537418 7.125394 38 C 11.147528 8.646901 9.619732 9.145795 7.812790 39 H 12.042978 9.675932 10.654126 10.180504 8.819300 40 H 11.323190 8.566494 9.417475 8.796117 7.487611 41 H 11.028044 8.485061 9.538851 9.153290 7.911221 11 12 13 14 15 11 C 0.000000 12 C 1.463783 0.000000 13 O 2.808409 2.405073 0.000000 14 H 4.043052 4.634929 4.473292 0.000000 15 H 5.133784 4.504003 2.660625 4.943252 0.000000 16 H 6.296614 5.936399 4.546400 4.285352 2.483822 17 H 2.197248 2.926926 4.946837 5.300467 7.195609 18 H 2.193152 2.573824 4.542545 4.086011 6.288825 19 H 3.349452 4.475338 5.798317 3.825259 7.564013 20 H 1.085956 2.108225 3.091297 4.862087 5.661944 21 H 5.884784 5.986722 5.213005 2.475705 4.295979 22 H 2.766927 4.176090 5.230922 4.414918 7.402677 23 H 2.169664 1.083735 2.537758 4.206067 4.006407 24 C 2.548014 1.387427 3.062830 6.017218 5.125344 25 C 3.809178 2.421316 3.764854 6.768709 5.195146 26 C 3.045962 2.468920 3.797417 6.940182 6.134330 27 C 4.964934 3.675510 4.856590 8.125109 6.211990 28 H 4.080431 2.627867 3.806039 6.404687 4.736365 29 C 4.409539 3.710938 4.873363 8.271995 7.008987 30 H 2.747528 2.725871 3.879320 6.744216 6.434876 31 C 5.216194 4.185292 5.331542 8.806396 7.051570 32 H 5.916671 4.557965 5.618417 8.813904 6.599716 33 H 5.059449 4.586593 5.620606 9.022457 7.857941 34 H 3.610593 2.867519 1.006754 5.291358 2.346983 35 Cl 5.295417 4.233814 2.953302 7.046222 2.992171 36 H 2.144836 3.230677 2.808897 3.383959 4.860304 37 O 6.528850 5.505432 6.546329 10.120050 8.114468 38 C 7.233044 6.416539 7.388492 11.033557 9.156885 39 H 8.263923 7.382166 8.322217 12.008722 9.934609 40 H 7.084541 6.418395 7.644617 11.003018 9.614196 41 H 7.163586 6.430258 7.091791 10.957567 8.895292 16 17 18 19 20 16 H 0.000000 17 H 8.171480 0.000000 18 H 6.885063 1.771125 0.000000 19 H 7.750927 2.733372 2.435448 0.000000 20 H 7.048499 2.378857 3.042793 3.841116 0.000000 21 H 2.480274 7.408287 5.994290 6.222276 6.742738 22 H 8.025966 2.453318 3.055138 1.779295 2.750926 23 H 5.180230 3.546238 2.613841 4.646326 3.048878 24 C 6.887950 3.444940 3.533973 5.557646 2.717353 25 C 6.976316 4.560886 4.352714 6.618265 4.123929 26 C 8.046348 3.568302 4.284523 5.979717 2.679499 27 C 8.139226 5.464848 5.511042 7.764231 5.086990 28 H 6.296106 4.947440 4.336993 6.670877 4.627427 29 C 9.070461 4.680959 5.470598 7.237960 4.004973 30 H 8.265714 3.217604 4.236900 5.525984 2.040392 31 C 9.121783 5.524414 5.999577 8.048956 5.046087 32 H 8.464476 6.391616 6.286706 8.621858 6.118473 33 H 9.966937 5.163457 6.202305 7.750117 4.462792 34 H 4.605307 5.637776 5.225521 6.701531 3.850045 35 Cl 5.410302 7.091263 6.704319 8.466872 5.471113 36 H 5.773475 3.928309 3.862702 3.849311 2.205573 37 O 10.243315 6.712905 7.248827 9.301629 6.309628 38 C 11.364707 7.272633 8.088078 9.938926 6.817836 39 H 12.154285 8.272991 9.037880 10.950278 7.884066 40 H 11.735843 6.822311 7.805150 9.537620 6.621402 41 H 11.198203 7.428699 8.294130 10.023876 6.642276 21 22 23 24 25 21 H 0.000000 22 H 6.834496 0.000000 23 H 5.259022 4.710975 0.000000 24 C 7.240337 5.102796 2.106751 0.000000 25 C 7.622378 6.395902 2.572380 1.424966 0.000000 26 C 8.367879 5.166821 3.415771 1.420651 2.440020 27 C 8.943579 7.440268 3.933454 2.428512 1.363386 28 H 6.996685 6.691326 2.308941 2.163250 1.080473 29 C 9.588583 6.419786 4.535992 2.429329 2.801254 30 H 8.388310 4.456965 3.794187 2.170704 3.423561 31 C 9.856314 7.461766 4.745775 2.798552 2.398506 32 H 9.420436 8.419315 4.628751 3.419068 2.138728 33 H 10.449220 6.758114 5.492393 3.404815 3.878719 34 H 5.701642 6.164929 2.902871 3.154544 3.520056 35 Cl 7.049900 7.969267 4.176425 3.963699 3.678535 36 H 5.220122 2.928891 3.652903 4.310082 5.529391 37 O 11.101572 8.697180 6.025634 4.119925 3.567864 38 C 12.171145 9.143631 7.088172 5.046971 4.790585 39 H 13.058516 10.202395 7.986894 5.999030 5.577400 40 H 12.331360 8.733403 7.161810 5.098871 5.028867 41 H 12.079685 9.074717 7.167819 5.108164 5.020333 26 27 28 29 30 26 C 0.000000 27 C 2.799629 0.000000 28 H 3.416448 2.122341 0.000000 29 C 1.367327 2.450223 3.881515 0.000000 30 H 1.079152 3.878764 4.315775 2.111520 0.000000 31 C 2.401064 1.410547 3.383184 1.412670 3.376810 32 H 3.878756 1.079807 2.473707 3.416912 4.957819 33 H 2.121316 3.428692 4.958944 1.077581 2.425469 34 H 3.911476 4.464590 3.525216 4.768560 4.203333 35 Cl 4.624190 4.138717 3.639547 4.984572 5.211874 36 H 4.631655 6.678517 5.712865 5.952338 4.087563 37 O 3.633941 2.316458 4.436889 2.413895 4.517390 38 C 4.197972 3.659627 5.745095 2.831829 4.840376 39 H 5.243344 4.330177 6.452028 3.884390 5.919156 40 H 4.117533 4.030907 6.024897 2.810538 4.627495 41 H 4.138993 4.024198 6.007107 2.831789 4.653535 31 32 33 34 35 31 C 0.000000 32 H 2.147602 0.000000 33 H 2.169844 4.306694 0.000000 34 H 5.012540 5.112087 5.553939 0.000000 35 Cl 4.768575 4.453300 5.767670 1.949460 0.000000 36 H 6.867343 7.617482 6.445004 3.803571 5.733428 37 O 1.323577 2.514501 2.703300 6.134296 5.587101 38 C 2.394212 3.952804 2.531697 7.036847 6.566054 39 H 3.241260 4.379294 3.611259 7.899689 7.234492 40 H 2.715688 4.453115 2.319536 7.427644 7.212111 41 H 2.720871 4.436357 2.349612 6.723039 6.244307 36 37 38 39 40 36 H 0.000000 37 O 8.151148 0.000000 38 C 8.742387 1.438610 0.000000 39 H 9.792528 2.017162 1.083919 0.000000 40 H 8.673744 2.085695 1.088555 1.779967 0.000000 41 H 8.451637 2.083943 1.088691 1.780318 1.788969 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3986309 0.1588093 0.1217008 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1904.4157216249 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1904.3245393021 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53935 LenP2D= 109309. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.12D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000030 -0.000432 -0.002652 Rot= 1.000000 0.000075 -0.000006 -0.000056 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26802363. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2983. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2968 723. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2983. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2982 769. Error on total polarization charges = 0.01955 SCF Done: E(RB3LYP) = -1383.68583828 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.64205876D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41812 -19.20346 -19.15529 -19.14417 -10.28930 Alpha occ. eigenvalues -- -10.25973 -10.24742 -10.23994 -10.23860 -10.22804 Alpha occ. eigenvalues -- -10.22246 -10.21887 -10.21650 -10.21222 -10.20771 Alpha occ. eigenvalues -- -10.20207 -10.19489 -10.18618 -10.17888 -10.17790 Alpha occ. eigenvalues -- -10.17430 -10.17215 -9.35096 -7.10731 -7.10655 Alpha occ. eigenvalues -- -7.10649 -1.11581 -1.06243 -1.05746 -0.90326 Alpha occ. eigenvalues -- -0.86224 -0.85067 -0.80010 -0.79416 -0.78973 Alpha occ. eigenvalues -- -0.75142 -0.74467 -0.72866 -0.71067 -0.68909 Alpha occ. eigenvalues -- -0.65533 -0.63999 -0.62824 -0.61165 -0.60851 Alpha occ. eigenvalues -- -0.57791 -0.56907 -0.54809 -0.54272 -0.52596 Alpha occ. eigenvalues -- -0.50860 -0.50101 -0.49702 -0.49402 -0.47829 Alpha occ. eigenvalues -- -0.47319 -0.46450 -0.46108 -0.44995 -0.44268 Alpha occ. eigenvalues -- -0.43419 -0.43238 -0.42186 -0.41926 -0.41522 Alpha occ. eigenvalues -- -0.40449 -0.39397 -0.38770 -0.37939 -0.37103 Alpha occ. eigenvalues -- -0.36738 -0.36188 -0.35590 -0.34789 -0.34267 Alpha occ. eigenvalues -- -0.33705 -0.29923 -0.28324 -0.27547 -0.25990 Alpha occ. eigenvalues -- -0.25666 -0.25101 -0.24992 -0.23301 Alpha virt. eigenvalues -- -0.12962 -0.04145 -0.01970 -0.00635 -0.00178 Alpha virt. eigenvalues -- 0.02992 0.04189 0.04553 0.05218 0.05883 Alpha virt. eigenvalues -- 0.06296 0.07191 0.07497 0.08629 0.09054 Alpha virt. eigenvalues -- 0.09251 0.09670 0.09845 0.10497 0.11051 Alpha virt. eigenvalues -- 0.11515 0.11948 0.12163 0.12415 0.12643 Alpha virt. eigenvalues -- 0.13516 0.13754 0.14260 0.14534 0.15255 Alpha virt. eigenvalues -- 0.15737 0.16619 0.17334 0.17553 0.18332 Alpha virt. eigenvalues -- 0.18877 0.19358 0.19586 0.19900 0.20534 Alpha virt. eigenvalues -- 0.21036 0.21386 0.21922 0.22000 0.22374 Alpha virt. eigenvalues -- 0.22822 0.23077 0.23687 0.24340 0.24559 Alpha virt. eigenvalues -- 0.25083 0.25488 0.25666 0.26955 0.27273 Alpha virt. eigenvalues -- 0.27950 0.28100 0.28820 0.29049 0.29955 Alpha virt. eigenvalues -- 0.30338 0.31029 0.31204 0.31635 0.32079 Alpha virt. eigenvalues -- 0.32484 0.32955 0.33398 0.33582 0.33803 Alpha virt. eigenvalues -- 0.34870 0.35126 0.35577 0.36104 0.36358 Alpha virt. eigenvalues -- 0.36645 0.37061 0.37312 0.37828 0.37987 Alpha virt. eigenvalues -- 0.38285 0.38753 0.39125 0.39680 0.39769 Alpha virt. eigenvalues -- 0.40523 0.40773 0.40985 0.41557 0.41781 Alpha virt. eigenvalues -- 0.42001 0.42319 0.42402 0.43293 0.43489 Alpha virt. eigenvalues -- 0.43719 0.43928 0.44149 0.44505 0.44684 Alpha virt. eigenvalues -- 0.45382 0.45826 0.46046 0.46413 0.46596 Alpha virt. eigenvalues -- 0.46816 0.47601 0.48300 0.48769 0.49137 Alpha virt. eigenvalues -- 0.49554 0.50061 0.50391 0.50553 0.51210 Alpha virt. eigenvalues -- 0.51669 0.51804 0.52443 0.52995 0.53431 Alpha virt. eigenvalues -- 0.54086 0.54614 0.56535 0.57345 0.58153 Alpha virt. eigenvalues -- 0.58646 0.58729 0.59533 0.60062 0.60735 Alpha virt. eigenvalues -- 0.61221 0.61582 0.61597 0.62355 0.63140 Alpha virt. eigenvalues -- 0.63532 0.63866 0.65183 0.65322 0.65957 Alpha virt. eigenvalues -- 0.66641 0.66948 0.67263 0.67648 0.68269 Alpha virt. eigenvalues -- 0.68685 0.69176 0.70250 0.70504 0.71500 Alpha virt. eigenvalues -- 0.71860 0.72368 0.72752 0.73286 0.74144 Alpha virt. eigenvalues -- 0.74412 0.75417 0.75652 0.76157 0.77204 Alpha virt. eigenvalues -- 0.77407 0.78262 0.78507 0.79421 0.79734 Alpha virt. eigenvalues -- 0.80652 0.81423 0.81778 0.82379 0.82688 Alpha virt. eigenvalues -- 0.83646 0.83999 0.84855 0.85309 0.85418 Alpha virt. eigenvalues -- 0.86621 0.86901 0.87781 0.88321 0.88748 Alpha virt. eigenvalues -- 0.89060 0.90449 0.91337 0.91468 0.92230 Alpha virt. eigenvalues -- 0.93051 0.93723 0.94236 0.94684 0.94849 Alpha virt. eigenvalues -- 0.95474 0.96060 0.96630 0.97271 0.97560 Alpha virt. eigenvalues -- 0.98123 0.98552 0.99039 0.99757 1.00297 Alpha virt. eigenvalues -- 1.00712 1.01526 1.01951 1.02423 1.03040 Alpha virt. eigenvalues -- 1.04116 1.04714 1.04953 1.05040 1.05694 Alpha virt. eigenvalues -- 1.06771 1.07100 1.07678 1.08798 1.09329 Alpha virt. eigenvalues -- 1.09987 1.10431 1.11977 1.12827 1.13102 Alpha virt. eigenvalues -- 1.13889 1.14075 1.15221 1.15402 1.16284 Alpha virt. eigenvalues -- 1.17131 1.17746 1.18105 1.18161 1.19346 Alpha virt. eigenvalues -- 1.20970 1.21208 1.21529 1.21919 1.22386 Alpha virt. eigenvalues -- 1.23210 1.23782 1.23909 1.24792 1.24864 Alpha virt. eigenvalues -- 1.25612 1.26728 1.27652 1.28649 1.29346 Alpha virt. eigenvalues -- 1.29859 1.30029 1.30156 1.31125 1.31615 Alpha virt. eigenvalues -- 1.32132 1.33006 1.33272 1.34267 1.34375 Alpha virt. eigenvalues -- 1.35094 1.35421 1.35839 1.36537 1.37194 Alpha virt. eigenvalues -- 1.37622 1.38345 1.38691 1.39679 1.39953 Alpha virt. eigenvalues -- 1.40450 1.41367 1.41535 1.41750 1.42249 Alpha virt. eigenvalues -- 1.43534 1.43723 1.44832 1.45270 1.45814 Alpha virt. eigenvalues -- 1.47005 1.47546 1.47853 1.47914 1.48589 Alpha virt. eigenvalues -- 1.49068 1.49801 1.50697 1.51063 1.51918 Alpha virt. eigenvalues -- 1.52777 1.53214 1.53359 1.54786 1.55157 Alpha virt. eigenvalues -- 1.55333 1.56142 1.57190 1.57780 1.58325 Alpha virt. eigenvalues -- 1.58576 1.59277 1.59632 1.60772 1.61944 Alpha virt. eigenvalues -- 1.62241 1.63724 1.64307 1.64939 1.65962 Alpha virt. eigenvalues -- 1.66697 1.66972 1.67172 1.67683 1.68569 Alpha virt. eigenvalues -- 1.70334 1.70447 1.71399 1.72487 1.73343 Alpha virt. eigenvalues -- 1.74294 1.75611 1.76079 1.76613 1.78316 Alpha virt. eigenvalues -- 1.79350 1.80205 1.81616 1.82133 1.83558 Alpha virt. eigenvalues -- 1.83966 1.84049 1.85066 1.86487 1.86725 Alpha virt. eigenvalues -- 1.88171 1.88725 1.89348 1.90592 1.91357 Alpha virt. eigenvalues -- 1.91617 1.91753 1.93017 1.94283 1.95557 Alpha virt. eigenvalues -- 1.95591 1.97084 1.97955 1.98229 1.99510 Alpha virt. eigenvalues -- 1.99612 2.00517 2.02242 2.02882 2.03225 Alpha virt. eigenvalues -- 2.04389 2.05768 2.06713 2.07243 2.08070 Alpha virt. eigenvalues -- 2.10213 2.10527 2.11820 2.12958 2.14126 Alpha virt. eigenvalues -- 2.15144 2.15556 2.16481 2.16768 2.16965 Alpha virt. eigenvalues -- 2.17360 2.17842 2.18326 2.18963 2.19666 Alpha virt. eigenvalues -- 2.20008 2.20582 2.22030 2.24026 2.24521 Alpha virt. eigenvalues -- 2.25365 2.25734 2.26169 2.27939 2.28342 Alpha virt. eigenvalues -- 2.28609 2.29716 2.31315 2.31678 2.32479 Alpha virt. eigenvalues -- 2.33647 2.34450 2.35453 2.36661 2.37410 Alpha virt. eigenvalues -- 2.38419 2.39464 2.40384 2.41203 2.42027 Alpha virt. eigenvalues -- 2.43260 2.45014 2.45905 2.48167 2.49278 Alpha virt. eigenvalues -- 2.49659 2.51561 2.51807 2.53325 2.54424 Alpha virt. eigenvalues -- 2.54776 2.56712 2.57990 2.59272 2.59667 Alpha virt. eigenvalues -- 2.60799 2.61895 2.63300 2.64024 2.64759 Alpha virt. eigenvalues -- 2.66119 2.66834 2.67411 2.67822 2.68428 Alpha virt. eigenvalues -- 2.69057 2.70169 2.70878 2.71906 2.72276 Alpha virt. eigenvalues -- 2.72982 2.73484 2.74333 2.74908 2.75168 Alpha virt. eigenvalues -- 2.76082 2.76337 2.76780 2.77173 2.78037 Alpha virt. eigenvalues -- 2.78857 2.78885 2.79862 2.80499 2.81041 Alpha virt. eigenvalues -- 2.81842 2.82653 2.83336 2.83547 2.84339 Alpha virt. eigenvalues -- 2.84962 2.85372 2.85856 2.86384 2.86622 Alpha virt. eigenvalues -- 2.87730 2.88122 2.88906 2.89515 2.90821 Alpha virt. eigenvalues -- 2.91288 2.92085 2.93208 2.94018 2.94581 Alpha virt. eigenvalues -- 2.95327 2.95612 2.96409 2.97119 2.97483 Alpha virt. eigenvalues -- 2.98019 2.98283 2.98919 2.99868 3.00364 Alpha virt. eigenvalues -- 3.01225 3.01466 3.02037 3.02770 3.03202 Alpha virt. eigenvalues -- 3.03477 3.03880 3.04195 3.04710 3.05261 Alpha virt. eigenvalues -- 3.05913 3.06671 3.06919 3.07637 3.07814 Alpha virt. eigenvalues -- 3.08529 3.08800 3.10359 3.11519 3.11897 Alpha virt. eigenvalues -- 3.12254 3.13075 3.13123 3.13746 3.14320 Alpha virt. eigenvalues -- 3.14480 3.15273 3.15787 3.16412 3.17114 Alpha virt. eigenvalues -- 3.17947 3.18853 3.18965 3.19597 3.20213 Alpha virt. eigenvalues -- 3.20636 3.21254 3.21946 3.22355 3.22609 Alpha virt. eigenvalues -- 3.23350 3.24406 3.25265 3.25688 3.26285 Alpha virt. eigenvalues -- 3.26660 3.27137 3.27908 3.28467 3.28764 Alpha virt. eigenvalues -- 3.29319 3.29884 3.30446 3.31091 3.31583 Alpha virt. eigenvalues -- 3.32112 3.33482 3.34014 3.34413 3.34844 Alpha virt. eigenvalues -- 3.35949 3.36442 3.37180 3.37663 3.38153 Alpha virt. eigenvalues -- 3.38626 3.38792 3.39677 3.40413 3.41612 Alpha virt. eigenvalues -- 3.41893 3.42412 3.43570 3.44135 3.44609 Alpha virt. eigenvalues -- 3.44982 3.45788 3.46318 3.46881 3.47214 Alpha virt. eigenvalues -- 3.48085 3.48736 3.49473 3.49538 3.50411 Alpha virt. eigenvalues -- 3.51046 3.51367 3.52216 3.52825 3.53452 Alpha virt. eigenvalues -- 3.54617 3.55503 3.56083 3.56334 3.56995 Alpha virt. eigenvalues -- 3.58112 3.58417 3.59058 3.60149 3.60497 Alpha virt. eigenvalues -- 3.61556 3.62585 3.63059 3.63744 3.64228 Alpha virt. eigenvalues -- 3.65444 3.66476 3.66962 3.67214 3.68282 Alpha virt. eigenvalues -- 3.68862 3.69391 3.70137 3.70671 3.71702 Alpha virt. eigenvalues -- 3.72773 3.73279 3.73900 3.74462 3.75059 Alpha virt. eigenvalues -- 3.76112 3.76675 3.77103 3.77705 3.78868 Alpha virt. eigenvalues -- 3.79210 3.80306 3.80395 3.80623 3.81125 Alpha virt. eigenvalues -- 3.81613 3.82872 3.83712 3.84297 3.84587 Alpha virt. eigenvalues -- 3.84991 3.85144 3.85852 3.87249 3.87977 Alpha virt. eigenvalues -- 3.88260 3.88371 3.89356 3.89991 3.91055 Alpha virt. eigenvalues -- 3.91654 3.91833 3.93453 3.94042 3.94632 Alpha virt. eigenvalues -- 3.94890 3.95995 3.96370 3.97131 3.97707 Alpha virt. eigenvalues -- 3.98310 3.99044 3.99761 4.00899 4.01997 Alpha virt. eigenvalues -- 4.03263 4.03841 4.04063 4.05053 4.05649 Alpha virt. eigenvalues -- 4.06574 4.06998 4.07644 4.07967 4.09081 Alpha virt. eigenvalues -- 4.09833 4.10097 4.10867 4.11251 4.11880 Alpha virt. eigenvalues -- 4.13050 4.13953 4.15092 4.15232 4.16538 Alpha virt. eigenvalues -- 4.17178 4.17604 4.18477 4.19016 4.19919 Alpha virt. eigenvalues -- 4.20465 4.20934 4.21062 4.21939 4.22884 Alpha virt. eigenvalues -- 4.23469 4.23600 4.23874 4.25088 4.25568 Alpha virt. eigenvalues -- 4.26220 4.26353 4.27296 4.28166 4.29253 Alpha virt. eigenvalues -- 4.29420 4.30062 4.30929 4.31486 4.32066 Alpha virt. eigenvalues -- 4.32866 4.34277 4.35320 4.35429 4.36982 Alpha virt. eigenvalues -- 4.37235 4.38611 4.39798 4.40384 4.42439 Alpha virt. eigenvalues -- 4.42770 4.43438 4.44925 4.46015 4.47586 Alpha virt. eigenvalues -- 4.48960 4.50137 4.50308 4.51069 4.51711 Alpha virt. eigenvalues -- 4.52369 4.52789 4.53632 4.54147 4.55659 Alpha virt. eigenvalues -- 4.56539 4.57542 4.59149 4.59781 4.61811 Alpha virt. eigenvalues -- 4.62796 4.64115 4.65128 4.66127 4.67224 Alpha virt. eigenvalues -- 4.67915 4.68441 4.69025 4.69248 4.70972 Alpha virt. eigenvalues -- 4.71416 4.71777 4.72583 4.73275 4.73516 Alpha virt. eigenvalues -- 4.74084 4.75897 4.76846 4.77570 4.77716 Alpha virt. eigenvalues -- 4.80225 4.80741 4.81775 4.82198 4.83680 Alpha virt. eigenvalues -- 4.85723 4.86366 4.88792 4.90249 4.90843 Alpha virt. eigenvalues -- 4.92115 4.93259 4.94520 4.95559 4.96125 Alpha virt. eigenvalues -- 4.96309 4.97790 4.98232 4.99776 5.00622 Alpha virt. eigenvalues -- 5.01585 5.02490 5.03023 5.04913 5.06629 Alpha virt. eigenvalues -- 5.08064 5.11082 5.11241 5.12804 5.13440 Alpha virt. eigenvalues -- 5.14266 5.14970 5.16773 5.17368 5.19011 Alpha virt. eigenvalues -- 5.20246 5.20293 5.22713 5.24158 5.24946 Alpha virt. eigenvalues -- 5.25117 5.26463 5.26921 5.29169 5.29944 Alpha virt. eigenvalues -- 5.30965 5.31648 5.32618 5.33756 5.34826 Alpha virt. eigenvalues -- 5.36110 5.37527 5.38427 5.38767 5.40677 Alpha virt. eigenvalues -- 5.41814 5.43264 5.44388 5.45964 5.47894 Alpha virt. eigenvalues -- 5.50104 5.51239 5.52804 5.54065 5.54998 Alpha virt. eigenvalues -- 5.55202 5.56477 5.56856 5.59429 5.60450 Alpha virt. eigenvalues -- 5.62245 5.63922 5.64914 5.67179 5.68117 Alpha virt. eigenvalues -- 5.69926 5.71130 5.73556 5.74404 5.76310 Alpha virt. eigenvalues -- 5.78868 5.80147 5.84911 5.86337 5.89413 Alpha virt. eigenvalues -- 5.91642 5.94169 5.96918 6.00390 6.04319 Alpha virt. eigenvalues -- 6.05751 6.09272 6.09768 6.18291 6.25561 Alpha virt. eigenvalues -- 6.26717 6.31697 6.37579 6.40442 6.43079 Alpha virt. eigenvalues -- 6.49363 6.57977 6.66966 6.71041 6.78915 Alpha virt. eigenvalues -- 6.81372 6.83785 6.85513 6.90587 6.90933 Alpha virt. eigenvalues -- 6.92215 6.93906 7.06188 7.16804 7.28572 Alpha virt. eigenvalues -- 7.33795 7.41736 7.46949 7.47509 7.58217 Alpha virt. eigenvalues -- 8.13327 8.13489 8.16847 8.19903 8.27284 Alpha virt. eigenvalues -- 10.78145 10.82648 10.98177 22.61972 22.79414 Alpha virt. eigenvalues -- 22.98304 23.07292 23.11125 23.13707 23.15771 Alpha virt. eigenvalues -- 23.20968 23.21922 23.25929 23.27555 23.28871 Alpha virt. eigenvalues -- 23.34518 23.40501 23.49334 23.55727 24.02056 Alpha virt. eigenvalues -- 24.05804 24.85301 44.25096 44.31567 44.45696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.375115 0.061410 0.205503 -0.261145 0.139590 0.301115 2 C 0.061410 6.209495 -0.266711 0.299727 -0.268269 0.143059 3 C 0.205503 -0.266711 5.706706 0.013174 0.272579 -0.255857 4 C -0.261145 0.299727 0.013174 5.515523 0.134746 0.168024 5 C 0.139590 -0.268269 0.272579 0.134746 5.244729 0.281040 6 C 0.301115 0.143059 -0.255857 0.168024 0.281040 5.157219 7 C -0.079748 0.195984 -0.041681 -0.006957 -0.001665 0.004284 8 O 0.035852 -0.134029 0.003131 -0.000365 0.000537 0.000316 9 C -0.003443 0.004188 0.001196 0.000096 -0.000035 0.000026 10 C 0.001149 -0.002462 0.003224 -0.000229 0.000083 -0.000135 11 C 0.027962 0.085956 -0.086204 0.013186 -0.002954 0.001722 12 C -0.007888 -0.048283 -0.011915 -0.006811 0.001514 -0.000603 13 O 0.005428 -0.156303 0.368202 -0.079613 0.011394 -0.002074 14 H 0.439768 -0.059802 0.015444 -0.007004 0.013663 -0.038820 15 H -0.012103 0.039696 -0.109236 0.453989 -0.074354 0.023908 16 H 0.008822 -0.003584 0.010762 -0.036113 0.426264 -0.037087 17 H -0.000168 -0.000259 0.000003 -0.000002 -0.000001 0.000003 18 H 0.001388 -0.002873 0.000633 -0.000073 0.000014 0.000013 19 H -0.001003 0.002823 -0.000018 0.000007 -0.000006 -0.000049 20 H -0.000603 0.003339 0.000163 0.000133 -0.000023 0.000047 21 H -0.044662 0.012928 -0.004472 0.012054 -0.040490 0.434184 22 H 0.000704 -0.003072 0.000281 -0.000017 0.000003 0.000021 23 H -0.003298 0.004444 -0.000926 0.005938 -0.001137 0.000955 24 C 0.001972 -0.020642 0.017990 -0.004297 0.001146 -0.000625 25 C -0.000143 0.002441 -0.000530 0.000777 -0.000141 0.000050 26 C -0.000177 -0.003596 0.005058 0.000309 0.000006 -0.000003 27 C 0.000030 -0.000768 0.000069 -0.000238 0.000047 -0.000011 28 H -0.000099 0.000266 0.000170 0.000854 -0.000102 0.000028 29 C 0.000007 -0.000096 -0.000242 -0.000041 0.000003 -0.000001 30 H -0.000008 -0.000188 0.000237 0.000004 0.000001 -0.000000 31 C -0.000003 0.000059 0.000123 0.000023 -0.000003 0.000001 32 H 0.000000 -0.000002 -0.000002 -0.000002 0.000000 -0.000000 33 H 0.000000 0.000001 -0.000004 -0.000000 0.000000 -0.000000 34 H 0.001067 0.009060 -0.028695 -0.013451 0.003920 -0.000737 35 Cl -0.000559 0.000688 -0.005065 -0.006335 -0.005891 0.000637 36 H 0.001387 -0.072662 0.009572 0.001038 -0.000319 0.000964 37 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 40 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.079748 0.035852 -0.003443 0.001149 0.027962 -0.007888 2 C 0.195984 -0.134029 0.004188 -0.002462 0.085956 -0.048283 3 C -0.041681 0.003131 0.001196 0.003224 -0.086204 -0.011915 4 C -0.006957 -0.000365 0.000096 -0.000229 0.013186 -0.006811 5 C -0.001665 0.000537 -0.000035 0.000083 -0.002954 0.001514 6 C 0.004284 0.000316 0.000026 -0.000135 0.001722 -0.000603 7 C 4.924824 0.330721 -0.034149 -0.037755 0.127088 0.033253 8 O 0.330721 8.037110 0.288683 -0.060292 -0.107638 0.025259 9 C -0.034149 0.288683 4.707474 0.295126 -0.074997 0.010525 10 C -0.037755 -0.060292 0.295126 4.986348 0.301075 -0.029737 11 C 0.127088 -0.107638 -0.074997 0.301075 5.436731 0.024660 12 C 0.033253 0.025259 0.010525 -0.029737 0.024660 5.454171 13 O 0.005055 -0.000046 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C 0.000032 -0.000002 -0.000002 0.000026 -0.000001 0.006893 11 C -0.000367 0.000021 0.000118 -0.002005 -0.000107 -0.081433 12 C -0.003934 -0.000458 -0.000569 0.002638 -0.013082 0.011284 13 O 0.000076 -0.000000 -0.000003 0.311893 -0.056006 0.002616 14 H -0.000000 0.000000 0.000000 0.000037 -0.000002 0.001731 15 H 0.000015 -0.000002 -0.000000 0.000429 0.040927 0.000083 16 H -0.000000 0.000000 0.000000 -0.000031 -0.000182 -0.000001 17 H -0.000022 0.000000 0.000004 0.000003 -0.000000 -0.000075 18 H 0.000020 -0.000001 -0.000001 -0.000000 0.000000 0.000537 19 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.001556 20 H 0.000035 -0.000000 0.000001 -0.000222 0.000010 -0.006715 21 H 0.000000 -0.000000 -0.000000 -0.000007 0.000003 0.000010 22 H 0.000001 -0.000000 -0.000000 0.000001 -0.000000 0.007998 23 H 0.000679 -0.000075 0.000000 -0.000571 -0.000541 0.000829 24 C -0.128702 0.012395 0.008361 -0.000164 0.019211 0.000348 25 C 0.073835 -0.031860 -0.000223 0.001072 -0.035411 0.000102 26 C 0.158888 -0.006262 -0.026333 0.000958 0.007247 0.000540 27 C 0.276967 0.435738 0.003869 0.000203 0.030812 -0.000008 28 H 0.012133 -0.006537 0.000024 -0.000376 0.004434 0.000002 29 C 0.161597 0.017052 0.433951 -0.000228 0.000345 -0.000001 30 H 0.001027 0.000058 -0.002564 0.000158 0.000158 0.000135 31 C 4.920209 -0.068593 -0.039134 0.000065 -0.006744 0.000005 32 H -0.068593 0.486581 -0.000010 0.000006 0.000676 0.000000 33 H -0.039134 -0.000010 0.472063 -0.000003 0.000006 -0.000000 34 H 0.000065 0.000006 -0.000003 0.390194 0.092136 0.000055 35 Cl -0.006744 0.000676 0.000006 0.092136 17.748859 0.000002 36 H 0.000005 0.000000 -0.000000 0.000055 0.000002 0.610603 37 O 0.403407 0.010614 -0.007997 -0.000000 -0.000026 0.000000 38 C -0.057222 -0.000429 0.003485 -0.000000 -0.000023 0.000000 39 H 0.003280 -0.000216 -0.000516 -0.000000 0.000000 0.000000 40 H -0.008880 0.000176 0.001718 0.000000 0.000001 0.000000 41 H -0.007082 0.000117 0.001005 -0.000000 0.000001 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 4 C 0.000000 0.000000 0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000002 -0.000000 -0.000001 0.000001 12 C 0.000089 0.000062 -0.000001 0.000004 -0.000007 13 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H 0.000000 0.000001 0.000000 -0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.001941 0.000877 -0.000074 0.000436 0.000070 25 C 0.001792 -0.000317 0.000106 -0.000523 0.000023 26 C 0.013542 -0.005654 0.000512 -0.002669 -0.001425 27 C -0.051101 0.001595 -0.001065 0.003054 0.001165 28 H -0.000135 0.000022 0.000000 -0.000003 -0.000001 29 C -0.083188 -0.007667 -0.000962 0.005022 0.003633 30 H -0.000075 -0.000097 0.000002 -0.000031 0.000011 31 C 0.403407 -0.057222 0.003280 -0.008880 -0.007082 32 H 0.010614 -0.000429 -0.000216 0.000176 0.000117 33 H -0.007997 0.003485 -0.000516 0.001718 0.001005 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000026 -0.000023 0.000000 0.000001 0.000001 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.821682 0.232210 -0.027307 -0.037301 -0.036757 38 C 0.232210 4.763033 0.404197 0.408742 0.410400 39 H -0.027307 0.404197 0.518783 -0.019009 -0.018736 40 H -0.037301 0.408742 -0.019009 0.544395 -0.032670 41 H -0.036757 0.410400 -0.018736 -0.032670 0.540699 Mulliken charges: 1 1 C -0.193218 2 C -0.031962 3 C 0.177337 4 C -0.196909 5 C -0.135889 6 C -0.181613 7 C 0.172587 8 O -0.349864 9 C 0.024487 10 C -0.185223 11 C 0.060318 12 C 0.105823 13 O -0.378173 14 H 0.143208 15 H 0.108709 16 H 0.149031 17 H 0.106206 18 H 0.102182 19 H 0.100550 20 H 0.085181 21 H 0.144955 22 H 0.084424 23 H 0.182359 24 C 0.005263 25 C -0.071835 26 C -0.153573 27 C -0.188160 28 H 0.146945 29 C -0.155319 30 H 0.158478 31 C 0.308276 32 H 0.151016 33 H 0.152752 34 H 0.235912 35 Cl -0.817232 36 H 0.105594 37 O -0.237505 38 C -0.153219 39 H 0.141006 40 H 0.137539 41 H 0.139555 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050010 2 C -0.031962 3 C 0.177337 4 C -0.088200 5 C 0.013141 6 C -0.036659 7 C 0.278181 8 O -0.349864 9 C 0.209462 10 C 0.023165 11 C 0.145499 12 C 0.288183 13 O -0.142261 24 C 0.005263 25 C 0.075110 26 C 0.004905 27 C -0.037143 29 C -0.002567 31 C 0.308276 35 Cl -0.817232 37 O -0.237505 38 C 0.264881 Electronic spatial extent (au): = 8738.6451 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.9525 Y= 15.9233 Z= 2.3447 Tot= 17.5324 Quadrupole moment (field-independent basis, Debye-Ang): XX= -96.7101 YY= -171.9922 ZZ= -133.9428 XY= -14.7960 XZ= 9.1209 YZ= -13.4184 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 37.5049 YY= -37.7772 ZZ= 0.2722 XY= -14.7960 XZ= 9.1209 YZ= -13.4184 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -337.8261 YYY= 383.8234 ZZZ= 17.6881 XYY= 50.3053 XXY= 73.1297 XXZ= -17.3919 XZZ= -26.3930 YZZ= 70.5270 YYZ= 40.8103 XYZ= 14.0634 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6120.2289 YYYY= -3782.5349 ZZZZ= -553.6046 XXXY= -150.6294 XXXZ= 396.5425 YYYX= -152.2688 YYYZ= -126.5747 ZZZX= -20.1021 ZZZY= -28.0732 XXYY= -1853.9114 XXZZ= -1393.3324 YYZZ= -651.1889 XXYZ= -58.0137 YYXZ= 3.6483 ZZXY= 29.6593 N-N= 1.904324539302D+03 E-N=-7.054311881773D+03 KE= 1.378341958482D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 591.477 22.227 364.834 21.618 -29.676 286.436 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53935 LenP2D= 109309. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062614 0.000024900 0.000040720 2 6 -0.000003228 0.000007065 -0.000012591 3 6 -0.000000219 -0.000012081 -0.000022114 4 6 0.000005400 0.000011294 0.000026029 5 6 -0.000051103 0.000031246 0.000076855 6 6 -0.000057751 0.000051289 0.000096509 7 6 -0.000016910 -0.000009273 -0.000081195 8 8 -0.000064911 -0.000001218 -0.000178348 9 6 0.000035409 0.000004539 -0.000068976 10 6 0.000085889 -0.000013906 0.000035755 11 6 0.000007640 0.000033289 -0.000007207 12 6 0.000004996 0.000009468 -0.000005889 13 8 0.000036093 -0.000029731 -0.000070671 14 1 -0.000069453 0.000038458 0.000052548 15 1 0.000011817 -0.000002601 0.000012280 16 1 -0.000045825 0.000048600 0.000119712 17 1 0.000121064 -0.000033033 0.000124203 18 1 0.000161249 -0.000049021 -0.000045800 19 1 0.000078325 -0.000035512 -0.000115691 20 1 -0.000007209 0.000064775 0.000041050 21 1 -0.000096261 0.000064397 0.000141089 22 1 -0.000037690 0.000002373 0.000002252 23 1 0.000002233 -0.000009432 -0.000045218 24 6 -0.000008803 0.000011150 -0.000003154 25 6 0.000022781 -0.000032120 -0.000043387 26 6 -0.000007103 0.000049647 0.000032457 27 6 0.000013059 -0.000053333 -0.000041641 28 1 0.000024068 -0.000061042 -0.000074022 29 6 -0.000020356 0.000031674 0.000039082 30 1 -0.000030951 0.000085605 0.000070092 31 6 0.000012838 -0.000015247 -0.000006769 32 1 0.000036397 -0.000087533 -0.000076925 33 1 -0.000018864 0.000064168 0.000069990 34 1 0.000021702 -0.000024126 -0.000079413 35 17 0.000009788 -0.000024874 -0.000068792 36 1 -0.000082644 -0.000078113 -0.000025488 37 8 0.000012940 -0.000032085 -0.000018898 38 6 -0.000005392 -0.000005515 0.000013649 39 1 0.000012868 -0.000044989 0.000000430 40 1 -0.000027383 -0.000031594 0.000077882 41 1 -0.000001889 0.000052447 0.000019607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178348 RMS 0.000053833 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 40 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 2.39759 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.170370 -0.381935 0.323881 2 6 0 2.920615 -0.320326 -0.284446 3 6 0 2.209022 -1.510763 -0.477804 4 6 0 2.730381 -2.732954 -0.059735 5 6 0 3.984407 -2.771948 0.535756 6 6 0 4.706711 -1.599267 0.730026 7 6 0 2.337491 0.967207 -0.804470 8 8 0 3.147594 2.065430 -0.396703 9 6 0 2.318190 3.192175 -0.136344 10 6 0 1.058436 2.604985 0.481199 11 6 0 0.860323 1.336030 -0.392238 12 6 0 0.098188 0.339145 0.361238 13 8 0 0.988231 -1.394411 -1.059960 14 1 0 4.721923 0.533966 0.472465 15 1 0 2.149217 -3.632025 -0.207789 16 1 0 4.395585 -3.722515 0.848130 17 1 0 0.194052 3.262075 0.428952 18 1 0 1.236582 2.337243 1.522234 19 1 0 2.858942 3.859855 0.530623 20 1 0 0.328158 1.625202 -1.293637 21 1 0 5.683419 -1.631042 1.192628 22 1 0 2.084273 3.723226 -1.065292 23 1 0 0.638927 -0.179254 1.144399 24 6 0 -1.274943 0.145780 0.326705 25 6 0 -1.872591 -0.713103 1.294242 26 6 0 -2.120785 0.758082 -0.636801 27 6 0 -3.220391 -0.916504 1.319099 28 1 0 -1.237585 -1.198561 2.021224 29 6 0 -3.470612 0.540666 -0.635024 30 1 0 -1.697306 1.398494 -1.395151 31 6 0 -4.038139 -0.297083 0.350882 32 1 0 -3.685037 -1.556467 2.054302 33 1 0 -4.090846 1.006432 -1.383045 34 1 0 0.419781 -2.213108 -0.919460 35 17 0 -0.817738 -3.686085 -0.598561 36 1 0 2.328316 0.915935 -1.898873 37 8 0 -5.332178 -0.560894 0.436285 38 6 0 -6.249141 0.006072 -0.516359 39 1 0 -7.227936 -0.354054 -0.221180 40 1 0 -6.222185 1.093300 -0.470165 41 1 0 -6.011721 -0.339000 -1.521236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391311 0.000000 3 C 2.400800 1.400319 0.000000 4 C 2.783527 2.430527 1.392964 0.000000 5 C 2.406582 2.795503 2.402058 1.388780 0.000000 6 C 1.390868 2.419707 2.775813 2.411400 1.390916 7 C 2.540237 1.506054 2.502709 3.794758 4.299979 8 O 2.748620 2.399157 3.698197 4.828262 4.996996 9 C 4.051745 3.566863 4.716581 5.939943 6.228865 10 C 4.316315 3.551248 4.379831 5.619751 6.121740 11 C 3.797452 2.645739 3.151276 4.490468 5.243716 12 C 4.135701 2.969496 2.929467 4.067365 4.981170 13 O 3.614710 2.342901 1.357488 2.413966 3.663466 14 H 1.079427 2.132473 3.376182 3.862933 3.387774 15 H 3.864042 3.401218 2.139214 1.080740 2.158822 16 H 3.388958 3.877261 3.380977 2.139241 1.081768 17 H 5.394530 4.558144 5.259496 6.527798 7.126544 18 H 4.175774 3.628048 4.444429 5.517333 5.884515 19 H 4.444700 4.259349 5.502987 6.620437 6.726627 20 H 4.626831 3.394758 3.746667 5.127057 6.004146 21 H 2.145765 3.395999 3.856974 3.391616 2.149370 22 H 4.809776 4.202320 5.268334 6.565886 6.954218 23 H 3.631174 2.695849 2.621004 3.513618 4.276067 24 C 5.470825 4.265380 3.940734 4.947632 6.018106 25 C 6.129327 5.061753 4.520616 5.205804 6.254483 26 C 6.465383 5.167478 4.890825 6.004511 7.149082 27 C 7.476602 6.374852 5.749829 6.372783 7.481004 28 H 5.726590 4.835084 4.268690 4.735980 5.652553 29 C 7.755985 6.458482 6.040805 7.035614 8.241447 30 H 6.368251 5.051059 4.956279 6.201339 7.307725 31 C 8.208993 6.987735 6.417692 7.205202 8.397642 32 H 8.129041 7.115647 6.415106 6.856447 7.912253 33 H 8.549201 7.219957 6.844272 7.890709 9.119630 34 H 4.354998 3.200006 1.972240 2.519571 3.890567 35 Cl 6.053886 5.040068 3.729328 3.713212 5.018258 36 H 3.165164 2.117908 2.814699 4.105908 4.719167 37 O 9.504898 8.287697 7.655554 8.364732 9.575877 38 C 10.460533 9.178493 8.593183 9.399073 10.655977 39 H 11.411365 10.148804 9.511047 10.239790 11.495034 40 H 10.526730 9.253304 8.824198 9.744594 10.960226 41 H 10.348009 9.017573 8.369134 9.181032 10.491569 6 7 8 9 10 6 C 0.000000 7 C 3.815058 0.000000 8 O 4.138885 1.424301 0.000000 9 C 5.423425 2.323197 1.423113 0.000000 10 C 5.572033 2.443613 2.329466 1.520899 0.000000 11 C 4.966904 1.577337 2.400761 2.374054 1.553186 12 C 5.013176 2.601503 3.585166 3.649079 2.463838 13 O 4.131961 2.731852 4.131980 4.864013 4.286638 14 H 2.148780 2.739302 2.362065 3.635196 4.208365 15 H 3.398879 4.641596 5.787352 6.826665 6.369050 16 H 2.149170 5.381480 6.050405 7.286816 7.162992 17 H 6.639832 3.373734 3.291971 2.199184 1.087040 18 H 5.307118 2.915914 2.721796 2.156773 1.089576 19 H 5.766803 3.228280 2.040395 1.087683 2.195214 20 H 5.802081 2.170176 2.991239 2.784773 2.154838 21 H 1.081189 4.683432 4.756080 6.029457 6.311935 22 H 6.199135 2.779889 2.079891 1.095297 2.166665 23 H 4.328396 2.828000 3.702299 3.978286 2.892716 24 C 6.244040 3.873497 4.875162 4.733449 3.393555 25 C 6.662644 4.995280 5.981789 5.904271 4.501296 26 C 7.351191 4.466327 5.433473 5.087216 3.842970 27 C 7.978228 6.240831 7.237897 7.048081 5.604581 28 H 6.096097 5.045420 5.977441 6.047909 4.702165 29 C 8.562201 5.826209 6.795760 6.386659 5.100945 30 H 7.383385 4.100549 4.991468 4.574505 3.545479 31 C 8.849398 6.601661 7.600994 7.267409 5.866350 32 H 8.495703 7.128279 8.112362 7.961612 6.503297 33 H 9.415505 6.454440 7.381691 6.885309 5.704900 34 H 4.634153 3.715540 5.100993 5.782241 5.058038 35 Cl 6.053056 5.625922 6.988887 7.573516 6.653080 36 H 4.346736 1.095642 2.061327 2.878867 3.182802 37 O 10.096722 7.918232 8.916164 8.540583 7.131953 38 C 11.142768 8.645059 9.620494 9.148487 7.819856 39 H 12.037073 9.673849 10.655343 10.183882 8.826846 40 H 11.319503 8.567130 9.420361 8.800836 7.496514 41 H 11.024574 8.481113 9.536189 9.152843 7.916054 11 12 13 14 15 11 C 0.000000 12 C 1.463679 0.000000 13 O 2.813809 2.411887 0.000000 14 H 4.037694 4.629175 4.472966 0.000000 15 H 5.135839 4.505630 2.661015 4.943384 0.000000 16 H 6.294876 5.933108 4.546530 4.285470 2.483811 17 H 2.197253 2.925285 4.952821 5.286406 7.194214 18 H 2.192989 2.576092 4.544738 4.062195 6.281564 19 H 3.349006 4.477260 5.799726 3.812560 7.561562 20 H 1.085975 2.108422 3.099736 4.859536 5.668665 21 H 5.880269 5.980607 5.212958 2.475959 4.296008 22 H 2.765820 4.175108 5.233693 4.415118 7.405352 23 H 2.169413 1.083733 2.541224 4.198933 4.003876 24 C 2.548124 1.387108 3.068711 6.011184 5.126633 25 C 3.809459 2.421092 3.767061 6.761517 5.191449 26 C 3.046447 2.468892 3.805032 6.935658 6.139219 27 C 4.965361 3.675203 4.858068 8.117944 6.207909 28 H 4.080462 2.627619 3.806089 6.396565 4.728707 29 C 4.410051 3.710725 4.879178 8.267056 7.012586 30 H 2.747945 2.725971 3.889059 6.741061 6.442957 31 C 5.216725 4.184984 5.334698 8.800234 7.051052 32 H 5.917128 4.557697 5.618214 8.806197 6.592687 33 H 5.060080 4.586480 5.627206 9.018372 7.863517 34 H 3.615027 2.873605 1.006549 5.290775 2.347499 35 Cl 5.299066 4.238232 2.954012 7.045835 2.993067 36 H 2.145095 3.227113 2.799518 3.390944 4.855490 37 O 6.529306 5.504959 6.548364 10.113604 8.112827 38 C 7.233856 6.416361 7.391645 11.028177 9.157695 39 H 8.264719 7.381857 8.324140 12.002869 9.933593 40 H 7.087095 6.419275 7.650273 10.998860 9.616544 41 H 7.162776 6.429197 7.094082 10.952079 8.897757 16 17 18 19 20 16 H 0.000000 17 H 8.161684 0.000000 18 H 6.866905 1.771284 0.000000 19 H 7.743024 2.733005 2.435918 0.000000 20 H 7.051894 2.380053 3.043250 3.837508 0.000000 21 H 2.480213 7.393169 5.969111 6.210142 6.742660 22 H 8.027603 2.453234 3.055294 1.779248 2.745503 23 H 5.172520 3.542953 2.613944 4.649687 3.049043 24 C 6.884074 3.446693 3.541123 5.561020 2.717375 25 C 6.967467 4.563089 4.361599 6.624384 4.124086 26 C 8.046356 3.572713 4.292679 5.981769 2.679674 27 C 8.130105 5.469123 5.522023 7.771332 5.087127 28 H 6.283239 4.947948 4.344238 6.677649 4.627472 29 C 9.069262 4.686990 5.480796 7.241478 4.005077 30 H 8.269242 3.221416 4.242650 5.525061 2.040638 31 C 9.116389 5.530384 6.011192 8.054948 5.046204 32 H 8.452400 6.395893 6.298127 8.630285 6.118615 33 H 9.967978 5.170262 6.212342 7.752658 4.463010 34 H 4.605399 5.643296 5.228262 6.703217 3.857593 35 Cl 5.410451 7.096227 6.708091 8.469607 5.477772 36 H 5.773633 3.934237 3.862120 3.853657 2.206808 37 O 10.236935 6.719699 7.261342 9.308403 6.309600 38 C 11.361090 7.280790 8.101004 9.945099 6.818108 39 H 12.148917 8.281604 9.051554 10.957525 7.884299 40 H 11.733159 6.832283 7.819863 9.545799 6.623294 41 H 11.197057 7.435226 8.304389 10.026424 6.641081 21 22 23 24 25 21 H 0.000000 22 H 6.835220 0.000000 23 H 5.249468 4.711805 0.000000 24 C 7.233652 5.100990 2.106458 0.000000 25 C 7.612241 6.395716 2.571997 1.425128 0.000000 26 C 8.364229 5.163158 3.415740 1.420812 2.440268 27 C 8.933331 7.439884 3.932988 2.428593 1.363289 28 H 6.983831 6.692182 2.308485 2.163341 1.080466 29 C 9.583992 6.416429 4.535740 2.429366 2.801370 30 H 8.387478 4.451238 3.794283 2.170823 3.423799 31 C 9.848689 7.460051 4.745366 2.798565 2.398459 32 H 9.408295 8.419736 4.628316 3.419180 2.138672 33 H 10.446368 6.753816 5.492228 3.404890 3.878830 34 H 5.701368 6.166997 2.905874 3.160596 3.522138 35 Cl 7.049582 7.971035 4.178235 3.968419 3.678864 36 H 5.225054 2.938587 3.648970 4.304626 5.522442 37 O 11.093270 8.695525 6.025045 4.119776 3.567633 38 C 12.164981 9.141353 7.087872 5.047070 4.790582 39 H 13.051154 10.200684 7.986419 5.999011 5.577198 40 H 12.326002 8.733151 7.162476 5.099804 5.029433 41 H 12.075211 9.069437 7.166746 5.107540 5.019887 26 27 28 29 30 26 C 0.000000 27 C 2.799806 0.000000 28 H 3.416664 2.122277 0.000000 29 C 1.367226 2.450418 3.881621 0.000000 30 H 1.079147 3.878938 4.315977 2.111463 0.000000 31 C 2.401070 1.410617 3.383167 1.412770 3.376850 32 H 3.878925 1.079802 2.473705 3.417078 4.957983 33 H 2.121249 3.428842 4.959047 1.077573 2.425467 34 H 3.919482 4.465779 3.524740 4.774865 4.213313 35 Cl 4.631416 4.137722 3.636939 4.990440 5.221220 36 H 4.627337 6.670931 5.705603 5.946907 4.085613 37 O 3.633766 2.316347 4.436705 2.413828 4.517262 38 C 4.198017 3.659696 5.745099 2.831977 4.840487 39 H 5.243336 4.330037 6.451812 3.884491 5.919248 40 H 4.118449 4.031321 6.025437 2.811359 4.628528 41 H 4.138260 4.023995 6.006684 2.831328 4.652844 31 32 33 34 35 31 C 0.000000 32 H 2.147643 0.000000 33 H 2.169892 4.306796 0.000000 34 H 5.015773 5.111162 5.561124 0.000000 35 Cl 4.770510 4.449086 5.774804 1.950409 0.000000 36 H 6.860362 7.609256 6.440489 3.793766 5.724252 37 O 1.323414 2.514402 2.703216 6.136195 5.587298 38 C 2.394271 3.952777 2.531818 7.040012 6.568022 39 H 3.241188 4.379012 3.611397 7.901345 7.234327 40 H 2.716126 4.453237 2.320238 7.433029 7.215751 41 H 2.720589 4.436232 2.349265 6.725967 6.247541 36 37 38 39 40 36 H 0.000000 37 O 8.143535 0.000000 38 C 8.735672 1.438680 0.000000 39 H 9.785166 2.017162 1.083910 0.000000 40 H 8.670856 2.085695 1.088544 1.779989 0.000000 41 H 8.442375 2.083963 1.088678 1.780323 1.789002 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3982580 0.1588511 0.1217352 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1904.3182276442 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1904.2270507245 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53936 LenP2D= 109312. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.12D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000029 -0.000458 -0.002706 Rot= 1.000000 0.000080 -0.000003 -0.000060 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26892108. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 2991. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2972 511. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2991. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2987 1935. Error on total polarization charges = 0.01955 SCF Done: E(RB3LYP) = -1383.68589583 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.64314457D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53936 LenP2D= 109312. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 39 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 42 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 120 vectors produced by pass 0 Test12= 7.35D-14 1.00D-09 XBig12= 1.37D-01 1.44D-01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 7.35D-14 1.00D-09 XBig12= 3.18D-02 4.26D-02. 120 vectors produced by pass 2 Test12= 7.35D-14 1.00D-09 XBig12= 3.96D-04 1.96D-03. 120 vectors produced by pass 3 Test12= 7.35D-14 1.00D-09 XBig12= 2.21D-06 1.79D-04. 120 vectors produced by pass 4 Test12= 7.35D-14 1.00D-09 XBig12= 6.16D-09 6.67D-06. 120 vectors produced by pass 5 Test12= 7.35D-14 1.00D-09 XBig12= 1.88D-11 2.97D-07. 44 vectors produced by pass 6 Test12= 7.35D-14 1.00D-09 XBig12= 4.33D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 764 with 126 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41806 -19.20366 -19.15499 -19.14410 -10.28952 Alpha occ. eigenvalues -- -10.25960 -10.24740 -10.24002 -10.23848 -10.22805 Alpha occ. eigenvalues -- -10.22261 -10.21900 -10.21665 -10.21226 -10.20784 Alpha occ. eigenvalues -- -10.20219 -10.19493 -10.18604 -10.17883 -10.17784 Alpha occ. eigenvalues -- -10.17421 -10.17208 -9.35090 -7.10725 -7.10649 Alpha occ. eigenvalues -- -7.10643 -1.11601 -1.06226 -1.05733 -0.90336 Alpha occ. eigenvalues -- -0.86218 -0.85071 -0.80022 -0.79430 -0.78967 Alpha occ. eigenvalues -- -0.75151 -0.74460 -0.72867 -0.71058 -0.68914 Alpha occ. eigenvalues -- -0.65541 -0.63995 -0.62826 -0.61159 -0.60850 Alpha occ. eigenvalues -- -0.57790 -0.56914 -0.54798 -0.54283 -0.52604 Alpha occ. eigenvalues -- -0.50866 -0.50113 -0.49702 -0.49401 -0.47834 Alpha occ. eigenvalues -- -0.47320 -0.46461 -0.46076 -0.44983 -0.44269 Alpha occ. eigenvalues -- -0.43412 -0.43249 -0.42193 -0.41932 -0.41523 Alpha occ. eigenvalues -- -0.40439 -0.39401 -0.38766 -0.37943 -0.37111 Alpha occ. eigenvalues -- -0.36742 -0.36191 -0.35597 -0.34781 -0.34262 Alpha occ. eigenvalues -- -0.33703 -0.29936 -0.28322 -0.27551 -0.25985 Alpha occ. eigenvalues -- -0.25660 -0.25095 -0.24987 -0.23290 Alpha virt. eigenvalues -- -0.12987 -0.04153 -0.01960 -0.00639 -0.00182 Alpha virt. eigenvalues -- 0.02994 0.04186 0.04550 0.05213 0.05878 Alpha virt. eigenvalues -- 0.06303 0.07193 0.07497 0.08630 0.09050 Alpha virt. eigenvalues -- 0.09248 0.09667 0.09841 0.10496 0.11047 Alpha virt. eigenvalues -- 0.11513 0.11943 0.12158 0.12408 0.12655 Alpha virt. eigenvalues -- 0.13526 0.13757 0.14262 0.14528 0.15258 Alpha virt. eigenvalues -- 0.15738 0.16613 0.17328 0.17561 0.18337 Alpha virt. eigenvalues -- 0.18876 0.19370 0.19586 0.19903 0.20529 Alpha virt. eigenvalues -- 0.21043 0.21387 0.21918 0.21998 0.22372 Alpha virt. eigenvalues -- 0.22831 0.23075 0.23692 0.24329 0.24562 Alpha virt. eigenvalues -- 0.25080 0.25485 0.25669 0.26950 0.27282 Alpha virt. eigenvalues -- 0.27946 0.28094 0.28818 0.29045 0.29953 Alpha virt. eigenvalues -- 0.30333 0.31029 0.31213 0.31634 0.32066 Alpha virt. eigenvalues -- 0.32484 0.32964 0.33407 0.33589 0.33794 Alpha virt. eigenvalues -- 0.34865 0.35138 0.35570 0.36112 0.36337 Alpha virt. eigenvalues -- 0.36665 0.37078 0.37321 0.37824 0.37974 Alpha virt. eigenvalues -- 0.38300 0.38754 0.39120 0.39684 0.39772 Alpha virt. eigenvalues -- 0.40513 0.40763 0.40979 0.41547 0.41791 Alpha virt. eigenvalues -- 0.42010 0.42314 0.42413 0.43295 0.43479 Alpha virt. eigenvalues -- 0.43702 0.43926 0.44160 0.44493 0.44689 Alpha virt. eigenvalues -- 0.45379 0.45820 0.46041 0.46410 0.46597 Alpha virt. eigenvalues -- 0.46816 0.47610 0.48325 0.48767 0.49128 Alpha virt. eigenvalues -- 0.49551 0.50061 0.50393 0.50547 0.51203 Alpha virt. eigenvalues -- 0.51678 0.51793 0.52437 0.53015 0.53430 Alpha virt. eigenvalues -- 0.54077 0.54601 0.56512 0.57339 0.58147 Alpha virt. eigenvalues -- 0.58646 0.58710 0.59528 0.60051 0.60730 Alpha virt. eigenvalues -- 0.61209 0.61573 0.61580 0.62352 0.63135 Alpha virt. eigenvalues -- 0.63526 0.63853 0.65165 0.65330 0.65968 Alpha virt. eigenvalues -- 0.66645 0.66924 0.67248 0.67643 0.68257 Alpha virt. eigenvalues -- 0.68682 0.69158 0.70225 0.70471 0.71495 Alpha virt. eigenvalues -- 0.71854 0.72360 0.72711 0.73300 0.74125 Alpha virt. eigenvalues -- 0.74409 0.75466 0.75675 0.76144 0.77190 Alpha virt. eigenvalues -- 0.77431 0.78271 0.78511 0.79399 0.79729 Alpha virt. eigenvalues -- 0.80676 0.81383 0.81805 0.82400 0.82678 Alpha virt. eigenvalues -- 0.83604 0.84007 0.84855 0.85265 0.85451 Alpha virt. eigenvalues -- 0.86602 0.86927 0.87790 0.88352 0.88754 Alpha virt. eigenvalues -- 0.89079 0.90477 0.91328 0.91494 0.92227 Alpha virt. eigenvalues -- 0.93057 0.93705 0.94226 0.94717 0.94863 Alpha virt. eigenvalues -- 0.95468 0.96078 0.96638 0.97258 0.97533 Alpha virt. eigenvalues -- 0.98099 0.98575 0.99029 0.99738 1.00300 Alpha virt. eigenvalues -- 1.00704 1.01561 1.01939 1.02405 1.02998 Alpha virt. eigenvalues -- 1.04135 1.04731 1.04939 1.05033 1.05680 Alpha virt. eigenvalues -- 1.06726 1.07097 1.07662 1.08772 1.09317 Alpha virt. eigenvalues -- 1.10015 1.10446 1.11988 1.12782 1.13050 Alpha virt. eigenvalues -- 1.13859 1.14055 1.15206 1.15378 1.16319 Alpha virt. eigenvalues -- 1.17130 1.17766 1.18109 1.18181 1.19354 Alpha virt. eigenvalues -- 1.20987 1.21201 1.21514 1.21898 1.22346 Alpha virt. eigenvalues -- 1.23227 1.23791 1.23913 1.24773 1.24840 Alpha virt. eigenvalues -- 1.25657 1.26737 1.27602 1.28659 1.29326 Alpha virt. eigenvalues -- 1.29863 1.30048 1.30184 1.31119 1.31629 Alpha virt. eigenvalues -- 1.32135 1.33024 1.33297 1.34236 1.34362 Alpha virt. eigenvalues -- 1.35081 1.35397 1.35858 1.36516 1.37189 Alpha virt. eigenvalues -- 1.37618 1.38339 1.38661 1.39677 1.39947 Alpha virt. eigenvalues -- 1.40435 1.41315 1.41546 1.41748 1.42263 Alpha virt. eigenvalues -- 1.43507 1.43719 1.44866 1.45264 1.45812 Alpha virt. eigenvalues -- 1.47026 1.47572 1.47823 1.47912 1.48567 Alpha virt. eigenvalues -- 1.49046 1.49766 1.50662 1.51078 1.51955 Alpha virt. eigenvalues -- 1.52760 1.53224 1.53362 1.54795 1.55155 Alpha virt. eigenvalues -- 1.55307 1.56132 1.57168 1.57807 1.58347 Alpha virt. eigenvalues -- 1.58552 1.59322 1.59626 1.60789 1.61933 Alpha virt. eigenvalues -- 1.62239 1.63742 1.64297 1.64974 1.65945 Alpha virt. eigenvalues -- 1.66694 1.66960 1.67161 1.67705 1.68533 Alpha virt. eigenvalues -- 1.70327 1.70456 1.71511 1.72525 1.73357 Alpha virt. eigenvalues -- 1.74281 1.75613 1.76159 1.76635 1.78320 Alpha virt. eigenvalues -- 1.79356 1.80230 1.81603 1.82131 1.83574 Alpha virt. eigenvalues -- 1.83988 1.84074 1.85040 1.86515 1.86748 Alpha virt. eigenvalues -- 1.88169 1.88687 1.89342 1.90569 1.91342 Alpha virt. eigenvalues -- 1.91590 1.91720 1.93007 1.94320 1.95498 Alpha virt. eigenvalues -- 1.95548 1.97083 1.97939 1.98221 1.99485 Alpha virt. eigenvalues -- 1.99546 2.00480 2.02239 2.02922 2.03256 Alpha virt. eigenvalues -- 2.04434 2.05756 2.06701 2.07219 2.08041 Alpha virt. eigenvalues -- 2.10266 2.10519 2.11820 2.12920 2.14112 Alpha virt. eigenvalues -- 2.15137 2.15518 2.16476 2.16770 2.16966 Alpha virt. eigenvalues -- 2.17337 2.17831 2.18319 2.18944 2.19643 Alpha virt. eigenvalues -- 2.19981 2.20571 2.22027 2.23990 2.24501 Alpha virt. eigenvalues -- 2.25357 2.25724 2.26166 2.27914 2.28357 Alpha virt. eigenvalues -- 2.28623 2.29724 2.31252 2.31707 2.32489 Alpha virt. eigenvalues -- 2.33647 2.34457 2.35411 2.36664 2.37400 Alpha virt. eigenvalues -- 2.38385 2.39468 2.40393 2.41159 2.42000 Alpha virt. eigenvalues -- 2.43226 2.45030 2.45909 2.48176 2.49271 Alpha virt. eigenvalues -- 2.49676 2.51542 2.51809 2.53329 2.54431 Alpha virt. eigenvalues -- 2.54774 2.56686 2.57972 2.59264 2.59662 Alpha virt. eigenvalues -- 2.60747 2.61940 2.63324 2.63996 2.64809 Alpha virt. eigenvalues -- 2.66101 2.66777 2.67400 2.67809 2.68428 Alpha virt. eigenvalues -- 2.69067 2.70166 2.70864 2.71890 2.72278 Alpha virt. eigenvalues -- 2.72989 2.73498 2.74311 2.74936 2.75178 Alpha virt. eigenvalues -- 2.76084 2.76300 2.76790 2.77145 2.78021 Alpha virt. eigenvalues -- 2.78831 2.78878 2.79905 2.80513 2.81073 Alpha virt. eigenvalues -- 2.81876 2.82667 2.83340 2.83526 2.84377 Alpha virt. eigenvalues -- 2.84960 2.85368 2.85871 2.86387 2.86601 Alpha virt. eigenvalues -- 2.87731 2.88112 2.88962 2.89468 2.90811 Alpha virt. eigenvalues -- 2.91318 2.92059 2.93187 2.93999 2.94541 Alpha virt. eigenvalues -- 2.95331 2.95632 2.96397 2.97102 2.97527 Alpha virt. eigenvalues -- 2.97997 2.98293 2.98935 2.99875 3.00373 Alpha virt. eigenvalues -- 3.01233 3.01442 3.02022 3.02748 3.03207 Alpha virt. eigenvalues -- 3.03507 3.03872 3.04150 3.04687 3.05268 Alpha virt. eigenvalues -- 3.05908 3.06650 3.06953 3.07608 3.07833 Alpha virt. eigenvalues -- 3.08529 3.08790 3.10323 3.11523 3.11915 Alpha virt. eigenvalues -- 3.12213 3.13077 3.13127 3.13713 3.14332 Alpha virt. eigenvalues -- 3.14484 3.15266 3.15775 3.16408 3.17114 Alpha virt. eigenvalues -- 3.17916 3.18820 3.18979 3.19589 3.20211 Alpha virt. eigenvalues -- 3.20654 3.21257 3.21911 3.22316 3.22600 Alpha virt. eigenvalues -- 3.23391 3.24412 3.25241 3.25713 3.26300 Alpha virt. eigenvalues -- 3.26687 3.27132 3.27875 3.28467 3.28761 Alpha virt. eigenvalues -- 3.29306 3.29878 3.30442 3.31140 3.31570 Alpha virt. eigenvalues -- 3.32115 3.33465 3.33987 3.34420 3.34824 Alpha virt. eigenvalues -- 3.35919 3.36417 3.37172 3.37677 3.38141 Alpha virt. eigenvalues -- 3.38622 3.38821 3.39665 3.40423 3.41680 Alpha virt. eigenvalues -- 3.41909 3.42380 3.43588 3.44137 3.44584 Alpha virt. eigenvalues -- 3.44962 3.45788 3.46305 3.46875 3.47214 Alpha virt. eigenvalues -- 3.48062 3.48753 3.49479 3.49557 3.50346 Alpha virt. eigenvalues -- 3.51051 3.51361 3.52181 3.52818 3.53433 Alpha virt. eigenvalues -- 3.54591 3.55469 3.56127 3.56296 3.56969 Alpha virt. eigenvalues -- 3.58121 3.58390 3.59096 3.60143 3.60508 Alpha virt. eigenvalues -- 3.61546 3.62573 3.63031 3.63744 3.64252 Alpha virt. eigenvalues -- 3.65396 3.66490 3.66972 3.67182 3.68262 Alpha virt. eigenvalues -- 3.68886 3.69396 3.70188 3.70697 3.71668 Alpha virt. eigenvalues -- 3.72735 3.73262 3.73904 3.74430 3.75040 Alpha virt. eigenvalues -- 3.76101 3.76635 3.77094 3.77707 3.78868 Alpha virt. eigenvalues -- 3.79195 3.80303 3.80412 3.80610 3.81148 Alpha virt. eigenvalues -- 3.81588 3.82914 3.83715 3.84282 3.84540 Alpha virt. eigenvalues -- 3.84991 3.85139 3.85844 3.87244 3.87986 Alpha virt. eigenvalues -- 3.88251 3.88356 3.89346 3.89991 3.91045 Alpha virt. eigenvalues -- 3.91582 3.91845 3.93449 3.94006 3.94623 Alpha virt. eigenvalues -- 3.94882 3.95994 3.96354 3.97134 3.97724 Alpha virt. eigenvalues -- 3.98295 3.99026 3.99718 4.00940 4.02052 Alpha virt. eigenvalues -- 4.03267 4.03835 4.04089 4.05043 4.05586 Alpha virt. eigenvalues -- 4.06501 4.06976 4.07643 4.07967 4.09089 Alpha virt. eigenvalues -- 4.09824 4.10084 4.10879 4.11263 4.11864 Alpha virt. eigenvalues -- 4.13039 4.13913 4.15093 4.15263 4.16502 Alpha virt. eigenvalues -- 4.17129 4.17569 4.18514 4.18998 4.19909 Alpha virt. eigenvalues -- 4.20442 4.20977 4.21064 4.21929 4.22896 Alpha virt. eigenvalues -- 4.23488 4.23604 4.23857 4.25052 4.25605 Alpha virt. eigenvalues -- 4.26223 4.26343 4.27286 4.28171 4.29225 Alpha virt. eigenvalues -- 4.29360 4.30103 4.30925 4.31481 4.32083 Alpha virt. eigenvalues -- 4.32885 4.34307 4.35322 4.35437 4.37009 Alpha virt. eigenvalues -- 4.37230 4.38581 4.39723 4.40414 4.42454 Alpha virt. eigenvalues -- 4.42767 4.43447 4.44922 4.45985 4.47573 Alpha virt. eigenvalues -- 4.48984 4.50118 4.50305 4.51071 4.51745 Alpha virt. eigenvalues -- 4.52360 4.52769 4.53556 4.54091 4.55644 Alpha virt. eigenvalues -- 4.56555 4.57537 4.59170 4.59752 4.61797 Alpha virt. eigenvalues -- 4.62779 4.64113 4.65134 4.66119 4.67207 Alpha virt. eigenvalues -- 4.67962 4.68442 4.69044 4.69239 4.70968 Alpha virt. eigenvalues -- 4.71387 4.71769 4.72539 4.73265 4.73481 Alpha virt. eigenvalues -- 4.74074 4.75881 4.76844 4.77538 4.77683 Alpha virt. eigenvalues -- 4.80224 4.80750 4.81809 4.82191 4.83710 Alpha virt. eigenvalues -- 4.85786 4.86374 4.88780 4.90241 4.90833 Alpha virt. eigenvalues -- 4.92114 4.93273 4.94491 4.95528 4.96114 Alpha virt. eigenvalues -- 4.96280 4.97819 4.98182 4.99774 5.00603 Alpha virt. eigenvalues -- 5.01577 5.02479 5.03015 5.04873 5.06571 Alpha virt. eigenvalues -- 5.08023 5.11097 5.11234 5.12807 5.13422 Alpha virt. eigenvalues -- 5.14248 5.14935 5.16796 5.17391 5.19024 Alpha virt. eigenvalues -- 5.20214 5.20293 5.22724 5.24149 5.24991 Alpha virt. eigenvalues -- 5.25135 5.26445 5.26919 5.29181 5.29961 Alpha virt. eigenvalues -- 5.30967 5.31604 5.32660 5.33686 5.34830 Alpha virt. eigenvalues -- 5.36106 5.37530 5.38403 5.38758 5.40663 Alpha virt. eigenvalues -- 5.41826 5.43248 5.44377 5.45987 5.47884 Alpha virt. eigenvalues -- 5.50185 5.51180 5.52798 5.54071 5.54947 Alpha virt. eigenvalues -- 5.55188 5.56484 5.56904 5.59427 5.60488 Alpha virt. eigenvalues -- 5.62269 5.63919 5.64902 5.67186 5.68097 Alpha virt. eigenvalues -- 5.69899 5.71074 5.73556 5.74459 5.76289 Alpha virt. eigenvalues -- 5.78878 5.80145 5.84896 5.86370 5.89388 Alpha virt. eigenvalues -- 5.91676 5.94176 5.96930 6.00505 6.04350 Alpha virt. eigenvalues -- 6.05756 6.09298 6.09790 6.18381 6.25521 Alpha virt. eigenvalues -- 6.26613 6.31689 6.37463 6.40509 6.43088 Alpha virt. eigenvalues -- 6.49366 6.58027 6.66945 6.70948 6.78909 Alpha virt. eigenvalues -- 6.81362 6.83819 6.85470 6.90571 6.90920 Alpha virt. eigenvalues -- 6.92096 6.93885 7.06330 7.16769 7.28565 Alpha virt. eigenvalues -- 7.33609 7.41784 7.47015 7.47495 7.58211 Alpha virt. eigenvalues -- 8.13334 8.13481 8.16858 8.19888 8.27294 Alpha virt. eigenvalues -- 10.78159 10.82640 10.98120 22.62077 22.79447 Alpha virt. eigenvalues -- 22.98384 23.07239 23.11135 23.13695 23.15729 Alpha virt. eigenvalues -- 23.20966 23.21956 23.25921 23.27580 23.28895 Alpha virt. eigenvalues -- 23.34558 23.40517 23.49399 23.55716 24.02062 Alpha virt. eigenvalues -- 24.05813 24.85144 44.25077 44.31555 44.45669 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.374077 0.059735 0.208120 -0.262205 0.140145 0.300709 2 C 0.059735 6.219401 -0.275425 0.302475 -0.269746 0.144037 3 C 0.208120 -0.275425 5.714824 0.009897 0.274613 -0.257396 4 C -0.262205 0.302475 0.009897 5.517568 0.132958 0.169002 5 C 0.140145 -0.269746 0.274613 0.132958 5.246334 0.280210 6 C 0.300709 0.144037 -0.257396 0.169002 0.280210 5.158092 7 C -0.079298 0.197729 -0.041436 -0.006762 -0.001672 0.004257 8 O 0.036057 -0.134461 0.003229 -0.000370 0.000539 0.000361 9 C -0.003489 0.004469 0.001184 0.000099 -0.000036 0.000030 10 C 0.001116 -0.002717 0.003260 -0.000238 0.000087 -0.000144 11 C 0.027625 0.084049 -0.086330 0.013280 -0.003015 0.001800 12 C -0.007815 -0.047801 -0.011488 -0.006717 0.001526 -0.000628 13 O 0.005430 -0.156862 0.368701 -0.079596 0.011400 -0.002073 14 H 0.439532 -0.060095 0.015647 -0.007066 0.013695 -0.038717 15 H -0.012168 0.039966 -0.109584 0.454194 -0.074618 0.023986 16 H 0.008860 -0.003632 0.010827 -0.036224 0.426379 -0.037157 17 H -0.000167 -0.000237 0.000002 -0.000002 -0.000001 0.000003 18 H 0.001446 -0.002915 0.000649 -0.000075 0.000014 0.000014 19 H -0.001023 0.002870 -0.000021 0.000008 -0.000007 -0.000051 20 H -0.000586 0.003474 0.000115 0.000129 -0.000023 0.000046 21 H -0.044684 0.012926 -0.004498 0.012079 -0.040510 0.434229 22 H 0.000730 -0.003064 0.000284 -0.000017 0.000004 0.000021 23 H -0.003238 0.004586 -0.001062 0.005858 -0.001120 0.000950 24 C 0.002003 -0.021128 0.018275 -0.004331 0.001166 -0.000637 25 C -0.000140 0.002464 -0.000567 0.000770 -0.000142 0.000051 26 C -0.000175 -0.003569 0.005009 0.000303 0.000006 -0.000004 27 C 0.000031 -0.000778 0.000080 -0.000243 0.000048 -0.000012 28 H -0.000101 0.000265 0.000166 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-0.000000 9 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000002 -0.000000 -0.000001 0.000001 12 C 0.000089 0.000063 -0.000001 0.000005 -0.000007 13 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H 0.000000 0.000001 0.000000 -0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.001939 0.000876 -0.000074 0.000435 0.000070 25 C 0.001801 -0.000314 0.000106 -0.000521 0.000022 26 C 0.013513 -0.005658 0.000512 -0.002663 -0.001422 27 C -0.051069 0.001607 -0.001065 0.003041 0.001168 28 H -0.000134 0.000022 0.000000 -0.000003 -0.000001 29 C -0.083078 -0.007643 -0.000960 0.005001 0.003620 30 H -0.000075 -0.000096 0.000002 -0.000031 0.000011 31 C 0.403463 -0.057178 0.003274 -0.008863 -0.007078 32 H 0.010604 -0.000429 -0.000216 0.000175 0.000117 33 H -0.007982 0.003489 -0.000515 0.001713 0.000999 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000025 -0.000022 0.000000 0.000001 0.000001 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.821159 0.232124 -0.027299 -0.037257 -0.036729 38 C 0.232124 4.763105 0.404194 0.408752 0.410382 39 H -0.027299 0.404194 0.518690 -0.019000 -0.018722 40 H -0.037257 0.408752 -0.019000 0.544168 -0.032624 41 H -0.036729 0.410382 -0.018722 -0.032624 0.540556 Mulliken charges: 1 1 C -0.192841 2 C -0.032960 3 C 0.177187 4 C -0.196801 5 C -0.135850 6 C -0.181852 7 C 0.174635 8 O -0.350420 9 C 0.024895 10 C -0.185017 11 C 0.058301 12 C 0.105953 13 O -0.378782 14 H 0.143309 15 H 0.108631 16 H 0.148988 17 H 0.106316 18 H 0.102192 19 H 0.100461 20 H 0.085149 21 H 0.144918 22 H 0.084420 23 H 0.182082 24 C 0.005334 25 C -0.071313 26 C -0.153496 27 C -0.188246 28 H 0.146889 29 C -0.154955 30 H 0.158548 31 C 0.308521 32 H 0.151090 33 H 0.152819 34 H 0.235695 35 Cl -0.817537 36 H 0.105789 37 O -0.237160 38 C -0.153275 39 H 0.141073 40 H 0.137674 41 H 0.139636 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049532 2 C -0.032960 3 C 0.177187 4 C -0.088169 5 C 0.013137 6 C -0.036934 7 C 0.280424 8 O -0.350420 9 C 0.209776 10 C 0.023492 11 C 0.143450 12 C 0.288035 13 O -0.143087 24 C 0.005334 25 C 0.075576 26 C 0.005053 27 C -0.037156 29 C -0.002136 31 C 0.308521 35 Cl -0.817537 37 O -0.237160 38 C 0.265108 APT charges: 1 1 C -0.775968 2 C -0.230887 3 C -0.283213 4 C -0.460782 5 C -0.698018 6 C -0.770797 7 C -0.296377 8 O -0.241836 9 C -1.008077 10 C -0.589953 11 C -0.182242 12 C -0.013792 13 O -0.498035 14 H 0.670258 15 H 0.411011 16 H 1.054010 17 H 0.378631 18 H 0.273490 19 H 0.750754 20 H 0.290854 21 H 1.141097 22 H 0.455069 23 H 0.346324 24 C -0.336548 25 C -0.582616 26 C -0.625782 27 C -0.543156 28 H 0.323449 29 C -0.429367 30 H 0.334067 31 C -0.018485 32 H 0.802083 33 H 0.789544 34 H 0.260962 35 Cl -0.721091 36 H 0.415304 37 O 0.296774 38 C -1.352133 39 H 1.204128 40 H 0.287467 41 H 0.173881 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.105711 2 C -0.230887 3 C -0.283213 4 C -0.049771 5 C 0.355992 6 C 0.370300 7 C 0.118927 8 O -0.241836 9 C 0.197745 10 C 0.062168 11 C 0.108611 12 C 0.332532 13 O -0.237072 24 C -0.336548 25 C -0.259168 26 C -0.291715 27 C 0.258928 29 C 0.360177 31 C -0.018485 35 Cl -0.721091 37 O 0.296774 38 C 0.313343 Electronic spatial extent (au): = 8737.9414 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.0077 Y= 15.9492 Z= 2.3997 Tot= 17.5853 Quadrupole moment (field-independent basis, Debye-Ang): XX= -96.6165 YY= -172.0630 ZZ= -134.0221 XY= -14.7753 XZ= 9.1911 YZ= -13.4961 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 37.6174 YY= -37.8292 ZZ= 0.2118 XY= -14.7753 XZ= 9.1911 YZ= -13.4961 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -339.4191 YYY= 384.4141 ZZZ= 18.1860 XYY= 50.1073 XXY= 73.4051 XXZ= -16.6461 XZZ= -26.2720 YZZ= 70.5786 YYZ= 41.4618 XYZ= 14.2917 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6113.6138 YYYY= -3786.5366 ZZZZ= -555.9441 XXXY= -151.3142 XXXZ= 396.9818 YYYX= -153.8455 YYYZ= -128.0789 ZZZX= -20.3863 ZZZY= -27.8510 XXYY= -1853.4660 XXZZ= -1392.7608 YYZZ= -652.0642 XXYZ= -57.5043 YYXZ= 3.5502 ZZXY= 28.4670 N-N= 1.904227050725D+03 E-N=-7.054114844633D+03 KE= 1.378341905511D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 591.584 22.721 364.969 21.868 -29.818 286.449 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53936 LenP2D= 109312. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060373 0.000024866 0.000037234 2 6 -0.000003695 0.000007500 -0.000013471 3 6 -0.000000631 -0.000012462 -0.000020224 4 6 0.000003758 0.000012679 0.000027848 5 6 -0.000049670 0.000031672 0.000076779 6 6 -0.000056419 0.000052880 0.000093088 7 6 -0.000017276 -0.000008850 -0.000080633 8 8 -0.000071204 0.000002633 -0.000176901 9 6 0.000037253 0.000003935 -0.000066984 10 6 0.000084765 -0.000016415 0.000037324 11 6 0.000007403 0.000032995 -0.000008063 12 6 0.000004038 0.000009609 -0.000007667 13 8 0.000034321 -0.000029808 -0.000066787 14 1 -0.000066512 0.000038891 0.000048022 15 1 0.000010202 -0.000001935 0.000016747 16 1 -0.000045471 0.000050202 0.000119530 17 1 0.000123762 -0.000036876 0.000124830 18 1 0.000159062 -0.000052058 -0.000048119 19 1 0.000077395 -0.000038595 -0.000111544 20 1 -0.000005452 0.000064024 0.000042285 21 1 -0.000093072 0.000065387 0.000135968 22 1 -0.000035774 0.000002640 0.000009960 23 1 0.000001870 -0.000009775 -0.000045389 24 6 -0.000008217 0.000010565 -0.000004558 25 6 0.000022091 -0.000031452 -0.000043621 26 6 -0.000006959 0.000047564 0.000030360 27 6 0.000012590 -0.000051780 -0.000042079 28 1 0.000023339 -0.000059011 -0.000073767 29 6 -0.000019845 0.000030368 0.000036785 30 1 -0.000030118 0.000082021 0.000066744 31 6 0.000012445 -0.000015064 -0.000007338 32 1 0.000035374 -0.000084742 -0.000076079 33 1 -0.000018544 0.000061501 0.000067158 34 1 0.000021327 -0.000024422 -0.000075537 35 17 0.000011022 -0.000026868 -0.000068129 36 1 -0.000081875 -0.000076535 -0.000024304 37 8 0.000011925 -0.000030598 -0.000019302 38 6 -0.000005105 -0.000004508 0.000013482 39 1 0.000011556 -0.000042189 0.000001091 40 1 -0.000026123 -0.000029970 0.000075877 41 1 -0.000003161 0.000051982 0.000019386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176901 RMS 0.000053082 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 40 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 2.49755 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.165839 -0.378988 0.327652 2 6 0 2.918716 -0.319922 -0.286113 3 6 0 2.208803 -1.511371 -0.479900 4 6 0 2.729645 -2.732241 -0.057427 5 6 0 3.981165 -2.768772 0.543532 6 6 0 4.701512 -1.595034 0.738645 7 6 0 2.335024 0.965509 -0.810681 8 8 0 3.147904 2.065251 -0.412611 9 6 0 2.320959 3.191491 -0.142160 10 6 0 1.065954 2.603161 0.483738 11 6 0 0.860380 1.337611 -0.392602 12 6 0 0.097947 0.340456 0.360010 13 8 0 0.990114 -1.396741 -1.066513 14 1 0 4.715792 0.537807 0.476685 15 1 0 2.149992 -3.632191 -0.206091 16 1 0 4.391897 -3.718320 0.859570 17 1 0 0.201724 3.261057 0.440605 18 1 0 1.252255 2.331454 1.522282 19 1 0 2.867280 3.857091 0.522350 20 1 0 0.326406 1.631588 -1.291369 21 1 0 5.676149 -1.624989 1.205691 22 1 0 2.079821 3.725373 -1.067575 23 1 0 0.639514 -0.180640 1.140789 24 6 0 -1.274855 0.146841 0.326016 25 6 0 -1.871145 -0.716513 1.290619 26 6 0 -2.122077 0.762600 -0.634278 27 6 0 -3.218626 -0.921388 1.315473 28 1 0 -1.235122 -1.204459 2.015020 29 6 0 -3.471623 0.544040 -0.632312 30 1 0 -1.699739 1.406794 -1.390036 31 6 0 -4.037629 -0.298683 0.350342 32 1 0 -3.682181 -1.565019 2.048139 33 1 0 -4.092940 1.012591 -1.377669 34 1 0 0.421809 -2.215358 -0.926354 35 17 0 -0.816631 -3.688630 -0.604862 36 1 0 2.320473 0.908252 -1.904606 37 8 0 -5.331151 -0.564378 0.435291 38 6 0 -6.249528 0.005257 -0.514481 39 1 0 -7.227496 -0.358180 -0.220670 40 1 0 -6.224625 1.092280 -0.463158 41 1 0 -6.011707 -0.334686 -1.520982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391226 0.000000 3 C 2.400921 1.400387 0.000000 4 C 2.783656 2.430500 1.392940 0.000000 5 C 2.406611 2.795349 2.402028 1.388809 0.000000 6 C 1.390910 2.419587 2.775870 2.411479 1.390910 7 C 2.540739 1.506055 2.502056 3.794269 4.299829 8 O 2.749269 2.399495 3.698468 4.828770 4.997630 9 C 4.046310 3.564836 4.716308 5.938418 6.225046 10 C 4.304283 3.545393 4.377679 5.614912 6.112258 11 C 3.793617 2.644901 3.153183 4.491123 5.241949 12 C 4.131149 2.968217 2.930943 4.067131 4.977988 13 O 3.614518 2.342663 1.357371 2.414079 3.663482 14 H 1.079432 2.132379 3.376268 3.863065 3.387862 15 H 3.864176 3.401245 2.139231 1.080745 2.158848 16 H 3.388979 3.877107 3.380932 2.139233 1.081768 17 H 5.383018 4.553414 5.258495 6.523652 7.117135 18 H 4.154829 3.616238 4.437456 5.506284 5.866618 19 H 4.434921 4.254844 5.500772 6.616221 6.718873 20 H 4.626541 3.396911 3.752344 5.132365 6.007270 21 H 2.145812 3.395897 3.857022 3.391661 2.149341 22 H 4.810811 4.204621 5.271194 6.568367 6.955911 23 H 3.624293 2.692622 2.619188 3.509278 4.268698 24 C 5.466045 4.263639 3.941452 4.946935 6.014472 25 C 6.122614 5.058275 4.518021 5.200736 6.246555 26 C 6.462694 5.167463 4.894006 6.007152 7.148944 27 C 7.469961 6.371328 5.747037 6.367572 7.472999 28 H 5.718303 4.830320 4.263735 4.727422 5.641099 29 C 7.752698 6.457765 6.042779 7.037061 8.240230 30 H 6.367454 5.052754 4.961928 6.207004 7.310726 31 C 8.203891 6.985432 6.416994 7.203087 8.392837 32 H 8.121462 7.111318 6.410736 6.848892 7.901882 33 H 8.547048 7.220139 6.847505 7.893951 9.120356 34 H 4.354600 3.199552 1.971868 2.519585 3.890482 35 Cl 6.053785 5.040101 3.729520 3.713547 5.018346 36 H 3.169438 2.117977 2.810130 4.102765 4.719299 37 O 9.499409 8.284956 7.654102 8.361748 9.570282 38 C 10.456419 9.176851 8.593295 9.398316 10.652780 39 H 11.406540 10.146495 9.510036 10.237551 11.490389 40 H 10.523866 9.253451 8.826210 9.745282 10.958071 41 H 10.344170 9.015408 8.369302 9.181584 10.490209 6 7 8 9 10 6 C 0.000000 7 C 3.815371 0.000000 8 O 4.139659 1.424312 0.000000 9 C 5.417903 2.324244 1.423165 0.000000 10 C 5.559415 2.442941 2.329657 1.520828 0.000000 11 C 4.963307 1.577284 2.400546 2.373369 1.553012 12 C 5.008223 2.601100 3.588049 3.649980 2.464179 13 O 4.131875 2.730286 4.131468 4.865948 4.290483 14 H 2.148916 2.740127 2.362669 3.627703 4.193692 15 H 3.398940 4.640972 5.787860 6.826123 6.366366 16 H 2.149146 5.381331 6.051087 7.282701 7.152920 17 H 6.627106 3.374348 3.292097 2.199002 1.087006 18 H 5.284767 2.912200 2.721793 2.156887 1.089544 19 H 5.756463 3.228237 2.040489 1.087687 2.195133 20 H 5.802896 2.170085 2.986826 2.780687 2.154505 21 H 1.081179 4.683968 4.756974 6.022664 6.297013 22 H 6.200195 2.783517 2.079852 1.095248 2.166531 23 H 4.319961 2.827834 3.707977 3.980513 2.891905 24 C 6.238699 3.872148 4.877157 4.734867 3.396729 25 C 6.654044 4.993648 5.985821 5.907545 4.505313 26 C 7.348791 4.465204 5.433115 5.087461 3.847229 27 C 7.969638 6.238906 7.241477 7.051771 5.609979 28 H 6.084842 5.043738 5.982918 6.051737 4.705077 29 C 8.558931 5.824655 6.795623 6.387743 5.106384 30 H 7.383649 4.099963 4.988844 4.572565 3.548433 31 C 8.843296 6.599762 7.602773 7.270180 5.872397 32 H 8.485398 7.126232 8.116908 7.966146 6.508906 33 H 9.413866 6.453093 7.380328 6.885651 5.710423 34 H 4.633884 3.713717 5.100896 5.784095 5.061759 35 Cl 6.052938 5.624616 6.990110 7.575924 6.657012 36 H 4.350007 1.095519 2.061392 2.884336 3.186019 37 O 10.090025 7.916012 8.917862 8.543699 7.138530 38 C 11.138067 8.643168 9.621106 9.151173 7.826994 39 H 12.031265 9.671714 10.656396 10.187213 8.834424 40 H 11.315762 8.567639 9.423032 8.805495 7.505459 41 H 11.021228 8.477202 9.533449 9.152508 7.921056 11 12 13 14 15 11 C 0.000000 12 C 1.463574 0.000000 13 O 2.819161 2.418426 0.000000 14 H 4.032312 4.623532 4.472651 0.000000 15 H 5.137783 4.507026 2.661368 4.943521 0.000000 16 H 6.293011 5.929691 4.546608 4.285572 2.483786 17 H 2.197204 2.923555 4.958634 5.272020 7.192415 18 H 2.192731 2.578250 4.546428 4.038134 6.273616 19 H 3.348517 4.479094 5.800947 3.799569 7.558736 20 H 1.085971 2.108618 3.108351 4.856859 5.675444 21 H 5.875642 5.974487 5.212862 2.476171 4.296019 22 H 2.764784 4.174145 5.236747 4.415162 7.408160 23 H 2.169137 1.083721 2.544406 4.192045 4.001104 24 C 2.548250 1.386805 3.074390 6.005282 5.127748 25 C 3.809710 2.420855 3.769030 6.754520 5.187568 26 C 3.046982 2.468870 3.812521 6.931177 6.143949 27 C 4.965772 3.674890 4.859353 8.110968 6.203682 28 H 4.080428 2.627336 3.805850 6.388688 4.720827 29 C 4.410609 3.710523 4.884902 8.262183 7.016062 30 H 2.748431 2.726062 3.898690 6.737864 6.450855 31 C 5.217271 4.184684 5.337734 8.794205 7.050428 32 H 5.917545 4.557409 5.617803 8.798709 6.585514 33 H 5.060768 4.586374 5.633750 9.014311 7.868976 34 H 3.619507 2.879550 1.006355 5.290248 2.347937 35 Cl 5.302879 4.242755 2.954692 7.045581 2.993836 36 H 2.145314 3.223429 2.790205 3.397842 4.850736 37 O 6.529780 5.504498 6.550316 10.107304 8.111125 38 C 7.234696 6.416193 7.394779 11.022897 9.158497 39 H 8.265532 7.381558 8.326054 11.997134 9.932605 40 H 7.089603 6.420106 7.655830 10.994702 9.618780 41 H 7.162081 6.428205 7.096478 10.946741 8.900326 16 17 18 19 20 16 H 0.000000 17 H 8.151367 0.000000 18 H 6.848087 1.771384 0.000000 19 H 7.734664 2.732604 2.436338 0.000000 20 H 7.055230 2.381271 3.043623 3.833860 0.000000 21 H 2.480149 7.377543 5.943443 6.197573 6.742430 22 H 8.029205 2.453048 3.055361 1.779129 2.740162 23 H 5.164750 3.539378 2.613733 4.652814 3.049196 24 C 6.880133 3.448443 3.548220 5.564332 2.717434 25 C 6.958617 4.565126 4.370286 6.630292 4.124254 26 C 8.046247 3.577390 4.300950 5.983924 2.679922 27 C 8.121006 5.473303 5.532859 7.778250 5.087295 28 H 6.270399 4.948146 4.351151 6.684090 4.627498 29 C 9.067986 4.693274 5.491097 7.245084 4.005265 30 H 8.272578 3.225694 4.248630 5.524386 2.040963 31 C 9.110990 5.536426 6.022784 8.060881 5.046381 32 H 8.440387 6.399992 6.309332 8.638446 6.118772 33 H 9.968912 5.177438 6.222557 7.755379 4.463320 34 H 4.605433 5.648729 5.230579 6.704753 3.865402 35 Cl 5.410564 7.101282 6.711664 8.472291 5.484756 36 H 5.773788 3.940152 3.861366 3.858078 2.208070 37 O 10.230593 6.726567 7.273831 9.315108 6.309642 38 C 11.357507 7.289108 8.113960 9.951273 6.818462 39 H 12.143630 8.290324 9.065218 10.964720 7.884606 40 H 11.730389 6.842394 7.834619 9.553960 6.625164 41 H 11.196026 7.442038 8.314740 10.029088 6.640078 21 22 23 24 25 21 H 0.000000 22 H 6.835765 0.000000 23 H 5.240043 4.712567 0.000000 24 C 7.227010 5.099200 2.106159 0.000000 25 C 7.602250 6.395433 2.571579 1.425272 0.000000 26 C 8.360527 5.159624 3.415691 1.420953 2.440485 27 C 8.923236 7.439412 3.932489 2.428659 1.363194 28 H 6.971193 6.692868 2.307974 2.163406 1.080451 29 C 9.579389 6.413179 4.535471 2.429393 2.801462 30 H 8.386491 4.445769 3.794354 2.170908 3.423993 31 C 9.841148 7.458332 4.744934 2.798571 2.398406 32 H 9.396364 8.420011 4.627832 3.419267 2.138609 33 H 10.443451 6.749691 5.492043 3.404947 3.878908 34 H 5.701074 6.169379 2.908703 3.166558 3.524081 35 Cl 7.049320 7.973141 4.180149 3.973329 3.679447 36 H 5.229897 2.948679 3.644960 4.299047 5.515341 37 O 11.085084 8.693853 6.024435 4.119625 3.567404 38 C 12.158885 9.139105 7.087551 5.047163 4.790571 39 H 13.043902 10.198961 7.985921 5.998987 5.576996 40 H 12.320594 8.732831 7.163056 5.100674 5.029936 41 H 12.070858 9.064353 7.165716 5.106960 5.019477 26 27 28 29 30 26 C 0.000000 27 C 2.799958 0.000000 28 H 3.416839 2.122213 0.000000 29 C 1.367131 2.450582 3.881695 0.000000 30 H 1.079133 3.879076 4.316123 2.111413 0.000000 31 C 2.401069 1.410675 3.383139 1.412853 3.376877 32 H 3.879058 1.079788 2.473701 3.417204 4.958104 33 H 2.121185 3.428952 4.959110 1.077558 2.425481 34 H 3.927455 4.466869 3.524062 4.781167 4.223264 35 Cl 4.638804 4.137016 3.634559 4.996522 5.230653 36 H 4.622899 6.663191 5.698181 5.941360 4.083555 37 O 3.633594 2.316233 4.436519 2.413755 4.517134 38 C 4.198067 3.659750 5.745090 2.832124 4.840608 39 H 5.243331 4.329893 6.451593 3.884589 5.919345 40 H 4.119329 4.031677 6.025904 2.812152 4.629538 41 H 4.137572 4.023804 6.006295 2.830887 4.652201 31 32 33 34 35 31 C 0.000000 32 H 2.147664 0.000000 33 H 2.169913 4.306849 0.000000 34 H 5.018982 5.110116 5.568330 0.000000 35 Cl 4.772733 4.445168 5.782120 1.951312 0.000000 36 H 6.853243 7.600862 6.435869 3.784024 5.715074 37 O 1.323258 2.514292 2.703114 6.138107 5.587823 38 C 2.394327 3.952728 2.531934 7.043260 6.570338 39 H 3.241118 4.378723 3.611523 7.903099 7.234549 40 H 2.716526 4.453299 2.320940 7.438421 7.219667 41 H 2.720319 4.436106 2.348907 6.729089 6.251163 36 37 38 39 40 36 H 0.000000 37 O 8.135791 0.000000 38 C 8.728846 1.438738 0.000000 39 H 9.777688 2.017158 1.083897 0.000000 40 H 8.667776 2.085671 1.088519 1.779995 0.000000 41 H 8.433106 2.083968 1.088652 1.780310 1.789011 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3978863 0.1588924 0.1217696 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1904.2309654673 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1904.1397930207 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53938 LenP2D= 109311. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.11D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000037 -0.000482 -0.002756 Rot= 1.000000 0.000087 0.000000 -0.000063 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26892108. Iteration 1 A*A^-1 deviation from unit magnitude is 1.15D-14 for 2990. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2317 2053. Iteration 1 A^-1*A deviation from unit magnitude is 1.18D-14 for 2990. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2963 2000. Error on total polarization charges = 0.01955 SCF Done: E(RB3LYP) = -1383.68595246 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.64434069D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41800 -19.20384 -19.15471 -19.14402 -10.28973 Alpha occ. eigenvalues -- -10.25948 -10.24737 -10.24010 -10.23838 -10.22805 Alpha occ. eigenvalues -- -10.22275 -10.21912 -10.21679 -10.21229 -10.20796 Alpha occ. eigenvalues -- -10.20229 -10.19495 -10.18590 -10.17878 -10.17778 Alpha occ. eigenvalues -- -10.17413 -10.17201 -9.35084 -7.10718 -7.10643 Alpha occ. eigenvalues -- -7.10637 -1.11620 -1.06210 -1.05720 -0.90346 Alpha occ. eigenvalues -- -0.86212 -0.85076 -0.80033 -0.79443 -0.78962 Alpha occ. eigenvalues -- -0.75161 -0.74453 -0.72869 -0.71050 -0.68920 Alpha occ. eigenvalues -- -0.65550 -0.63991 -0.62829 -0.61152 -0.60849 Alpha occ. eigenvalues -- -0.57789 -0.56921 -0.54788 -0.54294 -0.52612 Alpha occ. eigenvalues -- -0.50873 -0.50126 -0.49703 -0.49399 -0.47840 Alpha occ. eigenvalues -- -0.47322 -0.46472 -0.46044 -0.44970 -0.44271 Alpha occ. eigenvalues -- -0.43406 -0.43259 -0.42200 -0.41939 -0.41524 Alpha occ. eigenvalues -- -0.40430 -0.39405 -0.38763 -0.37946 -0.37119 Alpha occ. eigenvalues -- -0.36746 -0.36193 -0.35603 -0.34774 -0.34258 Alpha occ. eigenvalues -- -0.33701 -0.29948 -0.28320 -0.27556 -0.25979 Alpha occ. eigenvalues -- -0.25655 -0.25089 -0.24982 -0.23279 Alpha virt. eigenvalues -- -0.13011 -0.04161 -0.01950 -0.00644 -0.00186 Alpha virt. eigenvalues -- 0.02998 0.04184 0.04547 0.05208 0.05873 Alpha virt. eigenvalues -- 0.06311 0.07196 0.07496 0.08632 0.09045 Alpha virt. eigenvalues -- 0.09246 0.09664 0.09838 0.10494 0.11043 Alpha virt. eigenvalues -- 0.11510 0.11939 0.12153 0.12402 0.12667 Alpha virt. eigenvalues -- 0.13537 0.13760 0.14265 0.14522 0.15261 Alpha virt. eigenvalues -- 0.15741 0.16607 0.17323 0.17571 0.18341 Alpha virt. eigenvalues -- 0.18875 0.19382 0.19586 0.19905 0.20524 Alpha virt. eigenvalues -- 0.21050 0.21388 0.21915 0.21997 0.22370 Alpha virt. eigenvalues -- 0.22841 0.23074 0.23699 0.24318 0.24566 Alpha virt. eigenvalues -- 0.25078 0.25480 0.25673 0.26947 0.27290 Alpha virt. eigenvalues -- 0.27941 0.28090 0.28817 0.29042 0.29952 Alpha virt. eigenvalues -- 0.30326 0.31029 0.31221 0.31635 0.32054 Alpha virt. eigenvalues -- 0.32484 0.32975 0.33415 0.33596 0.33787 Alpha virt. eigenvalues -- 0.34860 0.35149 0.35562 0.36121 0.36316 Alpha virt. eigenvalues -- 0.36685 0.37095 0.37330 0.37819 0.37960 Alpha virt. eigenvalues -- 0.38316 0.38757 0.39115 0.39687 0.39776 Alpha virt. eigenvalues -- 0.40502 0.40755 0.40973 0.41536 0.41800 Alpha virt. eigenvalues -- 0.42024 0.42310 0.42427 0.43296 0.43469 Alpha virt. eigenvalues -- 0.43685 0.43926 0.44172 0.44481 0.44696 Alpha virt. eigenvalues -- 0.45377 0.45815 0.46035 0.46407 0.46601 Alpha virt. eigenvalues -- 0.46816 0.47619 0.48349 0.48767 0.49119 Alpha virt. eigenvalues -- 0.49550 0.50061 0.50393 0.50543 0.51193 Alpha virt. eigenvalues -- 0.51684 0.51788 0.52431 0.53036 0.53427 Alpha virt. eigenvalues -- 0.54075 0.54587 0.56490 0.57332 0.58141 Alpha virt. eigenvalues -- 0.58648 0.58691 0.59522 0.60042 0.60727 Alpha virt. eigenvalues -- 0.61197 0.61562 0.61566 0.62348 0.63131 Alpha virt. eigenvalues -- 0.63524 0.63839 0.65143 0.65342 0.65979 Alpha virt. eigenvalues -- 0.66647 0.66901 0.67235 0.67637 0.68246 Alpha virt. eigenvalues -- 0.68677 0.69142 0.70195 0.70445 0.71490 Alpha virt. eigenvalues -- 0.71846 0.72352 0.72670 0.73314 0.74109 Alpha virt. eigenvalues -- 0.74407 0.75508 0.75703 0.76133 0.77174 Alpha virt. eigenvalues -- 0.77454 0.78281 0.78516 0.79377 0.79724 Alpha virt. eigenvalues -- 0.80700 0.81346 0.81831 0.82427 0.82668 Alpha virt. eigenvalues -- 0.83562 0.84014 0.84856 0.85224 0.85486 Alpha virt. eigenvalues -- 0.86583 0.86952 0.87799 0.88384 0.88762 Alpha virt. eigenvalues -- 0.89100 0.90505 0.91319 0.91518 0.92228 Alpha virt. eigenvalues -- 0.93063 0.93689 0.94214 0.94745 0.94876 Alpha virt. eigenvalues -- 0.95468 0.96099 0.96646 0.97247 0.97507 Alpha virt. eigenvalues -- 0.98075 0.98595 0.99026 0.99718 1.00307 Alpha virt. eigenvalues -- 1.00699 1.01596 1.01928 1.02391 1.02957 Alpha virt. eigenvalues -- 1.04155 1.04751 1.04925 1.05030 1.05667 Alpha virt. eigenvalues -- 1.06681 1.07094 1.07648 1.08746 1.09306 Alpha virt. eigenvalues -- 1.10044 1.10463 1.12003 1.12733 1.13002 Alpha virt. eigenvalues -- 1.13825 1.14042 1.15195 1.15354 1.16351 Alpha virt. eigenvalues -- 1.17132 1.17784 1.18115 1.18201 1.19363 Alpha virt. eigenvalues -- 1.20997 1.21195 1.21506 1.21879 1.22305 Alpha virt. eigenvalues -- 1.23244 1.23796 1.23919 1.24753 1.24819 Alpha virt. eigenvalues -- 1.25707 1.26748 1.27554 1.28669 1.29307 Alpha virt. eigenvalues -- 1.29866 1.30061 1.30220 1.31115 1.31643 Alpha virt. eigenvalues -- 1.32138 1.33040 1.33326 1.34197 1.34354 Alpha virt. eigenvalues -- 1.35070 1.35377 1.35877 1.36495 1.37184 Alpha virt. eigenvalues -- 1.37621 1.38331 1.38637 1.39677 1.39940 Alpha virt. eigenvalues -- 1.40419 1.41255 1.41561 1.41746 1.42277 Alpha virt. eigenvalues -- 1.43479 1.43716 1.44901 1.45262 1.45811 Alpha virt. eigenvalues -- 1.47042 1.47600 1.47792 1.47913 1.48551 Alpha virt. eigenvalues -- 1.49026 1.49732 1.50629 1.51092 1.51993 Alpha virt. eigenvalues -- 1.52741 1.53234 1.53367 1.54803 1.55156 Alpha virt. eigenvalues -- 1.55281 1.56122 1.57149 1.57835 1.58364 Alpha virt. eigenvalues -- 1.58533 1.59364 1.59624 1.60812 1.61924 Alpha virt. eigenvalues -- 1.62236 1.63759 1.64290 1.65009 1.65929 Alpha virt. eigenvalues -- 1.66689 1.66949 1.67143 1.67737 1.68500 Alpha virt. eigenvalues -- 1.70317 1.70468 1.71628 1.72562 1.73370 Alpha virt. eigenvalues -- 1.74272 1.75610 1.76240 1.76661 1.78325 Alpha virt. eigenvalues -- 1.79361 1.80255 1.81591 1.82130 1.83588 Alpha virt. eigenvalues -- 1.84006 1.84103 1.85013 1.86526 1.86787 Alpha virt. eigenvalues -- 1.88168 1.88650 1.89338 1.90545 1.91327 Alpha virt. eigenvalues -- 1.91563 1.91687 1.92993 1.94353 1.95438 Alpha virt. eigenvalues -- 1.95512 1.97082 1.97919 1.98220 1.99465 Alpha virt. eigenvalues -- 1.99476 2.00451 2.02238 2.02958 2.03287 Alpha virt. eigenvalues -- 2.04484 2.05746 2.06688 2.07193 2.08013 Alpha virt. eigenvalues -- 2.10316 2.10512 2.11824 2.12890 2.14098 Alpha virt. eigenvalues -- 2.15126 2.15485 2.16472 2.16771 2.16968 Alpha virt. eigenvalues -- 2.17315 2.17824 2.18315 2.18925 2.19620 Alpha virt. eigenvalues -- 2.19958 2.20560 2.22024 2.23957 2.24482 Alpha virt. eigenvalues -- 2.25349 2.25715 2.26167 2.27889 2.28370 Alpha virt. eigenvalues -- 2.28639 2.29734 2.31190 2.31738 2.32500 Alpha virt. eigenvalues -- 2.33649 2.34464 2.35369 2.36668 2.37388 Alpha virt. eigenvalues -- 2.38352 2.39472 2.40401 2.41121 2.41972 Alpha virt. eigenvalues -- 2.43194 2.45048 2.45914 2.48184 2.49262 Alpha virt. eigenvalues -- 2.49695 2.51515 2.51822 2.53338 2.54437 Alpha virt. eigenvalues -- 2.54773 2.56663 2.57953 2.59255 2.59652 Alpha virt. eigenvalues -- 2.60700 2.61990 2.63348 2.63968 2.64859 Alpha virt. eigenvalues -- 2.66082 2.66725 2.67385 2.67798 2.68428 Alpha virt. eigenvalues -- 2.69081 2.70165 2.70851 2.71874 2.72280 Alpha virt. eigenvalues -- 2.72994 2.73514 2.74289 2.74964 2.75186 Alpha virt. eigenvalues -- 2.76089 2.76262 2.76801 2.77118 2.78008 Alpha virt. eigenvalues -- 2.78801 2.78877 2.79950 2.80531 2.81109 Alpha virt. eigenvalues -- 2.81911 2.82680 2.83337 2.83515 2.84409 Alpha virt. eigenvalues -- 2.84962 2.85366 2.85890 2.86385 2.86590 Alpha virt. eigenvalues -- 2.87727 2.88108 2.89023 2.89423 2.90803 Alpha virt. eigenvalues -- 2.91351 2.92035 2.93165 2.93977 2.94501 Alpha virt. eigenvalues -- 2.95337 2.95651 2.96384 2.97085 2.97568 Alpha virt. eigenvalues -- 2.97978 2.98303 2.98956 2.99880 3.00386 Alpha virt. eigenvalues -- 3.01229 3.01427 3.02011 3.02726 3.03212 Alpha virt. eigenvalues -- 3.03534 3.03867 3.04108 3.04663 3.05275 Alpha virt. eigenvalues -- 3.05904 3.06630 3.06986 3.07575 3.07855 Alpha virt. eigenvalues -- 3.08529 3.08784 3.10289 3.11525 3.11935 Alpha virt. eigenvalues -- 3.12175 3.13079 3.13132 3.13680 3.14342 Alpha virt. eigenvalues -- 3.14489 3.15261 3.15766 3.16405 3.17116 Alpha virt. eigenvalues -- 3.17883 3.18785 3.18985 3.19591 3.20205 Alpha virt. eigenvalues -- 3.20677 3.21256 3.21879 3.22277 3.22595 Alpha virt. eigenvalues -- 3.23435 3.24416 3.25221 3.25742 3.26312 Alpha virt. eigenvalues -- 3.26715 3.27128 3.27841 3.28470 3.28755 Alpha virt. eigenvalues -- 3.29298 3.29874 3.30442 3.31190 3.31554 Alpha virt. eigenvalues -- 3.32117 3.33450 3.33962 3.34429 3.34808 Alpha virt. eigenvalues -- 3.35884 3.36392 3.37159 3.37697 3.38127 Alpha virt. eigenvalues -- 3.38625 3.38853 3.39654 3.40434 3.41745 Alpha virt. eigenvalues -- 3.41930 3.42345 3.43611 3.44145 3.44561 Alpha virt. eigenvalues -- 3.44947 3.45789 3.46295 3.46867 3.47215 Alpha virt. eigenvalues -- 3.48041 3.48773 3.49487 3.49575 3.50290 Alpha virt. eigenvalues -- 3.51059 3.51358 3.52146 3.52817 3.53416 Alpha virt. eigenvalues -- 3.54565 3.55436 3.56150 3.56278 3.56950 Alpha virt. eigenvalues -- 3.58136 3.58365 3.59134 3.60142 3.60521 Alpha virt. eigenvalues -- 3.61539 3.62563 3.63005 3.63741 3.64280 Alpha virt. eigenvalues -- 3.65352 3.66501 3.66986 3.67155 3.68243 Alpha virt. eigenvalues -- 3.68913 3.69405 3.70235 3.70739 3.71635 Alpha virt. eigenvalues -- 3.72698 3.73252 3.73912 3.74401 3.75021 Alpha virt. eigenvalues -- 3.76094 3.76597 3.77089 3.77710 3.78868 Alpha virt. eigenvalues -- 3.79181 3.80298 3.80433 3.80600 3.81173 Alpha virt. eigenvalues -- 3.81564 3.82965 3.83716 3.84257 3.84509 Alpha virt. eigenvalues -- 3.84989 3.85142 3.85840 3.87242 3.87994 Alpha virt. eigenvalues -- 3.88247 3.88346 3.89336 3.89992 3.91034 Alpha virt. eigenvalues -- 3.91516 3.91858 3.93443 3.93968 3.94623 Alpha virt. eigenvalues -- 3.94879 3.96001 3.96336 3.97144 3.97743 Alpha virt. eigenvalues -- 3.98281 3.99010 3.99678 4.00983 4.02114 Alpha virt. eigenvalues -- 4.03275 4.03826 4.04119 4.05034 4.05518 Alpha virt. eigenvalues -- 4.06437 4.06959 4.07643 4.07968 4.09100 Alpha virt. eigenvalues -- 4.09816 4.10077 4.10891 4.11282 4.11849 Alpha virt. eigenvalues -- 4.13028 4.13878 4.15095 4.15307 4.16468 Alpha virt. eigenvalues -- 4.17080 4.17539 4.18554 4.18989 4.19901 Alpha virt. eigenvalues -- 4.20423 4.21024 4.21070 4.21925 4.22910 Alpha virt. eigenvalues -- 4.23505 4.23614 4.23845 4.25020 4.25642 Alpha virt. eigenvalues -- 4.26223 4.26341 4.27277 4.28181 4.29200 Alpha virt. eigenvalues -- 4.29299 4.30147 4.30920 4.31476 4.32106 Alpha virt. eigenvalues -- 4.32909 4.34342 4.35304 4.35470 4.37026 Alpha virt. eigenvalues -- 4.37239 4.38550 4.39649 4.40450 4.42462 Alpha virt. eigenvalues -- 4.42765 4.43465 4.44921 4.45956 4.47563 Alpha virt. eigenvalues -- 4.49009 4.50101 4.50305 4.51070 4.51783 Alpha virt. eigenvalues -- 4.52352 4.52755 4.53483 4.54042 4.55631 Alpha virt. eigenvalues -- 4.56578 4.57532 4.59195 4.59725 4.61789 Alpha virt. eigenvalues -- 4.62765 4.64110 4.65142 4.66113 4.67192 Alpha virt. eigenvalues -- 4.68008 4.68445 4.69065 4.69244 4.70966 Alpha virt. eigenvalues -- 4.71361 4.71764 4.72495 4.73263 4.73450 Alpha virt. eigenvalues -- 4.74070 4.75867 4.76848 4.77502 4.77661 Alpha virt. eigenvalues -- 4.80226 4.80760 4.81845 4.82186 4.83749 Alpha virt. eigenvalues -- 4.85857 4.86388 4.88771 4.90235 4.90824 Alpha virt. eigenvalues -- 4.92116 4.93290 4.94467 4.95498 4.96107 Alpha virt. eigenvalues -- 4.96255 4.97845 4.98143 4.99776 5.00587 Alpha virt. eigenvalues -- 5.01573 5.02472 5.03010 5.04841 5.06515 Alpha virt. eigenvalues -- 5.07989 5.11114 5.11232 5.12814 5.13404 Alpha virt. eigenvalues -- 5.14235 5.14907 5.16815 5.17420 5.19040 Alpha virt. eigenvalues -- 5.20159 5.20322 5.22736 5.24139 5.25023 Alpha virt. eigenvalues -- 5.25187 5.26433 5.26918 5.29196 5.29984 Alpha virt. eigenvalues -- 5.30974 5.31565 5.32707 5.33620 5.34836 Alpha virt. eigenvalues -- 5.36105 5.37537 5.38382 5.38755 5.40652 Alpha virt. eigenvalues -- 5.41843 5.43235 5.44375 5.46014 5.47878 Alpha virt. eigenvalues -- 5.50275 5.51127 5.52797 5.54080 5.54900 Alpha virt. eigenvalues -- 5.55176 5.56492 5.56964 5.59428 5.60531 Alpha virt. eigenvalues -- 5.62295 5.63914 5.64892 5.67198 5.68082 Alpha virt. eigenvalues -- 5.69882 5.71018 5.73557 5.74523 5.76273 Alpha virt. eigenvalues -- 5.78890 5.80153 5.84883 5.86406 5.89367 Alpha virt. eigenvalues -- 5.91717 5.94186 5.96953 6.00628 6.04386 Alpha virt. eigenvalues -- 6.05764 6.09325 6.09816 6.18488 6.25480 Alpha virt. eigenvalues -- 6.26515 6.31684 6.37350 6.40573 6.43100 Alpha virt. eigenvalues -- 6.49371 6.58076 6.66926 6.70859 6.78904 Alpha virt. eigenvalues -- 6.81358 6.83855 6.85433 6.90552 6.90908 Alpha virt. eigenvalues -- 6.91981 6.93866 7.06485 7.16739 7.28559 Alpha virt. eigenvalues -- 7.33418 7.41836 7.47083 7.47484 7.58204 Alpha virt. eigenvalues -- 8.13338 8.13471 8.16868 8.19874 8.27302 Alpha virt. eigenvalues -- 10.78172 10.82630 10.98067 22.62184 22.79482 Alpha virt. eigenvalues -- 22.98478 23.07196 23.11149 23.13691 23.15696 Alpha virt. eigenvalues -- 23.20966 23.21995 23.25920 23.27611 23.28925 Alpha virt. eigenvalues -- 23.34599 23.40555 23.49486 23.55713 24.02074 Alpha virt. eigenvalues -- 24.05829 24.84998 44.25061 44.31546 44.45646 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373058 0.058039 0.210675 -0.263194 0.140658 0.300370 2 C 0.058039 6.229198 -0.283954 0.305106 -0.271173 0.144956 3 C 0.210675 -0.283954 5.722710 0.006848 0.276525 -0.258854 4 C -0.263194 0.305106 0.006848 5.519349 0.131309 0.169877 5 C 0.140658 -0.271173 0.276525 0.131309 5.247842 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0.000001 0.000000 -0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.001939 0.000875 -0.000074 0.000433 0.000071 25 C 0.001808 -0.000312 0.000106 -0.000518 0.000020 26 C 0.013485 -0.005663 0.000511 -0.002657 -0.001420 27 C -0.051037 0.001619 -0.001065 0.003028 0.001173 28 H -0.000134 0.000022 0.000000 -0.000003 -0.000001 29 C -0.082975 -0.007619 -0.000958 0.004981 0.003608 30 H -0.000075 -0.000096 0.000002 -0.000031 0.000011 31 C 0.403518 -0.057136 0.003269 -0.008846 -0.007077 32 H 0.010596 -0.000429 -0.000215 0.000175 0.000117 33 H -0.007968 0.003494 -0.000514 0.001707 0.000994 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000025 -0.000022 0.000000 0.000001 0.000001 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.820662 0.232042 -0.027292 -0.037217 -0.036702 38 C 0.232042 4.763171 0.404191 0.408765 0.410366 39 H -0.027292 0.404191 0.518603 -0.018992 -0.018708 40 H -0.037217 0.408765 -0.018992 0.543946 -0.032581 41 H -0.036702 0.410366 -0.018708 -0.032581 0.540419 Mulliken charges: 1 1 C -0.192483 2 C -0.033951 3 C 0.177031 4 C -0.196646 5 C -0.135828 6 C -0.182068 7 C 0.176694 8 O -0.350999 9 C 0.025311 10 C -0.184847 11 C 0.056314 12 C 0.106080 13 O -0.379354 14 H 0.143416 15 H 0.108560 16 H 0.148949 17 H 0.106431 18 H 0.102206 19 H 0.100369 20 H 0.085108 21 H 0.144885 22 H 0.084422 23 H 0.181824 24 C 0.005365 25 C -0.070827 26 C -0.153422 27 C -0.188332 28 H 0.146834 29 C -0.154601 30 H 0.158620 31 C 0.308757 32 H 0.151161 33 H 0.152884 34 H 0.235487 35 Cl -0.817829 36 H 0.105989 37 O -0.236834 38 C -0.153333 39 H 0.141137 40 H 0.137805 41 H 0.139714 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049067 2 C -0.033951 3 C 0.177031 4 C -0.088086 5 C 0.013121 6 C -0.037183 7 C 0.282682 8 O -0.350999 9 C 0.210102 10 C 0.023790 11 C 0.141422 12 C 0.287904 13 O -0.143867 24 C 0.005365 25 C 0.076007 26 C 0.005198 27 C -0.037170 29 C -0.001717 31 C 0.308757 35 Cl -0.817829 37 O -0.236834 38 C 0.265323 Electronic spatial extent (au): = 8737.2586 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.0606 Y= 15.9749 Z= 2.4548 Tot= 17.6373 Quadrupole moment (field-independent basis, Debye-Ang): XX= -96.5231 YY= -172.1403 ZZ= -134.1022 XY= -14.7549 XZ= 9.2634 YZ= -13.5727 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 37.7321 YY= -37.8851 ZZ= 0.1530 XY= -14.7549 XZ= 9.2634 YZ= -13.5727 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -340.9442 YYY= 385.0335 ZZZ= 18.6927 XYY= 49.9111 XXY= 73.6822 XXZ= -15.8991 XZZ= -26.1555 YZZ= 70.6316 YYZ= 42.1271 XYZ= 14.5214 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6107.0288 YYYY= -3790.7080 ZZZZ= -558.2851 XXXY= -152.0246 XXXZ= 397.3930 YYYX= -155.4328 YYYZ= -129.6228 ZZZX= -20.6819 ZZZY= -27.6382 XXYY= -1853.0152 XXZZ= -1392.2148 YYZZ= -652.9563 XXYZ= -56.9777 YYXZ= 3.4600 ZZXY= 27.2557 N-N= 1.904139793021D+03 E-N=-7.053938292752D+03 KE= 1.378342732261D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 591.666 23.199 365.091 22.111 -29.959 286.453 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53938 LenP2D= 109311. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053795 0.000028593 0.000036132 2 6 -0.000011795 0.000006196 -0.000016097 3 6 -0.000001692 -0.000009167 -0.000020009 4 6 -0.000002130 0.000010608 0.000028078 5 6 -0.000041542 0.000033588 0.000079503 6 6 -0.000055005 0.000049647 0.000090414 7 6 -0.000021952 -0.000013663 -0.000073983 8 8 -0.000033534 -0.000000982 -0.000171314 9 6 0.000032864 -0.000002029 -0.000062198 10 6 0.000083225 -0.000018897 0.000033045 11 6 0.000004952 0.000023664 -0.000006236 12 6 0.000000824 0.000010806 -0.000011317 13 8 0.000026443 -0.000027372 -0.000065620 14 1 -0.000065124 0.000040213 0.000042209 15 1 0.000008979 -0.000001180 0.000020719 16 1 -0.000041695 0.000048433 0.000120817 17 1 0.000102748 -0.000024881 0.000125833 18 1 0.000162089 -0.000058307 -0.000022564 19 1 0.000082832 -0.000036027 -0.000096285 20 1 -0.000012428 0.000066344 0.000032598 21 1 -0.000083872 0.000065857 0.000133971 22 1 -0.000041082 0.000014200 -0.000004136 23 1 0.000003619 -0.000012640 -0.000041831 24 6 -0.000003893 0.000010473 -0.000006751 25 6 0.000018034 -0.000033315 -0.000041140 26 6 -0.000010433 0.000046897 0.000027135 27 6 0.000015395 -0.000051085 -0.000040388 28 1 0.000024240 -0.000060000 -0.000069480 29 6 -0.000015087 0.000032388 0.000031302 30 1 -0.000027653 0.000083246 0.000058351 31 6 0.000008353 -0.000015692 -0.000007356 32 1 0.000032063 -0.000086276 -0.000070337 33 1 -0.000020467 0.000062336 0.000059992 34 1 0.000020944 -0.000024761 -0.000072075 35 17 0.000012233 -0.000028573 -0.000067321 36 1 -0.000082501 -0.000078510 -0.000042427 37 8 0.000011105 -0.000032958 -0.000015012 38 6 -0.000005126 -0.000005630 0.000016331 39 1 0.000007711 -0.000040920 0.000003285 40 1 -0.000025396 -0.000019225 0.000073708 41 1 -0.000002449 0.000048600 0.000010454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171314 RMS 0.000051030 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 40 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 2.59750 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.161368 -0.375967 0.331190 2 6 0 2.916812 -0.319504 -0.287871 3 6 0 2.208550 -1.511976 -0.481886 4 6 0 2.728891 -2.731477 -0.054895 5 6 0 3.977970 -2.765486 0.551399 6 6 0 4.696403 -1.590680 0.747117 7 6 0 2.332521 0.963801 -0.816993 8 8 0 3.148206 2.065053 -0.428650 9 6 0 2.323760 3.190746 -0.147789 10 6 0 1.073541 2.601183 0.486436 11 6 0 0.860436 1.339171 -0.392984 12 6 0 0.097691 0.341695 0.358687 13 8 0 0.991915 -1.399118 -1.072862 14 1 0 4.709738 0.541739 0.480487 15 1 0 2.150717 -3.632316 -0.203983 16 1 0 4.388269 -3.713978 0.871186 17 1 0 0.209473 3.259906 0.452569 18 1 0 1.268046 2.325347 1.522439 19 1 0 2.875714 3.854094 0.514386 20 1 0 0.324633 1.638088 -1.289066 21 1 0 5.669021 -1.618766 1.218497 22 1 0 2.075355 3.727688 -1.069525 23 1 0 0.640053 -0.182073 1.137121 24 6 0 -1.274797 0.147858 0.325220 25 6 0 -1.869744 -0.719910 1.286924 26 6 0 -2.123377 0.767038 -0.631896 27 6 0 -3.216911 -0.926231 1.311784 28 1 0 -1.232713 -1.210320 2.008770 29 6 0 -3.472651 0.547362 -0.629733 30 1 0 -1.702162 1.414957 -1.385103 31 6 0 -4.037155 -0.300261 0.349718 32 1 0 -3.679387 -1.573476 2.041950 33 1 0 -4.095039 1.018666 -1.372456 34 1 0 0.423800 -2.217698 -0.933047 35 17 0 -0.815416 -3.691380 -0.611168 36 1 0 2.312549 0.900552 -1.910436 37 8 0 -5.330175 -0.567785 0.434250 38 6 0 -6.249960 0.004544 -0.512641 39 1 0 -7.227117 -0.362105 -0.220137 40 1 0 -6.227017 1.091363 -0.456248 41 1 0 -6.011812 -0.330344 -1.520760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391167 0.000000 3 C 2.401063 1.400452 0.000000 4 C 2.783789 2.430475 1.392932 0.000000 5 C 2.406642 2.795221 2.402043 1.388865 0.000000 6 C 1.390966 2.419511 2.775978 2.411586 1.390907 7 C 2.541256 1.506067 2.501427 3.793809 4.299719 8 O 2.749988 2.399890 3.698773 4.829309 4.998311 9 C 4.040751 3.562750 4.715983 5.936792 6.221091 10 C 4.292109 3.539436 4.375382 5.609856 6.102545 11 C 3.789760 2.644037 3.155052 4.491726 5.240141 12 C 4.126653 2.966928 2.932301 4.066774 4.974764 13 O 3.614365 2.342436 1.357273 2.414234 3.663565 14 H 1.079437 2.132299 3.376366 3.863203 3.387957 15 H 3.864315 3.401273 2.139256 1.080751 2.158900 16 H 3.389011 3.876991 3.380946 2.139268 1.081780 17 H 5.371386 4.548638 5.257412 6.519330 7.107509 18 H 4.133701 3.604287 4.430228 5.494864 5.848349 19 H 4.424916 4.250202 5.498397 6.611761 6.710825 20 H 4.626250 3.399110 3.758136 5.137776 6.010461 21 H 2.145899 3.395863 3.857145 3.391758 2.149335 22 H 4.811802 4.206994 5.274196 6.570951 6.957632 23 H 3.617565 2.689446 2.617253 3.504798 4.261312 24 C 5.461347 4.261911 3.942103 4.946168 6.010847 25 C 6.116048 5.054841 4.515368 5.195607 6.238681 26 C 6.460032 5.167439 4.897142 6.009746 7.148800 27 C 7.463468 6.367854 5.744213 6.362334 7.465075 28 H 5.710212 4.825626 4.258716 4.718786 5.629714 29 C 7.749462 6.457055 6.044732 7.038491 8.239040 30 H 6.366636 5.054422 4.967535 6.212616 7.313688 31 C 8.198893 6.983161 6.416280 7.200966 8.388101 32 H 8.114072 7.107063 6.406352 6.841327 7.891625 33 H 8.544920 7.220323 6.850730 7.897187 9.121101 34 H 4.354271 3.199140 1.971528 2.519636 3.890472 35 Cl 6.053790 5.040197 3.729730 3.713888 5.018505 36 H 3.173723 2.118110 2.805684 4.099757 4.719544 37 O 9.494040 8.282263 7.652658 8.358790 9.564788 38 C 10.452396 9.175250 8.593438 9.397612 10.649685 39 H 11.401831 10.144245 9.509077 10.235396 11.485882 40 H 10.521011 9.253567 8.828184 9.745947 10.955929 41 H 10.340473 9.013349 8.369580 9.182271 10.489018 6 7 8 9 10 6 C 0.000000 7 C 3.815725 0.000000 8 O 4.140499 1.424397 0.000000 9 C 5.412239 2.325338 1.423298 0.000000 10 C 5.546603 2.442330 2.330032 1.520814 0.000000 11 C 4.959688 1.577251 2.400431 2.372714 1.552890 12 C 5.003309 2.600712 3.591031 3.650890 2.464526 13 O 4.131859 2.728751 4.130991 4.867898 4.294238 14 H 2.149065 2.740940 2.363345 3.620064 4.178909 15 H 3.399027 4.640380 5.788391 6.825488 6.363450 16 H 2.149124 5.381233 6.051821 7.278443 7.142599 17 H 6.614189 3.375088 3.292472 2.198960 1.087050 18 H 5.262131 2.908583 2.722040 2.157106 1.089596 19 H 5.745836 3.228222 2.040645 1.087731 2.195085 20 H 5.803737 2.170053 2.982479 2.776648 2.154257 21 H 1.081191 4.684560 4.757954 6.015722 6.281904 22 H 6.201220 2.787289 2.079924 1.095267 2.166486 23 H 4.311641 2.827726 3.713764 3.982684 2.890988 24 C 6.233437 3.870808 4.879232 4.736298 3.399924 25 C 6.645594 4.992032 5.989911 5.910763 4.509253 26 C 7.346422 4.464079 5.432839 5.087804 3.851627 27 C 7.961211 6.236995 7.245109 7.055416 5.615320 28 H 6.073784 5.042086 5.988450 6.055463 4.707850 29 C 8.555723 5.823101 6.795555 6.388907 5.111934 30 H 7.383891 4.099385 4.986331 4.570823 3.551663 31 C 8.837315 6.597866 7.604602 7.272956 5.878458 32 H 8.475303 7.124210 8.121501 7.970605 6.514424 33 H 9.412265 6.451750 7.379044 6.886125 5.716122 34 H 4.633707 3.711956 5.100859 5.785996 5.065442 35 Cl 6.052936 5.623396 6.991433 7.578443 6.661023 36 H 4.353342 1.095453 2.061571 2.889990 3.189401 37 O 10.083475 7.913802 8.919606 8.546815 7.145113 38 C 11.133490 8.641283 9.621760 9.153889 7.834178 39 H 12.025611 9.669589 10.657481 10.190547 8.842016 40 H 11.312054 8.568086 9.425691 8.810128 7.514410 41 H 11.018057 8.473370 9.530822 9.152316 7.926216 11 12 13 14 15 11 C 0.000000 12 C 1.463471 0.000000 13 O 2.824491 2.424747 0.000000 14 H 4.026907 4.617990 4.472363 0.000000 15 H 5.139672 4.508245 2.661756 4.943665 0.000000 16 H 6.291109 5.926230 4.546771 4.285688 2.483807 17 H 2.197257 2.921860 4.964440 5.257528 7.190426 18 H 2.192609 2.580490 4.547909 4.013997 6.265253 19 H 3.348060 4.480915 5.802094 3.786355 7.555660 20 H 1.086002 2.108845 3.117151 4.854117 5.682354 21 H 5.871010 5.968450 5.212859 2.476422 4.296079 22 H 2.763829 4.173236 5.240038 4.415063 7.411107 23 H 2.168864 1.083720 2.547358 4.185380 3.998105 24 C 2.548384 1.386512 3.079894 5.999492 5.128734 25 C 3.809959 2.420626 3.770810 6.747717 5.183534 26 C 3.047549 2.468869 3.819912 6.926732 6.148602 27 C 4.966189 3.674590 4.860491 8.104182 6.199345 28 H 4.080391 2.627070 3.805400 6.381072 4.712743 29 C 4.411196 3.710339 4.890552 8.257367 7.019490 30 H 2.748991 2.726200 3.908268 6.734641 6.458690 31 C 5.217828 4.184392 5.340671 8.788299 7.049747 32 H 5.917973 4.557145 5.617252 8.791458 6.578233 33 H 5.061503 4.586298 5.640260 9.010269 7.874416 34 H 3.624035 2.885380 1.006168 5.289786 2.348387 35 Cl 5.306837 4.247361 2.955346 7.045448 2.994534 36 H 2.145618 3.219757 2.781023 3.404670 4.846139 37 O 6.530272 5.504052 6.552199 10.101140 8.109404 38 C 7.235556 6.416039 7.397896 11.017707 9.159333 39 H 8.266361 7.381273 8.327967 11.991511 9.931683 40 H 7.092066 6.420908 7.661311 10.990549 9.620978 41 H 7.161490 6.427284 7.098949 10.941534 8.903022 16 17 18 19 20 16 H 0.000000 17 H 8.140801 0.000000 18 H 6.828863 1.771609 0.000000 19 H 7.725985 2.732348 2.436767 0.000000 20 H 7.058643 2.382614 3.044161 3.830292 0.000000 21 H 2.480094 7.361709 5.917516 6.184701 6.742215 22 H 8.030836 2.452979 3.055582 1.779137 2.734896 23 H 5.156956 3.535708 2.613427 4.655815 3.049404 24 C 6.876203 3.450235 3.555396 5.567649 2.717514 25 C 6.949821 4.567081 4.378903 6.636091 4.124460 26 C 8.046136 3.582268 4.309436 5.986216 2.680178 27 C 8.111993 5.477417 5.543643 7.785077 5.087503 28 H 6.257623 4.948190 4.357896 6.690339 4.627578 29 C 9.066744 4.699714 5.501571 7.248809 4.005467 30 H 8.275878 3.230360 4.254967 5.523984 2.041300 31 C 9.105667 5.542492 6.034422 8.066817 5.046583 32 H 8.428494 6.403980 6.320428 8.646463 6.118986 33 H 9.969873 5.184852 6.233018 7.758300 4.463645 34 H 4.605554 5.654204 5.232726 6.706236 3.873457 35 Cl 5.410751 7.106498 6.715214 8.474991 5.492038 36 H 5.774074 3.946298 3.860784 3.862683 2.209495 37 O 10.224363 6.733443 7.286349 9.321805 6.309718 38 C 11.354043 7.297485 8.126998 9.957497 6.818839 39 H 12.138503 8.299059 9.078919 10.971922 7.884942 40 H 11.727646 6.852513 7.849452 9.562141 6.626961 41 H 11.195181 7.449048 8.325268 10.031922 6.639197 21 22 23 24 25 21 H 0.000000 22 H 6.836231 0.000000 23 H 5.230796 4.713344 0.000000 24 C 7.220492 5.097452 2.105870 0.000000 25 C 7.592471 6.395138 2.571147 1.425432 0.000000 26 C 8.356882 5.156192 3.415667 1.421107 2.440740 27 C 8.913366 7.438930 3.931978 2.428741 1.363101 28 H 6.958828 6.693514 2.307448 2.163505 1.080450 29 C 9.574875 6.410013 4.535216 2.429425 2.801582 30 H 8.385496 4.440490 3.794482 2.171034 3.424247 31 C 9.833773 7.456635 4.744497 2.798577 2.398360 32 H 9.384715 8.420254 4.627341 3.419387 2.138562 33 H 10.440591 6.745689 5.491889 3.405022 3.879032 34 H 5.700895 6.172023 2.911380 3.172432 3.525903 35 Cl 7.049208 7.975538 4.182122 3.978391 3.680216 36 H 5.234796 2.959069 3.641006 4.293455 5.508229 37 O 11.077090 8.692197 6.023822 4.119481 3.567180 38 C 12.152945 9.136891 7.087230 5.047256 4.790569 39 H 13.036842 10.197248 7.985420 5.998967 5.576801 40 H 12.315247 8.732451 7.163597 5.101508 5.030426 41 H 12.066707 9.059443 7.164749 5.106431 5.019121 26 27 28 29 30 26 C 0.000000 27 C 2.800155 0.000000 28 H 3.417066 2.122154 0.000000 29 C 1.367042 2.450789 3.881812 0.000000 30 H 1.079140 3.879281 4.316345 2.111383 0.000000 31 C 2.401091 1.410748 3.383128 1.412959 3.376946 32 H 3.879255 1.079793 2.473702 3.417394 4.958310 33 H 2.121131 3.429122 4.959232 1.077558 2.425503 34 H 3.935410 4.467878 3.523228 4.787472 4.233232 35 Cl 4.646362 4.136541 3.632337 5.002816 5.240226 36 H 4.618433 6.655431 5.690767 5.935779 4.081481 37 O 3.633451 2.316125 4.436345 2.413712 4.517055 38 C 4.198131 3.659816 5.745100 2.832279 4.840756 39 H 5.243346 4.329755 6.451386 3.884703 5.919479 40 H 4.120182 4.032042 6.026370 2.812929 4.630529 41 H 4.136938 4.023662 6.005974 2.830483 4.651619 31 32 33 34 35 31 C 0.000000 32 H 2.147725 0.000000 33 H 2.169978 4.306987 0.000000 34 H 5.022168 5.108990 5.575575 0.000000 35 Cl 4.775206 4.441495 5.789647 1.952179 0.000000 36 H 6.846092 7.592461 6.431216 3.774406 5.705970 37 O 1.323108 2.514202 2.703067 6.140028 5.588630 38 C 2.394384 3.952711 2.532076 7.046572 6.572961 39 H 3.241052 4.378452 3.611688 7.904936 7.235115 40 H 2.716927 4.453400 2.321649 7.443829 7.223853 41 H 2.720085 4.436043 2.348583 6.732356 6.255114 36 37 38 39 40 36 H 0.000000 37 O 8.128024 0.000000 38 C 8.721996 1.438807 0.000000 39 H 9.770192 2.017156 1.083895 0.000000 40 H 8.664598 2.085685 1.088523 1.780033 0.000000 41 H 8.423891 2.084003 1.088654 1.780336 1.789064 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3975092 0.1589309 0.1218022 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1904.1269192751 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1904.0357519297 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53939 LenP2D= 109314. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.11D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000034 -0.000514 -0.002793 Rot= 1.000000 0.000092 0.000003 -0.000064 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26838243. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 2985. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2985 2882. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 2985. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2986 2883. Error on total polarization charges = 0.01955 SCF Done: E(RB3LYP) = -1383.68600808 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.64543071D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41795 -19.20402 -19.15445 -19.14394 -10.28994 Alpha occ. eigenvalues -- -10.25936 -10.24735 -10.24018 -10.23828 -10.22806 Alpha occ. eigenvalues -- -10.22290 -10.21925 -10.21694 -10.21234 -10.20809 Alpha occ. eigenvalues -- -10.20240 -10.19501 -10.18577 -10.17875 -10.17773 Alpha occ. eigenvalues -- -10.17406 -10.17196 -9.35078 -7.10712 -7.10637 Alpha occ. eigenvalues -- -7.10631 -1.11639 -1.06194 -1.05705 -0.90356 Alpha occ. eigenvalues -- -0.86207 -0.85080 -0.80044 -0.79456 -0.78956 Alpha occ. eigenvalues -- -0.75169 -0.74447 -0.72871 -0.71042 -0.68924 Alpha occ. eigenvalues -- -0.65557 -0.63987 -0.62832 -0.61146 -0.60848 Alpha occ. eigenvalues -- -0.57788 -0.56927 -0.54777 -0.54303 -0.52619 Alpha occ. eigenvalues -- -0.50879 -0.50138 -0.49704 -0.49395 -0.47844 Alpha occ. eigenvalues -- -0.47323 -0.46482 -0.46012 -0.44956 -0.44273 Alpha occ. eigenvalues -- -0.43401 -0.43269 -0.42206 -0.41945 -0.41524 Alpha occ. eigenvalues -- -0.40421 -0.39409 -0.38759 -0.37949 -0.37127 Alpha occ. eigenvalues -- -0.36750 -0.36195 -0.35610 -0.34766 -0.34255 Alpha occ. eigenvalues -- -0.33700 -0.29960 -0.28317 -0.27560 -0.25974 Alpha occ. eigenvalues -- -0.25650 -0.25084 -0.24978 -0.23270 Alpha virt. eigenvalues -- -0.13034 -0.04168 -0.01942 -0.00649 -0.00189 Alpha virt. eigenvalues -- 0.03001 0.04182 0.04543 0.05203 0.05868 Alpha virt. eigenvalues -- 0.06318 0.07199 0.07496 0.08632 0.09040 Alpha virt. eigenvalues -- 0.09243 0.09661 0.09834 0.10493 0.11039 Alpha virt. eigenvalues -- 0.11507 0.11934 0.12148 0.12395 0.12679 Alpha virt. eigenvalues -- 0.13545 0.13764 0.14268 0.14516 0.15264 Alpha virt. eigenvalues -- 0.15744 0.16601 0.17317 0.17581 0.18343 Alpha virt. eigenvalues -- 0.18875 0.19395 0.19585 0.19907 0.20518 Alpha virt. eigenvalues -- 0.21057 0.21389 0.21910 0.21995 0.22367 Alpha virt. eigenvalues -- 0.22851 0.23071 0.23705 0.24307 0.24569 Alpha virt. eigenvalues -- 0.25075 0.25475 0.25677 0.26944 0.27298 Alpha virt. eigenvalues -- 0.27936 0.28084 0.28815 0.29037 0.29951 Alpha virt. eigenvalues -- 0.30315 0.31029 0.31227 0.31638 0.32043 Alpha virt. eigenvalues -- 0.32483 0.32986 0.33422 0.33600 0.33779 Alpha virt. eigenvalues -- 0.34855 0.35159 0.35553 0.36128 0.36295 Alpha virt. eigenvalues -- 0.36705 0.37111 0.37337 0.37812 0.37945 Alpha virt. eigenvalues -- 0.38330 0.38760 0.39110 0.39688 0.39780 Alpha virt. eigenvalues -- 0.40490 0.40749 0.40967 0.41524 0.41807 Alpha virt. eigenvalues -- 0.42038 0.42306 0.42440 0.43294 0.43457 Alpha virt. eigenvalues -- 0.43668 0.43926 0.44184 0.44468 0.44703 Alpha virt. eigenvalues -- 0.45374 0.45808 0.46028 0.46404 0.46604 Alpha virt. eigenvalues -- 0.46816 0.47626 0.48371 0.48767 0.49110 Alpha virt. eigenvalues -- 0.49548 0.50060 0.50388 0.50541 0.51179 Alpha virt. eigenvalues -- 0.51685 0.51790 0.52422 0.53056 0.53423 Alpha virt. eigenvalues -- 0.54076 0.54572 0.56466 0.57325 0.58133 Alpha virt. eigenvalues -- 0.58650 0.58673 0.59515 0.60032 0.60723 Alpha virt. eigenvalues -- 0.61184 0.61548 0.61555 0.62342 0.63127 Alpha virt. eigenvalues -- 0.63523 0.63825 0.65120 0.65355 0.65990 Alpha virt. eigenvalues -- 0.66648 0.66876 0.67221 0.67631 0.68234 Alpha virt. eigenvalues -- 0.68666 0.69127 0.70161 0.70425 0.71486 Alpha virt. eigenvalues -- 0.71835 0.72343 0.72629 0.73328 0.74094 Alpha virt. eigenvalues -- 0.74404 0.75543 0.75736 0.76122 0.77155 Alpha virt. eigenvalues -- 0.77476 0.78293 0.78522 0.79356 0.79717 Alpha virt. eigenvalues -- 0.80722 0.81310 0.81852 0.82457 0.82656 Alpha virt. eigenvalues -- 0.83520 0.84019 0.84856 0.85186 0.85523 Alpha virt. eigenvalues -- 0.86563 0.86974 0.87808 0.88415 0.88770 Alpha virt. eigenvalues -- 0.89122 0.90533 0.91308 0.91540 0.92232 Alpha virt. eigenvalues -- 0.93068 0.93673 0.94200 0.94768 0.94887 Alpha virt. eigenvalues -- 0.95471 0.96122 0.96653 0.97234 0.97482 Alpha virt. eigenvalues -- 0.98050 0.98610 0.99027 0.99695 1.00316 Alpha virt. eigenvalues -- 1.00694 1.01627 1.01917 1.02377 1.02917 Alpha virt. eigenvalues -- 1.04175 1.04769 1.04911 1.05029 1.05652 Alpha virt. eigenvalues -- 1.06635 1.07089 1.07635 1.08719 1.09293 Alpha virt. eigenvalues -- 1.10070 1.10478 1.12019 1.12680 1.12956 Alpha virt. eigenvalues -- 1.13789 1.14033 1.15184 1.15329 1.16378 Alpha virt. eigenvalues -- 1.17135 1.17800 1.18121 1.18219 1.19368 Alpha virt. eigenvalues -- 1.20997 1.21187 1.21500 1.21858 1.22264 Alpha virt. eigenvalues -- 1.23257 1.23793 1.23927 1.24731 1.24798 Alpha virt. eigenvalues -- 1.25757 1.26759 1.27505 1.28677 1.29288 Alpha virt. eigenvalues -- 1.29867 1.30068 1.30259 1.31112 1.31655 Alpha virt. eigenvalues -- 1.32141 1.33051 1.33355 1.34148 1.34347 Alpha virt. eigenvalues -- 1.35058 1.35358 1.35894 1.36473 1.37179 Alpha virt. eigenvalues -- 1.37627 1.38319 1.38613 1.39674 1.39932 Alpha virt. eigenvalues -- 1.40399 1.41185 1.41577 1.41742 1.42285 Alpha virt. eigenvalues -- 1.43449 1.43710 1.44933 1.45263 1.45809 Alpha virt. eigenvalues -- 1.47050 1.47624 1.47759 1.47917 1.48535 Alpha virt. eigenvalues -- 1.49003 1.49697 1.50598 1.51102 1.52029 Alpha virt. eigenvalues -- 1.52718 1.53242 1.53372 1.54808 1.55154 Alpha virt. eigenvalues -- 1.55255 1.56109 1.57129 1.57861 1.58371 Alpha virt. eigenvalues -- 1.58520 1.59401 1.59623 1.60837 1.61916 Alpha virt. eigenvalues -- 1.62232 1.63775 1.64285 1.65042 1.65912 Alpha virt. eigenvalues -- 1.66681 1.66934 1.67118 1.67777 1.68466 Alpha virt. eigenvalues -- 1.70304 1.70480 1.71746 1.72599 1.73381 Alpha virt. eigenvalues -- 1.74265 1.75603 1.76316 1.76691 1.78332 Alpha virt. eigenvalues -- 1.79361 1.80282 1.81576 1.82128 1.83598 Alpha virt. eigenvalues -- 1.84022 1.84134 1.84985 1.86524 1.86835 Alpha virt. eigenvalues -- 1.88167 1.88615 1.89334 1.90520 1.91310 Alpha virt. eigenvalues -- 1.91536 1.91652 1.92974 1.94381 1.95380 Alpha virt. eigenvalues -- 1.95479 1.97080 1.97893 1.98224 1.99400 Alpha virt. eigenvalues -- 1.99448 2.00429 2.02240 2.02988 2.03320 Alpha virt. eigenvalues -- 2.04531 2.05737 2.06672 2.07162 2.07982 Alpha virt. eigenvalues -- 2.10359 2.10502 2.11830 2.12863 2.14079 Alpha virt. eigenvalues -- 2.15110 2.15452 2.16467 2.16770 2.16968 Alpha virt. eigenvalues -- 2.17294 2.17819 2.18313 2.18901 2.19596 Alpha virt. eigenvalues -- 2.19934 2.20546 2.22019 2.23925 2.24461 Alpha virt. eigenvalues -- 2.25339 2.25705 2.26168 2.27862 2.28379 Alpha virt. eigenvalues -- 2.28654 2.29743 2.31126 2.31765 2.32510 Alpha virt. eigenvalues -- 2.33653 2.34468 2.35326 2.36669 2.37375 Alpha virt. eigenvalues -- 2.38317 2.39472 2.40405 2.41083 2.41941 Alpha virt. eigenvalues -- 2.43164 2.45062 2.45919 2.48188 2.49249 Alpha virt. eigenvalues -- 2.49712 2.51480 2.51840 2.53346 2.54441 Alpha virt. eigenvalues -- 2.54772 2.56639 2.57931 2.59240 2.59637 Alpha virt. eigenvalues -- 2.60653 2.62042 2.63372 2.63939 2.64906 Alpha virt. eigenvalues -- 2.66060 2.66674 2.67363 2.67787 2.68427 Alpha virt. eigenvalues -- 2.69095 2.70163 2.70837 2.71856 2.72279 Alpha virt. eigenvalues -- 2.72996 2.73530 2.74264 2.74990 2.75189 Alpha virt. eigenvalues -- 2.76090 2.76225 2.76809 2.77093 2.77995 Alpha virt. eigenvalues -- 2.78770 2.78875 2.79991 2.80548 2.81147 Alpha virt. eigenvalues -- 2.81941 2.82692 2.83324 2.83515 2.84432 Alpha virt. eigenvalues -- 2.84964 2.85364 2.85913 2.86372 2.86589 Alpha virt. eigenvalues -- 2.87717 2.88107 2.89083 2.89380 2.90794 Alpha virt. eigenvalues -- 2.91384 2.92011 2.93141 2.93950 2.94459 Alpha virt. eigenvalues -- 2.95342 2.95670 2.96370 2.97063 2.97603 Alpha virt. eigenvalues -- 2.97960 2.98313 2.98981 2.99881 3.00403 Alpha virt. eigenvalues -- 3.01211 3.01419 3.02004 3.02703 3.03216 Alpha virt. eigenvalues -- 3.03551 3.03863 3.04069 3.04638 3.05279 Alpha virt. eigenvalues -- 3.05900 3.06609 3.07018 3.07540 3.07875 Alpha virt. eigenvalues -- 3.08526 3.08780 3.10252 3.11522 3.11950 Alpha virt. eigenvalues -- 3.12140 3.13078 3.13135 3.13647 3.14346 Alpha virt. eigenvalues -- 3.14493 3.15253 3.15759 3.16399 3.17119 Alpha virt. eigenvalues -- 3.17848 3.18748 3.18977 3.19602 3.20195 Alpha virt. eigenvalues -- 3.20703 3.21246 3.21848 3.22238 3.22590 Alpha virt. eigenvalues -- 3.23477 3.24414 3.25201 3.25771 3.26321 Alpha virt. eigenvalues -- 3.26741 3.27122 3.27804 3.28472 3.28744 Alpha virt. eigenvalues -- 3.29290 3.29870 3.30442 3.31239 3.31532 Alpha virt. eigenvalues -- 3.32116 3.33433 3.33937 3.34436 3.34792 Alpha virt. eigenvalues -- 3.35842 3.36364 3.37140 3.37719 3.38109 Alpha virt. eigenvalues -- 3.38633 3.38884 3.39641 3.40445 3.41803 Alpha virt. eigenvalues -- 3.41953 3.42305 3.43633 3.44156 3.44540 Alpha virt. eigenvalues -- 3.44935 3.45787 3.46284 3.46853 3.47214 Alpha virt. eigenvalues -- 3.48018 3.48791 3.49493 3.49587 3.50239 Alpha virt. eigenvalues -- 3.51063 3.51352 3.52107 3.52818 3.53397 Alpha virt. eigenvalues -- 3.54534 3.55398 3.56136 3.56286 3.56933 Alpha virt. eigenvalues -- 3.58152 3.58335 3.59166 3.60142 3.60531 Alpha virt. eigenvalues -- 3.61532 3.62547 3.62979 3.63732 3.64306 Alpha virt. eigenvalues -- 3.65304 3.66503 3.66994 3.67130 3.68218 Alpha virt. eigenvalues -- 3.68935 3.69411 3.70267 3.70790 3.71592 Alpha virt. eigenvalues -- 3.72655 3.73242 3.73914 3.74370 3.74998 Alpha virt. eigenvalues -- 3.76084 3.76554 3.77081 3.77710 3.78864 Alpha virt. eigenvalues -- 3.79165 3.80288 3.80449 3.80587 3.81188 Alpha virt. eigenvalues -- 3.81537 3.83014 3.83707 3.84220 3.84486 Alpha virt. eigenvalues -- 3.84981 3.85149 3.85832 3.87237 3.87993 Alpha virt. eigenvalues -- 3.88244 3.88334 3.89321 3.89987 3.91019 Alpha virt. eigenvalues -- 3.91452 3.91862 3.93430 3.93923 3.94624 Alpha virt. eigenvalues -- 3.94875 3.96006 3.96313 3.97153 3.97760 Alpha virt. eigenvalues -- 3.98265 3.98991 3.99634 4.01021 4.02174 Alpha virt. eigenvalues -- 4.03280 4.03807 4.04146 4.05020 4.05438 Alpha virt. eigenvalues -- 4.06379 4.06941 4.07639 4.07967 4.09107 Alpha virt. eigenvalues -- 4.09803 4.10071 4.10895 4.11301 4.11830 Alpha virt. eigenvalues -- 4.13007 4.13843 4.15090 4.15347 4.16431 Alpha virt. eigenvalues -- 4.17022 4.17508 4.18589 4.18980 4.19889 Alpha virt. eigenvalues -- 4.20401 4.21059 4.21079 4.21916 4.22919 Alpha virt. eigenvalues -- 4.23514 4.23625 4.23831 4.24983 4.25672 Alpha virt. eigenvalues -- 4.26215 4.26338 4.27261 4.28188 4.29170 Alpha virt. eigenvalues -- 4.29231 4.30186 4.30908 4.31467 4.32129 Alpha virt. eigenvalues -- 4.32930 4.34370 4.35273 4.35507 4.37024 Alpha virt. eigenvalues -- 4.37255 4.38512 4.39568 4.40484 4.42454 Alpha virt. eigenvalues -- 4.42756 4.43481 4.44917 4.45918 4.47549 Alpha virt. eigenvalues -- 4.49026 4.50080 4.50304 4.51062 4.51813 Alpha virt. eigenvalues -- 4.52341 4.52740 4.53409 4.53991 4.55615 Alpha virt. eigenvalues -- 4.56595 4.57521 4.59217 4.59692 4.61778 Alpha virt. eigenvalues -- 4.62747 4.64091 4.65143 4.66098 4.67172 Alpha virt. eigenvalues -- 4.68045 4.68443 4.69075 4.69261 4.70958 Alpha virt. eigenvalues -- 4.71333 4.71753 4.72438 4.73256 4.73419 Alpha virt. eigenvalues -- 4.74064 4.75846 4.76848 4.77454 4.77635 Alpha virt. eigenvalues -- 4.80222 4.80766 4.81870 4.82178 4.83784 Alpha virt. eigenvalues -- 4.85921 4.86397 4.88755 4.90224 4.90812 Alpha virt. eigenvalues -- 4.92109 4.93300 4.94442 4.95460 4.96093 Alpha virt. eigenvalues -- 4.96227 4.97855 4.98104 4.99772 5.00564 Alpha virt. eigenvalues -- 5.01565 5.02459 5.03001 5.04802 5.06447 Alpha virt. eigenvalues -- 5.07951 5.11127 5.11226 5.12810 5.13377 Alpha virt. eigenvalues -- 5.14216 5.14872 5.16820 5.17446 5.19049 Alpha virt. eigenvalues -- 5.20096 5.20345 5.22739 5.24109 5.25028 Alpha virt. eigenvalues -- 5.25246 5.26415 5.26906 5.29206 5.30003 Alpha virt. eigenvalues -- 5.30972 5.31519 5.32743 5.33550 5.34835 Alpha virt. eigenvalues -- 5.36096 5.37531 5.38355 5.38737 5.40637 Alpha virt. eigenvalues -- 5.41854 5.43216 5.44367 5.46028 5.47864 Alpha virt. eigenvalues -- 5.50351 5.51069 5.52789 5.54079 5.54838 Alpha virt. eigenvalues -- 5.55159 5.56487 5.57013 5.59423 5.60562 Alpha virt. eigenvalues -- 5.62317 5.63896 5.64875 5.67198 5.68062 Alpha virt. eigenvalues -- 5.69857 5.70957 5.73547 5.74583 5.76245 Alpha virt. eigenvalues -- 5.78897 5.80158 5.84867 5.86439 5.89340 Alpha virt. eigenvalues -- 5.91749 5.94189 5.96964 6.00730 6.04415 Alpha virt. eigenvalues -- 6.05768 6.09344 6.09836 6.18572 6.25426 Alpha virt. eigenvalues -- 6.26411 6.31673 6.37215 6.40632 6.43105 Alpha virt. eigenvalues -- 6.49372 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-0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 4 C 0.000000 0.000000 0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000002 -0.000000 -0.000001 0.000001 12 C 0.000090 0.000065 -0.000001 0.000005 -0.000007 13 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H 0.000000 0.000001 0.000000 -0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.001938 0.000874 -0.000074 0.000432 0.000072 25 C 0.001815 -0.000310 0.000106 -0.000515 0.000019 26 C 0.013458 -0.005667 0.000511 -0.002651 -0.001417 27 C -0.051008 0.001630 -0.001065 0.003015 0.001177 28 H -0.000134 0.000022 0.000000 -0.000003 -0.000001 29 C -0.082871 -0.007597 -0.000956 0.004960 0.003598 30 H -0.000075 -0.000096 0.000002 -0.000031 0.000011 31 C 0.403568 -0.057092 0.003264 -0.008827 -0.007076 32 H 0.010587 -0.000429 -0.000215 0.000174 0.000117 33 H -0.007952 0.003498 -0.000513 0.001700 0.000989 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000025 -0.000022 0.000000 0.000001 0.000001 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.820175 0.231960 -0.027286 -0.037176 -0.036674 38 C 0.231960 4.763234 0.404188 0.408773 0.410346 39 H -0.027286 0.404188 0.518518 -0.018983 -0.018695 40 H -0.037176 0.408773 -0.018983 0.543740 -0.032539 41 H -0.036674 0.410346 -0.018695 -0.032539 0.540294 Mulliken charges: 1 1 C -0.192129 2 C -0.034936 3 C 0.176864 4 C -0.196457 5 C -0.135818 6 C -0.182253 7 C 0.178711 8 O -0.351598 9 C 0.025686 10 C -0.184671 11 C 0.054348 12 C 0.106202 13 O -0.379897 14 H 0.143525 15 H 0.108497 16 H 0.148911 17 H 0.106553 18 H 0.102220 19 H 0.100288 20 H 0.085079 21 H 0.144852 22 H 0.084442 23 H 0.181574 24 C 0.005342 25 C -0.070352 26 C -0.153331 27 C -0.188419 28 H 0.146781 29 C -0.154260 30 H 0.158690 31 C 0.308983 32 H 0.151232 33 H 0.152948 34 H 0.235286 35 Cl -0.818111 36 H 0.106196 37 O -0.236511 38 C -0.153379 39 H 0.141199 40 H 0.137927 41 H 0.139785 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048604 2 C -0.034936 3 C 0.176864 4 C -0.087960 5 C 0.013093 6 C -0.037400 7 C 0.284907 8 O -0.351598 9 C 0.210415 10 C 0.024102 11 C 0.139427 12 C 0.287777 13 O -0.144611 24 C 0.005342 25 C 0.076429 26 C 0.005359 27 C -0.037187 29 C -0.001313 31 C 0.308983 35 Cl -0.818111 37 O -0.236511 38 C 0.265532 Electronic spatial extent (au): = 8736.7217 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.1125 Y= 16.0004 Z= 2.5101 Tot= 17.6890 Quadrupole moment (field-independent basis, Debye-Ang): XX= -96.4297 YY= -172.2243 ZZ= -134.1836 XY= -14.7365 XZ= 9.3377 YZ= -13.6490 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 37.8495 YY= -37.9451 ZZ= 0.0956 XY= -14.7365 XZ= 9.3377 YZ= -13.6490 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -342.4341 YYY= 385.6782 ZZZ= 19.2074 XYY= 49.7103 XXY= 73.9557 XXZ= -15.1494 XZZ= -26.0460 YZZ= 70.6862 YYZ= 42.8064 XYZ= 14.7529 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6100.5247 YYYY= -3795.1159 ZZZZ= -560.6549 XXXY= -152.7930 XXXZ= 397.7891 YYYX= -157.0432 YYYZ= -131.2042 ZZZX= -20.9896 ZZZY= -27.4354 XXYY= -1852.6003 XXZZ= -1391.7142 YYZZ= -653.8749 XXYZ= -56.4497 YYXZ= 3.3810 ZZXY= 26.0305 N-N= 1.904035751930D+03 E-N=-7.053726696064D+03 KE= 1.378341881971D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 591.738 23.670 365.220 22.351 -30.105 286.470 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53939 LenP2D= 109314. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057773 0.000025483 0.000030626 2 6 -0.000003760 0.000008254 -0.000014571 3 6 -0.000000863 -0.000012059 -0.000016631 4 6 0.000002897 0.000014350 0.000031903 5 6 -0.000047463 0.000033502 0.000075230 6 6 -0.000053988 0.000054970 0.000086476 7 6 -0.000018226 -0.000008960 -0.000080766 8 8 -0.000075332 0.000003034 -0.000169048 9 6 0.000036946 0.000002813 -0.000061341 10 6 0.000086014 -0.000019899 0.000039159 11 6 0.000009288 0.000030248 -0.000009090 12 6 0.000004082 0.000007617 -0.000009475 13 8 0.000032052 -0.000030093 -0.000059158 14 1 -0.000063062 0.000038970 0.000035861 15 1 0.000009308 -0.000000272 0.000024748 16 1 -0.000043751 0.000052953 0.000118376 17 1 0.000126269 -0.000041457 0.000125993 18 1 0.000154404 -0.000055286 -0.000048665 19 1 0.000075457 -0.000043948 -0.000103270 20 1 -0.000004873 0.000063405 0.000042132 21 1 -0.000088552 0.000067610 0.000125198 22 1 -0.000032686 0.000004366 0.000020283 23 1 0.000000585 -0.000010613 -0.000044675 24 6 -0.000008600 0.000008700 -0.000006973 25 6 0.000020139 -0.000029606 -0.000043630 26 6 -0.000006948 0.000044531 0.000026911 27 6 0.000011525 -0.000048963 -0.000042316 28 1 0.000021600 -0.000055829 -0.000072502 29 6 -0.000019155 0.000028047 0.000032866 30 1 -0.000028832 0.000075940 0.000061173 31 6 0.000010908 -0.000013889 -0.000009067 32 1 0.000032878 -0.000079459 -0.000074634 33 1 -0.000018202 0.000057543 0.000061700 34 1 0.000020456 -0.000025965 -0.000068450 35 17 0.000013098 -0.000029905 -0.000066005 36 1 -0.000080827 -0.000073465 -0.000021905 37 8 0.000010656 -0.000027734 -0.000019657 38 6 -0.000005970 -0.000002029 0.000012438 39 1 0.000010013 -0.000036410 0.000001217 40 1 -0.000024072 -0.000027110 0.000071275 41 1 -0.000005641 0.000050616 0.000018263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169048 RMS 0.000051402 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 40 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09997 NET REACTION COORDINATE UP TO THIS POINT = 2.69747 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.156939 -0.372853 0.334467 2 6 0 2.914904 -0.319055 -0.289707 3 6 0 2.208284 -1.512571 -0.483744 4 6 0 2.728126 -2.730646 -0.052148 5 6 0 3.974784 -2.762059 0.559335 6 6 0 4.691337 -1.586170 0.755411 7 6 0 2.329955 0.962086 -0.823335 8 8 0 3.148325 2.064812 -0.444730 9 6 0 2.326582 3.189908 -0.153209 10 6 0 1.081231 2.599020 0.489203 11 6 0 0.860508 1.340692 -0.393366 12 6 0 0.097426 0.342859 0.357292 13 8 0 0.993669 -1.401571 -1.078975 14 1 0 4.703778 0.545761 0.483821 15 1 0 2.151411 -3.632385 -0.201485 16 1 0 4.384643 -3.709447 0.882956 17 1 0 0.217459 3.258557 0.464711 18 1 0 1.283904 2.318913 1.522509 19 1 0 2.884205 3.850838 0.506669 20 1 0 0.322911 1.644635 -1.286697 21 1 0 5.661956 -1.612326 1.231002 22 1 0 2.070964 3.730101 -1.071050 23 1 0 0.640530 -0.183545 1.133413 24 6 0 -1.274766 0.148833 0.324336 25 6 0 -1.868387 -0.723285 1.283134 26 6 0 -2.124681 0.771402 -0.629598 27 6 0 -3.215244 -0.931022 1.307991 28 1 0 -1.230360 -1.216138 2.002421 29 6 0 -3.473693 0.550642 -0.627239 30 1 0 -1.704568 1.422989 -1.380249 31 6 0 -4.036715 -0.301804 0.349003 32 1 0 -3.676653 -1.581831 2.035653 33 1 0 -4.097139 1.024674 -1.367326 34 1 0 0.425798 -2.220163 -0.939512 35 17 0 -0.814100 -3.694321 -0.617468 36 1 0 2.304549 0.892910 -1.916207 37 8 0 -5.329245 -0.571098 0.433135 38 6 0 -6.250433 0.003932 -0.510841 39 1 0 -7.226791 -0.365827 -0.219612 40 1 0 -6.229362 1.090506 -0.449427 41 1 0 -6.012041 -0.325951 -1.520539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391093 0.000000 3 C 2.401184 1.400515 0.000000 4 C 2.783913 2.430451 1.392917 0.000000 5 C 2.406668 2.795082 2.402032 1.388905 0.000000 6 C 1.391012 2.419414 2.776054 2.411675 1.390902 7 C 2.541740 1.506071 2.500811 3.793355 4.299593 8 O 2.750756 2.400279 3.699036 4.829814 4.998986 9 C 4.035009 3.560559 4.715565 5.935016 6.216928 10 C 4.279714 3.533302 4.372877 5.604522 6.092515 11 C 3.785821 2.643114 3.156862 4.492240 5.238218 12 C 4.122186 2.965624 2.933545 4.066283 4.971443 13 O 3.614189 2.342206 1.357170 2.414364 3.663610 14 H 1.079440 2.132210 3.376448 3.863329 3.388039 15 H 3.864445 3.401302 2.139279 1.080756 2.158936 16 H 3.389034 3.876858 3.380928 2.139280 1.081785 17 H 5.359440 4.543640 5.256102 6.514687 7.097483 18 H 4.112344 3.592097 4.422646 5.483007 5.829650 19 H 4.414643 4.245371 5.495812 6.607010 6.702429 20 H 4.625819 3.401249 3.763949 5.143176 6.013565 21 H 2.145960 3.395791 3.857221 3.391825 2.149318 22 H 4.812588 4.209323 5.277253 6.573529 6.959226 23 H 3.610995 2.686338 2.615217 3.500191 4.253887 24 C 5.456710 4.260200 3.942702 4.945330 6.007187 25 C 6.109610 5.051446 4.512657 5.190415 6.230822 26 C 6.457359 5.167402 4.900244 6.012281 7.148593 27 C 7.457103 6.364421 5.741356 6.357064 7.457190 28 H 5.702297 4.820978 4.253606 4.710053 5.618354 29 C 7.746242 6.456352 6.046677 7.039896 8.237825 30 H 6.365734 5.056038 4.973092 6.218143 7.316533 31 C 8.193976 6.980921 6.415562 7.198838 8.383390 32 H 8.106839 7.102854 6.401925 6.833731 7.881431 33 H 8.542774 7.220500 6.853954 7.900402 9.121804 34 H 4.353963 3.198767 1.971210 2.519667 3.890437 35 Cl 6.053888 5.040369 3.729976 3.714246 5.018705 36 H 3.177899 2.118230 2.801349 4.096864 4.719830 37 O 9.488768 8.279615 7.651234 8.355858 9.559351 38 C 10.448440 9.173692 8.593626 9.396958 10.646645 39 H 11.397208 10.142045 9.508176 10.233317 11.481462 40 H 10.518135 9.253647 8.830122 9.746570 10.953742 41 H 10.336895 9.011401 8.369991 9.183095 10.487954 6 7 8 9 10 6 C 0.000000 7 C 3.816042 0.000000 8 O 4.141364 1.424456 0.000000 9 C 5.406346 2.326428 1.423407 0.000000 10 C 5.533493 2.441643 2.330340 1.520769 0.000000 11 C 4.955952 1.577178 2.400228 2.372055 1.552751 12 C 4.998367 2.600290 3.593932 3.651771 2.464860 13 O 4.131803 2.727249 4.130450 4.869844 4.297857 14 H 2.149197 2.741718 2.364139 3.612254 4.163981 15 H 3.399098 4.639799 5.788873 6.824712 6.360247 16 H 2.149101 5.381115 6.052545 7.273950 7.131923 17 H 6.600869 3.375719 3.292732 2.198849 1.087056 18 H 5.239152 2.904855 2.722252 2.157276 1.089613 19 H 5.734864 3.228156 2.040787 1.087756 2.195010 20 H 5.804434 2.169977 2.977989 2.772608 2.154001 21 H 1.081190 4.685096 4.758966 6.008511 6.266477 22 H 6.202020 2.791119 2.079945 1.095254 2.166403 23 H 4.303403 2.827630 3.719500 3.984765 2.889964 24 C 6.228198 3.869437 4.881205 4.737709 3.403134 25 C 6.637246 4.990367 5.993863 5.913875 4.513124 26 C 7.344011 4.462922 5.432464 5.088207 3.856135 27 C 7.952897 6.235033 7.248590 7.058965 5.620614 28 H 6.062875 5.040377 5.993835 6.059027 4.710490 29 C 8.552508 5.821518 6.795376 6.390118 5.117581 30 H 7.384015 4.098775 4.983743 4.569223 3.555078 31 C 8.831402 6.595929 7.606292 7.275700 5.884540 32 H 8.465359 7.122126 8.125923 7.974926 6.519854 33 H 9.410623 6.450378 7.377656 6.886690 5.721956 34 H 4.633523 3.710259 5.100781 5.787928 5.069057 35 Cl 6.053010 5.622241 6.992729 7.581030 6.665069 36 H 4.356620 1.095354 2.061688 2.895660 3.192697 37 O 10.077018 7.911555 8.921202 8.549891 7.151713 38 C 11.128977 8.639373 9.622278 9.156610 7.841420 39 H 12.020053 9.667431 10.658410 10.193850 8.849631 40 H 11.308311 8.568443 9.428165 8.814727 7.523391 41 H 11.015008 8.469594 9.528138 9.152239 7.931521 11 12 13 14 15 11 C 0.000000 12 C 1.463370 0.000000 13 O 2.829805 2.430875 0.000000 14 H 4.021454 4.612554 4.472062 0.000000 15 H 5.141473 4.509285 2.662120 4.943796 0.000000 16 H 6.289072 5.922647 4.546886 4.285785 2.483802 17 H 2.197274 2.920144 4.970137 5.242774 7.188119 18 H 2.192432 2.582683 4.549061 3.989796 6.256410 19 H 3.347573 4.482674 5.803120 3.772917 7.552291 20 H 1.086016 2.109067 3.126090 4.851211 5.689291 21 H 5.866242 5.962392 5.212803 2.476636 4.296112 22 H 2.762921 4.172340 5.243538 4.414674 7.414095 23 H 2.168581 1.083711 2.550090 4.178976 3.994898 24 C 2.548533 1.386233 3.085261 5.993828 5.129599 25 C 3.810187 2.420386 3.772399 6.741122 5.179356 26 C 3.048155 2.468878 3.827252 6.922316 6.153176 27 C 4.966593 3.674286 4.861478 8.097595 6.194906 28 H 4.080307 2.626773 3.804694 6.373729 4.704448 29 C 4.411822 3.710170 4.896174 8.252606 7.022875 30 H 2.749604 2.726336 3.917829 6.731358 6.466441 31 C 5.218400 4.184110 5.343536 8.782526 7.049022 32 H 5.918370 4.556863 5.616522 8.784444 6.570836 33 H 5.062285 4.586235 5.646781 9.006233 7.879832 34 H 3.628627 2.891126 1.005992 5.289360 2.348786 35 Cl 5.310921 4.252041 2.955963 7.045432 2.995185 36 H 2.145882 3.216014 2.772004 3.411297 4.841695 37 O 6.530780 5.503619 6.554037 10.095121 8.107677 38 C 7.236449 6.415904 7.401028 11.012613 9.160212 39 H 8.267212 7.381002 8.329900 11.986003 9.930830 40 H 7.094504 6.421683 7.666744 10.986412 9.623125 41 H 7.161015 6.426440 7.101543 10.936458 8.905861 16 17 18 19 20 16 H 0.000000 17 H 8.129787 0.000000 18 H 6.809165 1.771771 0.000000 19 H 7.716918 2.732048 2.437147 0.000000 20 H 7.061958 2.383966 3.044634 3.826711 0.000000 21 H 2.480037 7.345423 5.891260 6.171444 6.741810 22 H 8.032318 2.452834 3.055726 1.779083 2.729718 23 H 5.149087 3.531886 2.612972 4.658662 3.049600 24 C 6.872212 3.452075 3.562535 5.570918 2.717614 25 C 6.941015 4.568986 4.387392 6.641734 4.124665 26 C 8.045938 3.587349 4.317963 5.988570 2.680489 27 C 8.102998 5.481527 5.554316 7.791763 5.087726 28 H 6.244842 4.948093 4.364450 6.696354 4.627631 29 C 9.065456 4.706353 5.512071 7.252579 4.005734 30 H 8.279039 3.235333 4.261414 5.523744 2.041703 31 C 9.100352 5.548654 6.046012 8.072696 5.046829 32 H 8.416648 6.407911 6.331371 8.654279 6.119200 33 H 9.970772 5.192528 6.243543 7.761328 4.464045 34 H 4.605629 5.659648 5.234606 6.707627 3.881724 35 Cl 5.410955 7.111802 6.718638 8.477651 5.499556 36 H 5.774409 3.952341 3.860048 3.867257 2.210942 37 O 10.218179 6.740414 7.298811 9.328434 6.309847 38 C 11.350625 7.306019 8.140017 9.963715 6.819289 39 H 12.133459 8.307907 9.092565 10.979070 7.885343 40 H 11.724841 6.862769 7.864266 9.570301 6.628753 41 H 11.194457 7.456312 8.335842 10.034855 6.638487 21 22 23 24 25 21 H 0.000000 22 H 6.836387 0.000000 23 H 5.221652 4.714066 0.000000 24 C 7.214003 5.095732 2.105574 0.000000 25 C 7.582821 6.394788 2.570681 1.425577 0.000000 26 C 8.353185 5.152884 3.415629 1.421245 2.440967 27 C 8.903638 7.438406 3.931436 2.428810 1.363009 28 H 6.946659 6.694045 2.306871 2.163582 1.080443 29 C 9.570348 6.406961 4.534949 2.429450 2.801682 30 H 8.384357 4.435427 3.794593 2.171132 3.424462 31 C 9.826475 7.454968 4.744039 2.798579 2.398310 32 H 9.373261 8.420412 4.626804 3.419484 2.138507 33 H 10.437672 6.741855 5.491721 3.405085 3.879128 34 H 5.700697 6.174910 2.913922 3.178266 3.527617 35 Cl 7.049174 7.978181 4.184146 3.983596 3.681149 36 H 5.239591 2.969597 3.637018 4.287795 5.501024 37 O 11.069202 8.690568 6.023188 4.119337 3.566958 38 C 12.147070 9.134758 7.086895 5.047353 4.790565 39 H 13.029882 10.195578 7.984901 5.998946 5.576604 40 H 12.309857 8.732084 7.164078 5.102302 5.030876 41 H 12.062667 9.054754 7.163829 5.105953 5.018796 26 27 28 29 30 26 C 0.000000 27 C 2.800326 0.000000 28 H 3.417258 2.122095 0.000000 29 C 1.366958 2.450967 3.881903 0.000000 30 H 1.079137 3.879452 4.316518 2.111354 0.000000 31 C 2.401106 1.410811 3.383109 1.413049 3.377001 32 H 3.879419 1.079789 2.473699 3.417548 4.958473 33 H 2.121080 3.429258 4.959320 1.077552 2.425535 34 H 3.943405 4.468818 3.522201 4.793840 4.243260 35 Cl 4.654078 4.136267 3.630218 5.009315 5.249916 36 H 4.613914 6.647578 5.683249 5.930149 4.079369 37 O 3.633310 2.316013 4.436168 2.413663 4.516971 38 C 4.198207 3.659872 5.745101 2.832441 4.840917 39 H 5.243368 4.329610 6.451174 3.884819 5.919619 40 H 4.121007 4.032370 6.026789 2.813678 4.631494 41 H 4.136366 4.023526 6.005677 2.830125 4.651107 31 32 33 34 35 31 C 0.000000 32 H 2.147767 0.000000 33 H 2.170019 4.307081 0.000000 34 H 5.025375 5.107757 5.582915 0.000000 35 Cl 4.777916 4.438003 5.797373 1.952998 0.000000 36 H 6.838871 7.583952 6.426526 3.764952 5.696963 37 O 1.322962 2.514100 2.703005 6.141994 5.589706 38 C 2.394442 3.952672 2.532223 7.049993 6.575876 39 H 3.240988 4.378168 3.611850 7.906891 7.236004 40 H 2.717300 4.453463 2.322337 7.449286 7.228269 41 H 2.719868 4.435963 2.348300 6.735829 6.259396 36 37 38 39 40 36 H 0.000000 37 O 8.120193 0.000000 38 C 8.715105 1.438867 0.000000 39 H 9.762648 2.017150 1.083887 0.000000 40 H 8.661301 2.085679 1.088513 1.780052 0.000000 41 H 8.414740 2.084022 1.088642 1.780342 1.789095 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3971354 0.1589686 0.1218345 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1904.0322636637 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1903.9411005477 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53937 LenP2D= 109321. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.10D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000045 -0.000541 -0.002818 Rot= 1.000000 0.000096 0.000007 -0.000066 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26766507. Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 2982. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 2982 2933. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 2982. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 2956 1996. Error on total polarization charges = 0.01954 SCF Done: E(RB3LYP) = -1383.68606264 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.64642385D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41790 -19.20420 -19.15420 -19.14386 -10.29013 Alpha occ. eigenvalues -- -10.25924 -10.24733 -10.24025 -10.23819 -10.22807 Alpha occ. eigenvalues -- -10.22304 -10.21936 -10.21708 -10.21238 -10.20821 Alpha occ. eigenvalues -- -10.20250 -10.19505 -10.18564 -10.17871 -10.17768 Alpha occ. eigenvalues -- -10.17399 -10.17190 -9.35072 -7.10707 -7.10632 Alpha occ. eigenvalues -- -7.10626 -1.11657 -1.06179 -1.05692 -0.90365 Alpha occ. eigenvalues -- -0.86202 -0.85084 -0.80055 -0.79468 -0.78951 Alpha occ. eigenvalues -- -0.75178 -0.74441 -0.72872 -0.71035 -0.68929 Alpha occ. eigenvalues -- -0.65565 -0.63984 -0.62835 -0.61140 -0.60848 Alpha occ. eigenvalues -- -0.57787 -0.56933 -0.54768 -0.54314 -0.52627 Alpha occ. eigenvalues -- -0.50885 -0.50149 -0.49705 -0.49392 -0.47849 Alpha occ. eigenvalues -- -0.47325 -0.46492 -0.45982 -0.44942 -0.44275 Alpha occ. eigenvalues -- -0.43396 -0.43279 -0.42213 -0.41952 -0.41523 Alpha occ. eigenvalues -- -0.40412 -0.39414 -0.38755 -0.37952 -0.37136 Alpha occ. eigenvalues -- -0.36753 -0.36197 -0.35617 -0.34760 -0.34252 Alpha occ. eigenvalues -- -0.33699 -0.29972 -0.28314 -0.27564 -0.25969 Alpha occ. eigenvalues -- -0.25644 -0.25079 -0.24973 -0.23261 Alpha virt. eigenvalues -- -0.13056 -0.04176 -0.01934 -0.00655 -0.00193 Alpha virt. eigenvalues -- 0.03004 0.04180 0.04540 0.05198 0.05862 Alpha virt. eigenvalues -- 0.06325 0.07201 0.07496 0.08633 0.09035 Alpha virt. eigenvalues -- 0.09241 0.09658 0.09830 0.10491 0.11035 Alpha virt. eigenvalues -- 0.11504 0.11928 0.12143 0.12390 0.12691 Alpha virt. eigenvalues -- 0.13553 0.13768 0.14271 0.14510 0.15266 Alpha virt. eigenvalues -- 0.15749 0.16596 0.17311 0.17592 0.18346 Alpha virt. eigenvalues -- 0.18875 0.19408 0.19584 0.19910 0.20512 Alpha virt. eigenvalues -- 0.21064 0.21390 0.21906 0.21992 0.22366 Alpha virt. eigenvalues -- 0.22860 0.23069 0.23713 0.24296 0.24572 Alpha virt. eigenvalues -- 0.25071 0.25470 0.25681 0.26942 0.27306 Alpha virt. eigenvalues -- 0.27930 0.28079 0.28814 0.29033 0.29951 Alpha virt. eigenvalues -- 0.30303 0.31030 0.31233 0.31644 0.32033 Alpha virt. eigenvalues -- 0.32483 0.32998 0.33430 0.33604 0.33774 Alpha virt. eigenvalues -- 0.34849 0.35169 0.35544 0.36135 0.36274 Alpha virt. eigenvalues -- 0.36725 0.37127 0.37344 0.37805 0.37931 Alpha virt. eigenvalues -- 0.38345 0.38766 0.39107 0.39688 0.39785 Alpha virt. eigenvalues -- 0.40478 0.40745 0.40961 0.41511 0.41813 Alpha virt. eigenvalues -- 0.42056 0.42302 0.42454 0.43290 0.43446 Alpha virt. eigenvalues -- 0.43652 0.43928 0.44196 0.44455 0.44711 Alpha virt. eigenvalues -- 0.45372 0.45802 0.46021 0.46402 0.46608 Alpha virt. eigenvalues -- 0.46815 0.47633 0.48391 0.48769 0.49100 Alpha virt. eigenvalues -- 0.49546 0.50059 0.50382 0.50542 0.51163 Alpha virt. eigenvalues -- 0.51682 0.51798 0.52414 0.53076 0.53417 Alpha virt. eigenvalues -- 0.54083 0.54556 0.56442 0.57318 0.58126 Alpha virt. eigenvalues -- 0.58648 0.58662 0.59509 0.60023 0.60719 Alpha virt. eigenvalues -- 0.61171 0.61535 0.61546 0.62334 0.63123 Alpha virt. eigenvalues -- 0.63525 0.63811 0.65095 0.65370 0.66001 Alpha virt. eigenvalues -- 0.66648 0.66852 0.67210 0.67624 0.68223 Alpha virt. eigenvalues -- 0.68653 0.69114 0.70123 0.70412 0.71483 Alpha virt. eigenvalues -- 0.71823 0.72333 0.72590 0.73342 0.74081 Alpha virt. eigenvalues -- 0.74403 0.75573 0.75773 0.76113 0.77134 Alpha virt. eigenvalues -- 0.77496 0.78307 0.78529 0.79335 0.79710 Alpha virt. eigenvalues -- 0.80743 0.81277 0.81871 0.82488 0.82648 Alpha virt. eigenvalues -- 0.83478 0.84021 0.84858 0.85153 0.85561 Alpha virt. eigenvalues -- 0.86545 0.86996 0.87816 0.88447 0.88779 Alpha virt. eigenvalues -- 0.89145 0.90561 0.91298 0.91561 0.92240 Alpha virt. eigenvalues -- 0.93072 0.93660 0.94185 0.94786 0.94896 Alpha virt. eigenvalues -- 0.95478 0.96148 0.96661 0.97222 0.97458 Alpha virt. eigenvalues -- 0.98027 0.98620 0.99035 0.99672 1.00329 Alpha virt. eigenvalues -- 1.00690 1.01658 1.01907 1.02368 1.02878 Alpha virt. eigenvalues -- 1.04195 1.04788 1.04900 1.05032 1.05637 Alpha virt. eigenvalues -- 1.06590 1.07084 1.07625 1.08693 1.09280 Alpha virt. eigenvalues -- 1.10096 1.10494 1.12038 1.12626 1.12914 Alpha virt. eigenvalues -- 1.13754 1.14026 1.15176 1.15306 1.16401 Alpha virt. eigenvalues -- 1.17139 1.17815 1.18128 1.18237 1.19374 Alpha virt. eigenvalues -- 1.20987 1.21180 1.21499 1.21838 1.22225 Alpha virt. eigenvalues -- 1.23269 1.23786 1.23939 1.24707 1.24783 Alpha virt. eigenvalues -- 1.25809 1.26772 1.27457 1.28684 1.29271 Alpha virt. eigenvalues -- 1.29868 1.30073 1.30300 1.31112 1.31668 Alpha virt. eigenvalues -- 1.32144 1.33061 1.33387 1.34095 1.34343 Alpha virt. eigenvalues -- 1.35046 1.35343 1.35910 1.36452 1.37176 Alpha virt. eigenvalues -- 1.37638 1.38306 1.38594 1.39672 1.39923 Alpha virt. eigenvalues -- 1.40379 1.41112 1.41593 1.41739 1.42293 Alpha virt. eigenvalues -- 1.43419 1.43704 1.44963 1.45271 1.45809 Alpha virt. eigenvalues -- 1.47055 1.47640 1.47729 1.47926 1.48527 Alpha virt. eigenvalues -- 1.48982 1.49666 1.50568 1.51111 1.52064 Alpha virt. eigenvalues -- 1.52695 1.53251 1.53379 1.54812 1.55151 Alpha virt. eigenvalues -- 1.55235 1.56097 1.57112 1.57888 1.58365 Alpha virt. eigenvalues -- 1.58518 1.59433 1.59628 1.60868 1.61911 Alpha virt. eigenvalues -- 1.62229 1.63791 1.64281 1.65074 1.65895 Alpha virt. eigenvalues -- 1.66672 1.66918 1.67091 1.67823 1.68434 Alpha virt. eigenvalues -- 1.70290 1.70492 1.71866 1.72635 1.73392 Alpha virt. eigenvalues -- 1.74262 1.75595 1.76384 1.76731 1.78340 Alpha virt. eigenvalues -- 1.79359 1.80311 1.81562 1.82128 1.83606 Alpha virt. eigenvalues -- 1.84037 1.84164 1.84957 1.86513 1.86889 Alpha virt. eigenvalues -- 1.88166 1.88581 1.89331 1.90495 1.91293 Alpha virt. eigenvalues -- 1.91510 1.91618 1.92952 1.94403 1.95326 Alpha virt. eigenvalues -- 1.95452 1.97078 1.97865 1.98231 1.99324 Alpha virt. eigenvalues -- 1.99436 2.00412 2.02244 2.03013 2.03355 Alpha virt. eigenvalues -- 2.04581 2.05732 2.06656 2.07128 2.07953 Alpha virt. eigenvalues -- 2.10394 2.10496 2.11843 2.12843 2.14061 Alpha virt. eigenvalues -- 2.15092 2.15423 2.16462 2.16769 2.16968 Alpha virt. eigenvalues -- 2.17275 2.17816 2.18313 2.18878 2.19574 Alpha virt. eigenvalues -- 2.19914 2.20533 2.22014 2.23894 2.24441 Alpha virt. eigenvalues -- 2.25329 2.25697 2.26172 2.27835 2.28386 Alpha virt. eigenvalues -- 2.28670 2.29753 2.31066 2.31795 2.32522 Alpha virt. eigenvalues -- 2.33659 2.34472 2.35284 2.36672 2.37360 Alpha virt. eigenvalues -- 2.38284 2.39471 2.40409 2.41052 2.41910 Alpha virt. eigenvalues -- 2.43138 2.45077 2.45924 2.48192 2.49236 Alpha virt. eigenvalues -- 2.49732 2.51444 2.51863 2.53358 2.54444 Alpha virt. eigenvalues -- 2.54772 2.56616 2.57909 2.59223 2.59618 Alpha virt. eigenvalues -- 2.60611 2.62096 2.63395 2.63910 2.64951 Alpha virt. eigenvalues -- 2.66039 2.66629 2.67338 2.67778 2.68426 Alpha virt. eigenvalues -- 2.69110 2.70163 2.70823 2.71840 2.72278 Alpha virt. eigenvalues -- 2.72996 2.73547 2.74240 2.75016 2.75191 Alpha virt. eigenvalues -- 2.76090 2.76192 2.76815 2.77069 2.77984 Alpha virt. eigenvalues -- 2.78741 2.78873 2.80031 2.80566 2.81191 Alpha virt. eigenvalues -- 2.81970 2.82704 2.83303 2.83526 2.84447 Alpha virt. eigenvalues -- 2.84970 2.85364 2.85940 2.86353 2.86598 Alpha virt. eigenvalues -- 2.87706 2.88110 2.89147 2.89339 2.90786 Alpha virt. eigenvalues -- 2.91419 2.91988 2.93117 2.93923 2.94417 Alpha virt. eigenvalues -- 2.95351 2.95689 2.96356 2.97041 2.97632 Alpha virt. eigenvalues -- 2.97947 2.98323 2.99011 2.99881 3.00423 Alpha virt. eigenvalues -- 3.01186 3.01417 3.02002 3.02680 3.03219 Alpha virt. eigenvalues -- 3.03560 3.03860 3.04038 3.04612 3.05284 Alpha virt. eigenvalues -- 3.05897 3.06589 3.07049 3.07505 3.07895 Alpha virt. eigenvalues -- 3.08523 3.08780 3.10219 3.11516 3.11964 Alpha virt. eigenvalues -- 3.12110 3.13076 3.13139 3.13615 3.14348 Alpha virt. eigenvalues -- 3.14498 3.15246 3.15755 3.16394 3.17123 Alpha virt. eigenvalues -- 3.17813 3.18711 3.18961 3.19621 3.20181 Alpha virt. eigenvalues -- 3.20735 3.21230 3.21820 3.22204 3.22588 Alpha virt. eigenvalues -- 3.23520 3.24409 3.25185 3.25802 3.26329 Alpha virt. eigenvalues -- 3.26769 3.27117 3.27766 3.28474 3.28732 Alpha virt. eigenvalues -- 3.29287 3.29869 3.30445 3.31288 3.31509 Alpha virt. eigenvalues -- 3.32113 3.33419 3.33916 3.34444 3.34779 Alpha virt. eigenvalues -- 3.35797 3.36337 3.37120 3.37744 3.38089 Alpha virt. eigenvalues -- 3.38648 3.38917 3.39630 3.40456 3.41856 Alpha virt. eigenvalues -- 3.41982 3.42265 3.43655 3.44175 3.44523 Alpha virt. eigenvalues -- 3.44927 3.45786 3.46276 3.46839 3.47213 Alpha virt. eigenvalues -- 3.47996 3.48810 3.49502 3.49597 3.50197 Alpha virt. eigenvalues -- 3.51070 3.51348 3.52070 3.52823 3.53378 Alpha virt. eigenvalues -- 3.54504 3.55361 3.56103 3.56310 3.56926 Alpha virt. eigenvalues -- 3.58173 3.58308 3.59195 3.60147 3.60542 Alpha virt. eigenvalues -- 3.61529 3.62531 3.62954 3.63722 3.64333 Alpha virt. eigenvalues -- 3.65259 3.66502 3.67005 3.67112 3.68194 Alpha virt. eigenvalues -- 3.68960 3.69423 3.70293 3.70855 3.71549 Alpha virt. eigenvalues -- 3.72613 3.73238 3.73919 3.74341 3.74976 Alpha virt. eigenvalues -- 3.76077 3.76515 3.77076 3.77710 3.78861 Alpha virt. eigenvalues -- 3.79151 3.80280 3.80466 3.80577 3.81200 Alpha virt. eigenvalues -- 3.81516 3.83069 3.83694 3.84180 3.84474 Alpha virt. eigenvalues -- 3.84973 3.85163 3.85829 3.87235 3.87989 Alpha virt. eigenvalues -- 3.88247 3.88323 3.89308 3.89980 3.91004 Alpha virt. eigenvalues -- 3.91396 3.91867 3.93416 3.93876 3.94632 Alpha virt. eigenvalues -- 3.94875 3.96018 3.96289 3.97167 3.97779 Alpha virt. eigenvalues -- 3.98252 3.98975 3.99594 4.01057 4.02238 Alpha virt. eigenvalues -- 4.03291 4.03785 4.04175 4.05003 4.05362 Alpha virt. eigenvalues -- 4.06333 4.06928 4.07636 4.07967 4.09117 Alpha virt. eigenvalues -- 4.09790 4.10070 4.10896 4.11326 4.11812 Alpha virt. eigenvalues -- 4.12986 4.13812 4.15089 4.15394 4.16396 Alpha virt. eigenvalues -- 4.16965 4.17482 4.18624 4.18982 4.19879 Alpha virt. eigenvalues -- 4.20384 4.21072 4.21115 4.21914 4.22930 Alpha virt. eigenvalues -- 4.23521 4.23641 4.23821 4.24951 4.25702 Alpha virt. eigenvalues -- 4.26207 4.26340 4.27246 4.28201 4.29142 Alpha virt. eigenvalues -- 4.29165 4.30228 4.30897 4.31458 4.32158 Alpha virt. eigenvalues -- 4.32955 4.34401 4.35243 4.35549 4.37015 Alpha virt. eigenvalues -- 4.37281 4.38473 4.39491 4.40519 4.42442 Alpha virt. eigenvalues -- 4.42748 4.43504 4.44915 4.45880 4.47538 Alpha virt. eigenvalues -- 4.49043 4.50060 4.50305 4.51053 4.51841 Alpha virt. eigenvalues -- 4.52332 4.52729 4.53345 4.53946 4.55601 Alpha virt. eigenvalues -- 4.56618 4.57510 4.59244 4.59661 4.61772 Alpha virt. eigenvalues -- 4.62731 4.64072 4.65147 4.66083 4.67153 Alpha virt. eigenvalues -- 4.68080 4.68442 4.69080 4.69297 4.70953 Alpha virt. eigenvalues -- 4.71309 4.71744 4.72384 4.73247 4.73402 Alpha virt. eigenvalues -- 4.74061 4.75828 4.76854 4.77408 4.77617 Alpha virt. eigenvalues -- 4.80221 4.80774 4.81893 4.82175 4.83826 Alpha virt. eigenvalues -- 4.85990 4.86411 4.88743 4.90214 4.90801 Alpha virt. eigenvalues -- 4.92103 4.93313 4.94424 4.95424 4.96083 Alpha virt. eigenvalues -- 4.96203 4.97855 4.98082 4.99770 5.00544 Alpha virt. eigenvalues -- 5.01559 5.02450 5.02996 5.04770 5.06382 Alpha virt. eigenvalues -- 5.07919 5.11142 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0.000114 26 C 0.154785 -0.006196 -0.025928 0.000934 0.006621 0.000583 27 C 0.280257 0.435671 0.003735 0.000235 0.031048 -0.000010 28 H 0.012092 -0.006540 0.000024 -0.000420 0.004926 0.000003 29 C 0.165534 0.016889 0.433594 -0.000220 0.000353 0.000001 30 H 0.001016 0.000058 -0.002573 0.000149 0.000143 0.000152 31 C 4.914062 -0.068334 -0.038874 0.000051 -0.006673 0.000006 32 H -0.068334 0.486135 -0.000011 0.000006 0.000704 0.000000 33 H -0.038874 -0.000011 0.471694 -0.000003 0.000006 -0.000001 34 H 0.000051 0.000006 -0.000003 0.391184 0.091399 0.000084 35 Cl -0.006673 0.000704 0.000006 0.091399 17.750251 0.000003 36 H 0.000006 0.000000 -0.000001 0.000084 0.000003 0.608319 37 O 0.403617 0.010579 -0.007938 -0.000000 -0.000025 0.000000 38 C -0.057048 -0.000430 0.003502 -0.000000 -0.000022 0.000000 39 H 0.003259 -0.000215 -0.000513 -0.000000 0.000000 0.000000 40 H -0.008809 0.000174 0.001694 0.000000 0.000001 0.000000 41 H -0.007077 0.000118 0.000986 -0.000000 0.000001 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 4 C 0.000000 0.000000 0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000002 -0.000000 -0.000001 0.000001 12 C 0.000090 0.000066 -0.000001 0.000005 -0.000008 13 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H 0.000000 0.000001 0.000000 -0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.001937 0.000873 -0.000074 0.000430 0.000073 25 C 0.001822 -0.000309 0.000106 -0.000512 0.000017 26 C 0.013432 -0.005671 0.000510 -0.002645 -0.001415 27 C -0.050977 0.001642 -0.001064 0.003001 0.001182 28 H -0.000134 0.000022 0.000000 -0.000003 -0.000001 29 C -0.082773 -0.007575 -0.000954 0.004940 0.003589 30 H -0.000075 -0.000096 0.000002 -0.000031 0.000011 31 C 0.403617 -0.057048 0.003259 -0.008809 -0.007077 32 H 0.010579 -0.000430 -0.000215 0.000174 0.000118 33 H -0.007938 0.003502 -0.000513 0.001694 0.000986 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000025 -0.000022 0.000000 0.000001 0.000001 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.819708 0.231882 -0.027279 -0.037137 -0.036649 38 C 0.231882 4.763292 0.404186 0.408783 0.410328 39 H -0.027279 0.404186 0.518437 -0.018975 -0.018683 40 H -0.037137 0.408783 -0.018975 0.543538 -0.032498 41 H -0.036649 0.410328 -0.018683 -0.032498 0.540170 Mulliken charges: 1 1 C -0.191790 2 C -0.035888 3 C 0.176678 4 C -0.196227 5 C -0.135827 6 C -0.182416 7 C 0.180700 8 O -0.352207 9 C 0.026048 10 C -0.184513 11 C 0.052427 12 C 0.106311 13 O -0.380412 14 H 0.143637 15 H 0.108441 16 H 0.148877 17 H 0.106675 18 H 0.102238 19 H 0.100209 20 H 0.085042 21 H 0.144823 22 H 0.084470 23 H 0.181338 24 C 0.005296 25 C -0.069905 26 C -0.153242 27 C -0.188503 28 H 0.146725 29 C -0.153926 30 H 0.158762 31 C 0.309201 32 H 0.151301 33 H 0.153010 34 H 0.235092 35 Cl -0.818382 36 H 0.106407 37 O -0.236202 38 C -0.153427 39 H 0.141259 40 H 0.138046 41 H 0.139856 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048154 2 C -0.035888 3 C 0.176678 4 C -0.087786 5 C 0.013050 6 C -0.037593 7 C 0.287107 8 O -0.352207 9 C 0.210727 10 C 0.024400 11 C 0.137469 12 C 0.287649 13 O -0.145320 24 C 0.005296 25 C 0.076820 26 C 0.005520 27 C -0.037202 29 C -0.000916 31 C 0.309201 35 Cl -0.818382 37 O -0.236202 38 C 0.265733 Electronic spatial extent (au): = 8736.2137 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.1626 Y= 16.0258 Z= 2.5652 Tot= 17.7400 Quadrupole moment (field-independent basis, Debye-Ang): XX= -96.3353 YY= -172.3130 ZZ= -134.2662 XY= -14.7179 XZ= 9.4127 YZ= -13.7249 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 37.9695 YY= -38.0082 ZZ= 0.0387 XY= -14.7179 XZ= 9.4127 YZ= -13.7249 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -343.8706 YYY= 386.3498 ZZZ= 19.7275 XYY= 49.5123 XXY= 74.2367 XXZ= -14.4047 XZZ= -25.9395 YZZ= 70.7421 YYZ= 43.4955 XYZ= 14.9835 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6094.0310 YYYY= -3799.6599 ZZZZ= -563.0162 XXXY= -153.5646 XXXZ= 398.1410 YYYX= -158.6490 YYYZ= -132.8251 ZZZX= -21.3101 ZZZY= -27.2443 XXYY= -1852.1796 XXZZ= -1391.2399 YYZZ= -654.8032 XXYZ= -55.9203 YYXZ= 3.3033 ZZXY= 24.7914 N-N= 1.903941100548D+03 E-N=-7.053534087897D+03 KE= 1.378341891099D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 591.792 24.129 365.336 22.585 -30.251 286.477 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53937 LenP2D= 109321. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054917 0.000024765 0.000028222 2 6 -0.000004360 0.000007848 -0.000015232 3 6 -0.000000904 -0.000012578 -0.000014897 4 6 0.000001862 0.000015131 0.000032945 5 6 -0.000045595 0.000033736 0.000074595 6 6 -0.000052177 0.000055874 0.000082563 7 6 -0.000018219 -0.000008342 -0.000078693 8 8 -0.000079929 0.000006497 -0.000166360 9 6 0.000038831 0.000001752 -0.000058623 10 6 0.000084155 -0.000022050 0.000040028 11 6 0.000008973 0.000029969 -0.000009389 12 6 0.000003484 0.000007365 -0.000009873 13 8 0.000030357 -0.000030485 -0.000055579 14 1 -0.000060378 0.000039309 0.000030394 15 1 0.000008529 0.000000169 0.000028145 16 1 -0.000042762 0.000054149 0.000117205 17 1 0.000127785 -0.000044241 0.000125320 18 1 0.000150976 -0.000056266 -0.000051006 19 1 0.000074187 -0.000046458 -0.000099772 20 1 -0.000004077 0.000062028 0.000042641 21 1 -0.000085005 0.000068187 0.000119732 22 1 -0.000030469 0.000003831 0.000026453 23 1 -0.000000001 -0.000011317 -0.000044054 24 6 -0.000008547 0.000007803 -0.000007949 25 6 0.000019287 -0.000028852 -0.000043508 26 6 -0.000006594 0.000043023 0.000025700 27 6 0.000010527 -0.000047314 -0.000042542 28 1 0.000020367 -0.000054221 -0.000071987 29 6 -0.000018850 0.000027185 0.000031167 30 1 -0.000028005 0.000073001 0.000058908 31 6 0.000010384 -0.000013318 -0.000009628 32 1 0.000031437 -0.000076773 -0.000074051 33 1 -0.000017596 0.000055759 0.000059526 34 1 0.000020081 -0.000026456 -0.000064527 35 17 0.000013683 -0.000030908 -0.000064065 36 1 -0.000079570 -0.000071303 -0.000020786 37 8 0.000009604 -0.000026099 -0.000020237 38 6 -0.000005791 -0.000001047 0.000011632 39 1 0.000008834 -0.000033798 0.000001163 40 1 -0.000023013 -0.000025603 0.000068811 41 1 -0.000006587 0.000050048 0.000017608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166360 RMS 0.000050504 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 40 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 2.79742 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.152574 -0.369657 0.337496 2 6 0 2.913000 -0.318586 -0.291614 3 6 0 2.208003 -1.513163 -0.485474 4 6 0 2.727357 -2.729758 -0.049188 5 6 0 3.971638 -2.758507 0.567336 6 6 0 4.686349 -1.581523 0.763526 7 6 0 2.327333 0.960359 -0.829720 8 8 0 3.148306 2.064544 -0.460892 9 6 0 2.329423 3.188986 -0.158433 10 6 0 1.088997 2.596686 0.492050 11 6 0 0.860586 1.342171 -0.393751 12 6 0 0.097146 0.343946 0.355832 13 8 0 0.995368 -1.404097 -1.084855 14 1 0 4.697923 0.549870 0.486705 15 1 0 2.152076 -3.632406 -0.198597 16 1 0 4.381055 -3.704747 0.894868 17 1 0 0.225616 3.257029 0.477030 18 1 0 1.299808 2.312176 1.522540 19 1 0 2.892761 3.847328 0.499219 20 1 0 0.321212 1.651217 -1.284274 21 1 0 5.655007 -1.605695 1.243201 22 1 0 2.066622 3.732638 -1.072177 23 1 0 0.640948 -0.185074 1.129668 24 6 0 -1.274765 0.149766 0.323373 25 6 0 -1.867082 -0.726654 1.279258 26 6 0 -2.125987 0.775709 -0.627380 27 6 0 -3.213634 -0.935773 1.304102 28 1 0 -1.228075 -1.221943 1.995987 29 6 0 -3.474748 0.553903 -0.624828 30 1 0 -1.706954 1.430919 -1.375474 31 6 0 -4.036315 -0.303310 0.348200 32 1 0 -3.673994 -1.590108 2.029257 33 1 0 -4.099235 1.030652 -1.362281 34 1 0 0.427786 -2.222740 -0.945734 35 17 0 -0.812708 -3.697429 -0.623700 36 1 0 2.296474 0.885288 -1.921962 37 8 0 -5.328366 -0.574325 0.431943 38 6 0 -6.250946 0.003425 -0.509096 39 1 0 -7.226517 -0.369357 -0.219115 40 1 0 -6.231668 1.089730 -0.442699 41 1 0 -6.012375 -0.321494 -1.520347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391019 0.000000 3 C 2.401300 1.400577 0.000000 4 C 2.784035 2.430429 1.392902 0.000000 5 C 2.406693 2.794946 2.402019 1.388943 0.000000 6 C 1.391056 2.419318 2.776125 2.411763 1.390897 7 C 2.542212 1.506076 2.500212 3.792916 4.299473 8 O 2.751601 2.400694 3.699292 4.830324 4.999694 9 C 4.029114 3.558280 4.715072 5.933111 6.212590 10 C 4.267151 3.527027 4.370193 5.598943 6.082218 11 C 3.781834 2.642149 3.158620 4.492679 5.236210 12 C 4.117774 2.964315 2.934684 4.065674 4.968061 13 O 3.614014 2.341981 1.357070 2.414491 3.663652 14 H 1.079443 2.132122 3.376527 3.863453 3.388118 15 H 3.864573 3.401333 2.139303 1.080761 2.158972 16 H 3.389055 3.876727 3.380907 2.139290 1.081790 17 H 5.347272 4.538487 5.254618 6.509780 7.087137 18 H 4.090823 3.579728 4.414766 5.470770 5.810587 19 H 4.404116 4.240361 5.493030 6.601982 6.693704 20 H 4.625300 3.403360 3.769796 5.148583 6.016621 21 H 2.146019 3.395719 3.857293 3.391891 2.149302 22 H 4.813232 4.211657 5.280402 6.576142 6.960751 23 H 3.604597 2.683297 2.613076 3.495457 4.246442 24 C 5.452157 4.258514 3.943253 4.944436 6.003525 25 C 6.103329 5.048102 4.509900 5.185177 6.223014 26 C 6.454702 5.167360 4.903320 6.014778 7.148361 27 C 7.450895 6.361043 5.738476 6.351783 7.449383 28 H 5.694591 4.816395 4.248422 4.701242 5.607056 29 C 7.743067 6.455664 6.048624 7.041300 8.236624 30 H 6.364779 5.057617 4.978616 6.223615 7.319303 31 C 8.189165 6.978722 6.414847 7.196723 8.378742 32 H 8.099798 7.098711 6.397475 6.826128 7.871344 33 H 8.540636 7.220679 6.857189 7.903623 9.122507 34 H 4.353693 3.198431 1.970917 2.519700 3.890413 35 Cl 6.054089 5.040611 3.730257 3.714634 5.018974 36 H 3.182004 2.118361 2.797123 4.094082 4.720172 37 O 9.483619 8.277019 7.649832 8.352966 9.554007 38 C 10.444574 9.172180 8.593859 9.396367 10.643692 39 H 11.392697 10.139903 9.507335 10.231323 11.477161 40 H 10.515274 9.253708 8.832040 9.747177 10.951554 41 H 10.333445 9.009556 8.370523 9.184059 10.487037 6 7 8 9 10 6 C 0.000000 7 C 3.816354 0.000000 8 O 4.142291 1.424520 0.000000 9 C 5.400265 2.327532 1.423524 0.000000 10 C 5.520151 2.440926 2.330671 1.520725 0.000000 11 C 4.952145 1.577085 2.399999 2.371409 1.552618 12 C 4.993439 2.599853 3.596814 3.652640 2.465189 13 O 4.131747 2.725780 4.129884 4.871793 4.301355 14 H 2.149325 2.742475 2.365056 3.604293 4.148955 15 H 3.399169 4.639238 5.789345 6.823815 6.356785 16 H 2.149078 5.381003 6.053302 7.269263 7.120952 17 H 6.587246 3.376316 3.292999 2.198738 1.087063 18 H 5.215904 2.901094 2.722548 2.157445 1.089632 19 H 5.723568 3.228061 2.040940 1.087782 2.194931 20 H 5.805042 2.169890 2.973425 2.768603 2.153771 21 H 1.081189 4.685622 4.760056 6.001087 6.250814 22 H 6.202668 2.795047 2.079964 1.095241 2.166321 23 H 4.295276 2.827563 3.725252 3.986781 2.888856 24 C 6.223021 3.868048 4.883135 4.739110 3.406352 25 C 6.629045 4.988679 5.997752 5.916911 4.516933 26 C 7.341600 4.461737 5.432033 5.088663 3.860725 27 C 7.944744 6.233044 7.251992 7.062444 5.625862 28 H 6.052162 5.038649 5.999163 6.062475 4.713021 29 C 8.549333 5.819909 6.795128 6.391368 5.123295 30 H 7.384067 4.098139 4.981113 4.567748 3.558651 31 C 8.825599 6.593965 7.607900 7.278421 5.890627 32 H 8.455619 7.120011 8.130259 7.979144 6.525207 33 H 9.408985 6.448980 7.376197 6.887328 5.727892 34 H 4.633367 3.708619 5.100697 5.789891 5.072602 35 Cl 6.053188 5.621146 6.994031 7.583677 6.669127 36 H 4.359875 1.095253 2.061793 2.901404 3.195987 37 O 10.070696 7.909284 8.922710 8.552940 7.158314 38 C 11.124570 8.637441 9.622706 9.159339 7.848697 39 H 12.014630 9.665249 10.659235 10.197131 8.857254 40 H 11.304586 8.568723 9.430509 8.819294 7.532383 41 H 11.012104 8.465863 9.525424 9.152260 7.936939 11 12 13 14 15 11 C 0.000000 12 C 1.463273 0.000000 13 O 2.835098 2.436809 0.000000 14 H 4.015981 4.607242 4.471766 0.000000 15 H 5.143195 4.510156 2.662478 4.943926 0.000000 16 H 6.286941 5.918982 4.546996 4.285879 2.483797 17 H 2.197300 2.918432 4.975751 5.227842 7.185544 18 H 2.192259 2.584866 4.549932 3.965585 6.247139 19 H 3.347079 4.484384 5.804037 3.759255 7.548641 20 H 1.086031 2.109291 3.135155 4.848188 5.696265 21 H 5.861399 5.956370 5.212746 2.476844 4.296145 22 H 2.762086 4.171484 5.247265 4.414054 7.417165 23 H 2.168300 1.083700 2.552596 4.172839 3.991478 24 C 2.548690 1.385966 3.090486 5.988302 5.130354 25 C 3.810402 2.420143 3.773802 6.734756 5.175045 26 C 3.048783 2.468896 3.834540 6.917943 6.157692 27 C 4.966991 3.673984 4.862319 8.091230 6.190378 28 H 4.080200 2.626466 3.803743 6.366686 4.695951 29 C 4.412469 3.710015 4.901768 8.247913 7.026238 30 H 2.750257 2.726483 3.927381 6.728031 6.474135 31 C 5.218978 4.183838 5.346327 8.776902 7.048266 32 H 5.918753 4.556579 5.615625 8.777697 6.563339 33 H 5.063093 4.586185 5.653313 9.002215 7.885250 34 H 3.633262 2.896770 1.005824 5.288980 2.349159 35 Cl 5.315106 4.256763 2.956548 7.045537 2.995811 36 H 2.146147 3.212233 2.763134 3.417768 4.837396 37 O 6.531297 5.503198 6.555823 10.089265 8.105952 38 C 7.237363 6.415787 7.404166 11.007631 9.161138 39 H 8.268075 7.380746 8.331842 11.980627 9.930052 40 H 7.096913 6.422439 7.672130 10.982312 9.625244 41 H 7.160627 6.425660 7.104234 10.931514 8.908839 16 17 18 19 20 16 H 0.000000 17 H 8.118410 0.000000 18 H 6.789066 1.771928 0.000000 19 H 7.707489 2.731777 2.437493 0.000000 20 H 7.065220 2.385364 3.045114 3.823167 0.000000 21 H 2.479981 7.328805 5.864768 6.157838 6.741288 22 H 8.033714 2.452662 3.055859 1.779029 2.724657 23 H 5.141170 3.527961 2.612413 4.661372 3.049805 24 C 6.868201 3.453959 3.569657 5.574150 2.717725 25 C 6.932244 4.570852 4.395779 6.647245 4.124875 26 C 8.045702 3.592590 4.326542 5.990984 2.680822 27 C 8.094071 5.485625 5.564895 7.798330 5.087961 28 H 6.232103 4.947892 4.370852 6.702172 4.627682 29 C 9.064173 4.713139 5.522600 7.256397 4.006031 30 H 8.282112 3.240567 4.267988 5.523665 2.042133 31 C 9.095094 5.554877 6.057562 8.078532 5.047097 32 H 8.404900 6.411794 6.342184 8.661928 6.119424 33 H 9.971662 5.200399 6.254132 7.764460 4.464475 34 H 4.605703 5.665069 5.236246 6.708928 3.890181 35 Cl 5.411217 7.117177 6.721936 8.480259 5.507281 36 H 5.774810 3.958380 3.859268 3.871867 2.212454 37 O 10.212086 6.747445 7.311223 9.335012 6.310005 38 C 11.347295 7.314659 8.153022 9.969937 6.819778 39 H 12.128542 8.316825 9.106164 10.986183 7.885779 40 H 11.722029 6.873107 7.879065 9.578452 6.630517 41 H 11.193884 7.463771 8.346461 10.037886 6.637894 21 22 23 24 25 21 H 0.000000 22 H 6.836321 0.000000 23 H 5.212661 4.714779 0.000000 24 C 7.207598 5.094055 2.105276 0.000000 25 C 7.573363 6.394416 2.570195 1.425716 0.000000 26 C 8.349493 5.149684 3.415590 1.421378 2.441187 27 C 8.894115 7.437867 3.930875 2.428876 1.362920 28 H 6.934750 6.694515 2.306264 2.163655 1.080436 29 C 9.565868 6.404004 4.534678 2.429473 2.801778 30 H 8.383135 4.430550 3.794709 2.171226 3.424670 31 C 9.819315 7.453334 4.743571 2.798580 2.398262 32 H 9.362071 8.420522 4.626241 3.419576 2.138453 33 H 10.434754 6.738151 5.491551 3.405146 3.879221 34 H 5.700528 6.178050 2.916302 3.184039 3.529204 35 Cl 7.049255 7.981076 4.186174 3.988904 3.682180 36 H 5.244330 2.980330 3.633027 4.282087 5.493757 37 O 11.061480 8.688967 6.022545 4.119195 3.566740 38 C 12.141314 9.132690 7.086556 5.047454 4.790562 39 H 13.023078 10.193945 7.984372 5.998928 5.576408 40 H 12.304495 8.731713 7.164518 5.103065 5.031301 41 H 12.058779 9.050250 7.162953 5.105520 5.018505 26 27 28 29 30 26 C 0.000000 27 C 2.800495 0.000000 28 H 3.417443 2.122037 0.000000 29 C 1.366880 2.451141 3.881990 0.000000 30 H 1.079136 3.879619 4.316683 2.111332 0.000000 31 C 2.401122 1.410873 3.383090 1.413137 3.377059 32 H 3.879580 1.079785 2.473696 3.417697 4.958634 33 H 2.121033 3.429390 4.959406 1.077548 2.425571 34 H 3.951431 4.469674 3.520964 4.800261 4.253354 35 Cl 4.661940 4.136134 3.628128 5.016003 5.259733 36 H 4.609351 6.639657 5.675666 5.924473 4.077229 37 O 3.633178 2.315901 4.435993 2.413620 4.516900 38 C 4.198297 3.659924 5.745102 2.832612 4.841096 39 H 5.243402 4.329463 6.450961 3.884943 5.919776 40 H 4.121811 4.032680 6.027185 2.814407 4.632442 41 H 4.135850 4.023407 6.005409 2.829810 4.650655 31 32 33 34 35 31 C 0.000000 32 H 2.147808 0.000000 33 H 2.170059 4.307174 0.000000 34 H 5.028586 5.106407 5.590348 0.000000 35 Cl 4.780823 4.434629 5.805300 1.953775 0.000000 36 H 6.831589 7.575368 6.421796 3.755643 5.688039 37 O 1.322822 2.513996 2.702952 6.143985 5.591004 38 C 2.394501 3.952628 2.532386 7.053504 6.579049 39 H 3.240926 4.377880 3.612028 7.908942 7.237175 40 H 2.717656 4.453515 2.323013 7.454785 7.232895 41 H 2.719672 4.435888 2.348061 6.739480 6.263980 36 37 38 39 40 36 H 0.000000 37 O 8.112306 0.000000 38 C 8.708171 1.438924 0.000000 39 H 9.755059 2.017143 1.083880 0.000000 40 H 8.657899 2.085673 1.088503 1.780070 0.000000 41 H 8.405628 2.084041 1.088631 1.780348 1.789126 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3967645 0.1590046 0.1218657 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1903.9385327495 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1903.8473733711 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53934 LenP2D= 109317. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.10D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000055 -0.000564 -0.002838 Rot= 1.000000 0.000103 0.000010 -0.000067 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26730675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 2956. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2435 1046. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 2956. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2982 741. Error on total polarization charges = 0.01954 SCF Done: E(RB3LYP) = -1383.68611603 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.64725960D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41785 -19.20436 -19.15396 -19.14378 -10.29032 Alpha occ. eigenvalues -- -10.25914 -10.24731 -10.24033 -10.23810 -10.22807 Alpha occ. eigenvalues -- -10.22317 -10.21947 -10.21721 -10.21243 -10.20833 Alpha occ. eigenvalues -- -10.20260 -10.19508 -10.18551 -10.17868 -10.17764 Alpha occ. eigenvalues -- -10.17392 -10.17184 -9.35067 -7.10702 -7.10627 Alpha occ. eigenvalues -- -7.10621 -1.11675 -1.06164 -1.05678 -0.90374 Alpha occ. eigenvalues -- -0.86198 -0.85088 -0.80066 -0.79480 -0.78945 Alpha occ. eigenvalues -- -0.75187 -0.74436 -0.72874 -0.71028 -0.68934 Alpha occ. eigenvalues -- -0.65572 -0.63980 -0.62838 -0.61135 -0.60847 Alpha occ. eigenvalues -- -0.57786 -0.56939 -0.54758 -0.54323 -0.52634 Alpha occ. eigenvalues -- -0.50892 -0.50161 -0.49707 -0.49388 -0.47854 Alpha occ. eigenvalues -- -0.47327 -0.46502 -0.45953 -0.44926 -0.44278 Alpha occ. eigenvalues -- -0.43393 -0.43288 -0.42220 -0.41959 -0.41522 Alpha occ. eigenvalues -- -0.40404 -0.39418 -0.38752 -0.37954 -0.37144 Alpha occ. eigenvalues -- -0.36756 -0.36200 -0.35624 -0.34753 -0.34249 Alpha occ. eigenvalues -- -0.33699 -0.29983 -0.28310 -0.27568 -0.25964 Alpha occ. eigenvalues -- -0.25640 -0.25074 -0.24970 -0.23252 Alpha virt. eigenvalues -- -0.13078 -0.04183 -0.01926 -0.00660 -0.00196 Alpha virt. eigenvalues -- 0.03008 0.04178 0.04536 0.05193 0.05857 Alpha virt. eigenvalues -- 0.06332 0.07204 0.07496 0.08634 0.09029 Alpha virt. eigenvalues -- 0.09238 0.09655 0.09827 0.10490 0.11031 Alpha virt. eigenvalues -- 0.11500 0.11923 0.12139 0.12384 0.12703 Alpha virt. eigenvalues -- 0.13560 0.13773 0.14274 0.14505 0.15269 Alpha virt. eigenvalues -- 0.15755 0.16591 0.17305 0.17604 0.18347 Alpha virt. eigenvalues -- 0.18876 0.19422 0.19584 0.19912 0.20506 Alpha virt. eigenvalues -- 0.21072 0.21390 0.21901 0.21989 0.22366 Alpha virt. eigenvalues -- 0.22870 0.23067 0.23721 0.24285 0.24575 Alpha virt. eigenvalues -- 0.25068 0.25464 0.25686 0.26940 0.27313 Alpha virt. eigenvalues -- 0.27923 0.28074 0.28814 0.29029 0.29951 Alpha virt. eigenvalues -- 0.30289 0.31031 0.31237 0.31651 0.32024 Alpha virt. eigenvalues -- 0.32484 0.33011 0.33438 0.33605 0.33771 Alpha virt. eigenvalues -- 0.34842 0.35178 0.35535 0.36140 0.36253 Alpha virt. eigenvalues -- 0.36745 0.37143 0.37349 0.37796 0.37917 Alpha virt. eigenvalues -- 0.38360 0.38773 0.39104 0.39686 0.39791 Alpha virt. eigenvalues -- 0.40464 0.40743 0.40954 0.41498 0.41818 Alpha virt. eigenvalues -- 0.42076 0.42298 0.42470 0.43283 0.43434 Alpha virt. eigenvalues -- 0.43637 0.43930 0.44209 0.44442 0.44720 Alpha virt. eigenvalues -- 0.45370 0.45797 0.46013 0.46401 0.46614 Alpha virt. eigenvalues -- 0.46815 0.47639 0.48410 0.48771 0.49090 Alpha virt. eigenvalues -- 0.49546 0.50057 0.50373 0.50544 0.51144 Alpha virt. eigenvalues -- 0.51676 0.51813 0.52404 0.53097 0.53410 Alpha virt. eigenvalues -- 0.54095 0.54541 0.56418 0.57310 0.58118 Alpha virt. eigenvalues -- 0.58633 0.58667 0.59501 0.60014 0.60716 Alpha virt. eigenvalues -- 0.61158 0.61523 0.61536 0.62325 0.63120 Alpha virt. eigenvalues -- 0.63528 0.63798 0.65071 0.65386 0.66011 Alpha virt. eigenvalues -- 0.66648 0.66829 0.67198 0.67617 0.68213 Alpha virt. eigenvalues -- 0.68637 0.69102 0.70083 0.70405 0.71481 Alpha virt. eigenvalues -- 0.71809 0.72324 0.72553 0.73356 0.74069 Alpha virt. eigenvalues -- 0.74402 0.75598 0.75811 0.76105 0.77113 Alpha virt. eigenvalues -- 0.77514 0.78322 0.78536 0.79315 0.79703 Alpha virt. eigenvalues -- 0.80761 0.81248 0.81887 0.82515 0.82646 Alpha virt. eigenvalues -- 0.83438 0.84021 0.84859 0.85123 0.85601 Alpha virt. eigenvalues -- 0.86526 0.87016 0.87825 0.88477 0.88789 Alpha virt. eigenvalues -- 0.89169 0.90589 0.91288 0.91579 0.92250 Alpha virt. eigenvalues -- 0.93076 0.93650 0.94170 0.94799 0.94901 Alpha virt. eigenvalues -- 0.95490 0.96175 0.96667 0.97211 0.97435 Alpha virt. eigenvalues -- 0.98005 0.98625 0.99049 0.99648 1.00343 Alpha virt. eigenvalues -- 1.00687 1.01685 1.01899 1.02362 1.02839 Alpha virt. eigenvalues -- 1.04216 1.04805 1.04892 1.05038 1.05623 Alpha virt. eigenvalues -- 1.06547 1.07078 1.07616 1.08666 1.09267 Alpha virt. eigenvalues -- 1.10121 1.10507 1.12058 1.12571 1.12876 Alpha virt. eigenvalues -- 1.13722 1.14020 1.15170 1.15283 1.16421 Alpha virt. eigenvalues -- 1.17144 1.17827 1.18136 1.18255 1.19379 Alpha virt. eigenvalues -- 1.20968 1.21173 1.21500 1.21819 1.22187 Alpha virt. eigenvalues -- 1.23281 1.23774 1.23953 1.24681 1.24771 Alpha virt. eigenvalues -- 1.25863 1.26785 1.27411 1.28689 1.29255 Alpha virt. eigenvalues -- 1.29869 1.30076 1.30342 1.31114 1.31680 Alpha virt. eigenvalues -- 1.32146 1.33069 1.33420 1.34038 1.34341 Alpha virt. eigenvalues -- 1.35034 1.35331 1.35926 1.36433 1.37175 Alpha virt. eigenvalues -- 1.37653 1.38291 1.38580 1.39668 1.39913 Alpha virt. eigenvalues -- 1.40358 1.41036 1.41607 1.41736 1.42299 Alpha virt. eigenvalues -- 1.43390 1.43697 1.44988 1.45286 1.45811 Alpha virt. eigenvalues -- 1.47055 1.47635 1.47714 1.47941 1.48525 Alpha virt. eigenvalues -- 1.48961 1.49637 1.50540 1.51118 1.52098 Alpha virt. eigenvalues -- 1.52671 1.53259 1.53387 1.54814 1.55138 Alpha virt. eigenvalues -- 1.55224 1.56083 1.57097 1.57915 1.58349 Alpha virt. eigenvalues -- 1.58527 1.59459 1.59637 1.60904 1.61907 Alpha virt. eigenvalues -- 1.62226 1.63805 1.64279 1.65106 1.65879 Alpha virt. eigenvalues -- 1.66661 1.66901 1.67062 1.67872 1.68403 Alpha virt. eigenvalues -- 1.70275 1.70505 1.71986 1.72670 1.73401 Alpha virt. eigenvalues -- 1.74262 1.75586 1.76438 1.76781 1.78350 Alpha virt. eigenvalues -- 1.79355 1.80342 1.81549 1.82128 1.83612 Alpha virt. eigenvalues -- 1.84052 1.84193 1.84930 1.86498 1.86944 Alpha virt. eigenvalues -- 1.88166 1.88548 1.89330 1.90469 1.91273 Alpha virt. eigenvalues -- 1.91482 1.91586 1.92927 1.94420 1.95274 Alpha virt. eigenvalues -- 1.95430 1.97076 1.97833 1.98238 1.99251 Alpha virt. eigenvalues -- 1.99429 2.00399 2.02251 2.03034 2.03393 Alpha virt. eigenvalues -- 2.04628 2.05730 2.06639 2.07092 2.07925 Alpha virt. eigenvalues -- 2.10412 2.10501 2.11860 2.12829 2.14041 Alpha virt. eigenvalues -- 2.15071 2.15396 2.16457 2.16766 2.16968 Alpha virt. eigenvalues -- 2.17260 2.17816 2.18315 2.18853 2.19551 Alpha virt. eigenvalues -- 2.19896 2.20521 2.22008 2.23866 2.24420 Alpha virt. eigenvalues -- 2.25319 2.25690 2.26177 2.27807 2.28392 Alpha virt. eigenvalues -- 2.28686 2.29764 2.31007 2.31823 2.32535 Alpha virt. eigenvalues -- 2.33667 2.34476 2.35243 2.36675 2.37345 Alpha virt. eigenvalues -- 2.38252 2.39468 2.40411 2.41024 2.41878 Alpha virt. eigenvalues -- 2.43114 2.45092 2.45930 2.48196 2.49220 Alpha virt. eigenvalues -- 2.49753 2.51407 2.51889 2.53371 2.54447 Alpha virt. eigenvalues -- 2.54773 2.56595 2.57886 2.59204 2.59595 Alpha virt. eigenvalues -- 2.60572 2.62152 2.63418 2.63883 2.64993 Alpha virt. eigenvalues -- 2.66017 2.66589 2.67310 2.67769 2.68425 Alpha virt. eigenvalues -- 2.69126 2.70164 2.70810 2.71824 2.72274 Alpha virt. eigenvalues -- 2.72994 2.73566 2.74216 2.75042 2.75190 Alpha virt. eigenvalues -- 2.76083 2.76168 2.76818 2.77047 2.77974 Alpha virt. eigenvalues -- 2.78713 2.78872 2.80068 2.80583 2.81243 Alpha virt. eigenvalues -- 2.81995 2.82715 2.83278 2.83543 2.84453 Alpha virt. eigenvalues -- 2.84978 2.85366 2.85971 2.86329 2.86613 Alpha virt. eigenvalues -- 2.87693 2.88117 2.89212 2.89302 2.90778 Alpha virt. eigenvalues -- 2.91454 2.91967 2.93092 2.93893 2.94374 Alpha virt. eigenvalues -- 2.95361 2.95707 2.96342 2.97016 2.97656 Alpha virt. eigenvalues -- 2.97938 2.98332 2.99046 2.99879 3.00447 Alpha virt. eigenvalues -- 3.01155 3.01417 3.02006 3.02659 3.03221 Alpha virt. eigenvalues -- 3.03559 3.03855 3.04016 3.04586 3.05288 Alpha virt. eigenvalues -- 3.05895 3.06570 3.07077 3.07471 3.07912 Alpha virt. eigenvalues -- 3.08518 3.08784 3.10189 3.11506 3.11975 Alpha virt. eigenvalues -- 3.12087 3.13074 3.13141 3.13585 3.14346 Alpha virt. eigenvalues -- 3.14503 3.15236 3.15755 3.16388 3.17129 Alpha virt. eigenvalues -- 3.17777 3.18675 3.18937 3.19646 3.20163 Alpha virt. eigenvalues -- 3.20772 3.21207 3.21796 3.22174 3.22585 Alpha virt. eigenvalues -- 3.23562 3.24402 3.25170 3.25832 3.26336 Alpha virt. eigenvalues -- 3.26795 3.27112 3.27727 3.28475 3.28718 Alpha virt. eigenvalues -- 3.29285 3.29870 3.30451 3.31333 3.31486 Alpha virt. eigenvalues -- 3.32109 3.33407 3.33897 3.34452 3.34768 Alpha virt. eigenvalues -- 3.35749 3.36312 3.37097 3.37770 3.38067 Alpha virt. eigenvalues -- 3.38669 3.38951 3.39618 3.40466 3.41902 Alpha virt. eigenvalues -- 3.42014 3.42225 3.43674 3.44202 3.44509 Alpha virt. eigenvalues -- 3.44923 3.45784 3.46270 3.46821 3.47212 Alpha virt. eigenvalues -- 3.47977 3.48829 3.49511 3.49604 3.50162 Alpha virt. eigenvalues -- 3.51077 3.51343 3.52035 3.52831 3.53361 Alpha virt. eigenvalues -- 3.54471 3.55322 3.56064 3.56331 3.56925 Alpha virt. eigenvalues -- 3.58192 3.58285 3.59221 3.60157 3.60551 Alpha virt. eigenvalues -- 3.61530 3.62515 3.62932 3.63711 3.64360 Alpha virt. eigenvalues -- 3.65217 3.66495 3.67014 3.67099 3.68169 Alpha virt. eigenvalues -- 3.68985 3.69436 3.70311 3.70930 3.71503 Alpha virt. eigenvalues -- 3.72571 3.73237 3.73922 3.74313 3.74953 Alpha virt. eigenvalues -- 3.76071 3.76478 3.77073 3.77710 3.78857 Alpha virt. eigenvalues -- 3.79137 3.80272 3.80483 3.80568 3.81202 Alpha virt. eigenvalues -- 3.81503 3.83125 3.83676 3.84141 3.84469 Alpha virt. eigenvalues -- 3.84964 3.85181 3.85828 3.87234 3.87980 Alpha virt. eigenvalues -- 3.88256 3.88313 3.89295 3.89970 3.90988 Alpha virt. eigenvalues -- 3.91348 3.91869 3.93398 3.93827 3.94643 Alpha virt. eigenvalues -- 3.94878 3.96033 3.96263 3.97182 3.97799 Alpha virt. eigenvalues -- 3.98238 3.98961 3.99556 4.01090 4.02302 Alpha virt. eigenvalues -- 4.03304 4.03759 4.04203 4.04976 4.05294 Alpha virt. eigenvalues -- 4.06295 4.06916 4.07632 4.07968 4.09126 Alpha virt. eigenvalues -- 4.09776 4.10073 4.10893 4.11355 4.11794 Alpha virt. eigenvalues -- 4.12963 4.13786 4.15089 4.15442 4.16362 Alpha virt. eigenvalues -- 4.16909 4.17459 4.18654 4.18992 4.19870 Alpha virt. eigenvalues -- 4.20369 4.21079 4.21157 4.21915 4.22941 Alpha virt. eigenvalues -- 4.23525 4.23660 4.23814 4.24920 4.25729 Alpha virt. eigenvalues -- 4.26199 4.26344 4.27229 4.28215 4.29091 Alpha virt. eigenvalues -- 4.29123 4.30269 4.30885 4.31448 4.32190 Alpha virt. eigenvalues -- 4.32981 4.34432 4.35213 4.35593 4.36998 Alpha virt. eigenvalues -- 4.37312 4.38432 4.39418 4.40555 4.42422 Alpha virt. eigenvalues -- 4.42739 4.43530 4.44914 4.45840 4.47529 Alpha virt. eigenvalues -- 4.49058 4.50041 4.50307 4.51043 4.51861 Alpha virt. eigenvalues -- 4.52323 4.52719 4.53291 4.53904 4.55587 Alpha virt. eigenvalues -- 4.56643 4.57495 4.59272 4.59630 4.61768 Alpha virt. eigenvalues -- 4.62716 4.64049 4.65149 4.66066 4.67133 Alpha virt. eigenvalues -- 4.68109 4.68441 4.69080 4.69349 4.70946 Alpha virt. eigenvalues -- 4.71287 4.71733 4.72331 4.73230 4.73398 Alpha virt. eigenvalues -- 4.74058 4.75810 4.76863 4.77360 4.77602 Alpha virt. eigenvalues -- 4.80219 4.80782 4.81908 4.82178 4.83872 Alpha virt. eigenvalues -- 4.86059 4.86428 4.88731 4.90204 4.90790 Alpha virt. eigenvalues -- 4.92093 4.93325 4.94411 4.95388 4.96073 Alpha virt. eigenvalues -- 4.96181 4.97840 4.98074 4.99769 5.00524 Alpha virt. eigenvalues -- 5.01555 5.02441 5.02990 5.04743 5.06315 Alpha virt. eigenvalues -- 5.07889 5.11155 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0.000116 26 C 0.153755 -0.006180 -0.025829 0.000926 0.006456 0.000595 27 C 0.281045 0.435663 0.003702 0.000246 0.031081 -0.000011 28 H 0.012088 -0.006542 0.000024 -0.000432 0.005052 0.000003 29 C 0.166522 0.016850 0.433507 -0.000217 0.000358 0.000002 30 H 0.001013 0.000058 -0.002575 0.000147 0.000139 0.000156 31 C 4.912615 -0.068278 -0.038812 0.000046 -0.006652 0.000006 32 H -0.068278 0.486030 -0.000012 0.000006 0.000711 0.000000 33 H -0.038812 -0.000012 0.471605 -0.000003 0.000006 -0.000001 34 H 0.000046 0.000006 -0.000003 0.391382 0.091237 0.000092 35 Cl -0.006652 0.000711 0.000006 0.091237 17.750557 0.000003 36 H 0.000006 0.000000 -0.000001 0.000092 0.000003 0.607712 37 O 0.403664 0.010572 -0.007924 -0.000000 -0.000024 0.000000 38 C -0.057005 -0.000430 0.003506 -0.000000 -0.000021 0.000000 39 H 0.003254 -0.000215 -0.000512 -0.000000 0.000000 0.000000 40 H -0.008790 0.000173 0.001687 0.000000 0.000001 0.000000 41 H -0.007078 0.000118 0.000982 -0.000000 0.000001 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000002 -0.000000 -0.000001 0.000001 12 C 0.000090 0.000067 -0.000001 0.000005 -0.000008 13 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H 0.000000 0.000001 0.000000 -0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.001936 0.000872 -0.000074 0.000429 0.000075 25 C 0.001828 -0.000307 0.000105 -0.000509 0.000015 26 C 0.013408 -0.005675 0.000510 -0.002640 -0.001413 27 C -0.050948 0.001653 -0.001064 0.002988 0.001187 28 H -0.000134 0.000022 0.000000 -0.000003 -0.000001 29 C -0.082679 -0.007553 -0.000952 0.004921 0.003581 30 H -0.000075 -0.000096 0.000002 -0.000031 0.000011 31 C 0.403664 -0.057005 0.003254 -0.008790 -0.007078 32 H 0.010572 -0.000430 -0.000215 0.000173 0.000118 33 H -0.007924 0.003506 -0.000512 0.001687 0.000982 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000024 -0.000021 0.000000 0.000001 0.000001 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.819257 0.231806 -0.027274 -0.037100 -0.036624 38 C 0.231806 4.763346 0.404183 0.408792 0.410311 39 H -0.027274 0.404183 0.518359 -0.018967 -0.018671 40 H -0.037100 0.408792 -0.018967 0.543344 -0.032459 41 H -0.036624 0.410311 -0.018671 -0.032459 0.540048 Mulliken charges: 1 1 C -0.191464 2 C -0.036811 3 C 0.176473 4 C -0.195961 5 C -0.135851 6 C -0.182555 7 C 0.182649 8 O -0.352827 9 C 0.026387 10 C -0.184358 11 C 0.050541 12 C 0.106406 13 O -0.380900 14 H 0.143752 15 H 0.108392 16 H 0.148844 17 H 0.106796 18 H 0.102260 19 H 0.100134 20 H 0.085003 21 H 0.144797 22 H 0.084511 23 H 0.181113 24 C 0.005222 25 C -0.069478 26 C -0.153147 27 C -0.188584 28 H 0.146667 29 C -0.153600 30 H 0.158834 31 C 0.309410 32 H 0.151368 33 H 0.153072 34 H 0.234905 35 Cl -0.818643 36 H 0.106621 37 O -0.235903 38 C -0.153473 39 H 0.141317 40 H 0.138159 41 H 0.139925 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.047712 2 C -0.036811 3 C 0.176473 4 C -0.087569 5 C 0.012993 6 C -0.037758 7 C 0.289270 8 O -0.352827 9 C 0.211031 10 C 0.024698 11 C 0.135544 12 C 0.287519 13 O -0.145995 24 C 0.005222 25 C 0.077189 26 C 0.005687 27 C -0.037217 29 C -0.000528 31 C 0.309410 35 Cl -0.818643 37 O -0.235903 38 C 0.265927 Electronic spatial extent (au): = 8735.7724 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.2112 Y= 16.0510 Z= 2.6201 Tot= 17.7904 Quadrupole moment (field-independent basis, Debye-Ang): XX= -96.2401 YY= -172.4064 ZZ= -134.3498 XY= -14.7003 XZ= 9.4890 YZ= -13.7995 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 38.0920 YY= -38.0743 ZZ= -0.0177 XY= -14.7003 XZ= 9.4890 YZ= -13.7995 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -345.2585 YYY= 387.0419 ZZZ= 20.2505 XYY= 49.3145 XXY= 74.5218 XXZ= -13.6637 XZZ= -25.8379 YZZ= 70.7977 YYZ= 44.1910 XYZ= 15.2138 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6087.5818 YYYY= -3804.3436 ZZZZ= -565.3688 XXXY= -154.3561 XXXZ= 398.4652 YYYX= -160.2582 YYYZ= -134.4572 ZZZX= -21.6405 ZZZY= -27.0498 XXYY= -1851.7693 XXZZ= -1390.8018 YYZZ= -655.7390 XXYZ= -55.3859 YYXZ= 3.2334 ZZXY= 23.5409 N-N= 1.903847373371D+03 E-N=-7.053343003728D+03 KE= 1.378341898005D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 591.832 24.575 365.449 22.814 -30.399 286.481 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53934 LenP2D= 109317. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051791 0.000024093 0.000025741 2 6 -0.000005096 0.000007640 -0.000015815 3 6 -0.000000879 -0.000012994 -0.000013126 4 6 0.000000855 0.000015896 0.000033781 5 6 -0.000043430 0.000033913 0.000073693 6 6 -0.000050337 0.000056593 0.000078600 7 6 -0.000018126 -0.000007903 -0.000077301 8 8 -0.000084894 0.000009183 -0.000163370 9 6 0.000040628 0.000000955 -0.000056547 10 6 0.000082680 -0.000024381 0.000040592 11 6 0.000008666 0.000030063 -0.000009485 12 6 0.000002872 0.000006623 -0.000010068 13 8 0.000028619 -0.000030746 -0.000051905 14 1 -0.000058014 0.000040150 0.000026124 15 1 0.000008196 0.000000602 0.000031488 16 1 -0.000041467 0.000055191 0.000115578 17 1 0.000129078 -0.000046951 0.000123625 18 1 0.000146808 -0.000056756 -0.000053033 19 1 0.000072451 -0.000048846 -0.000096402 20 1 -0.000003399 0.000060338 0.000042922 21 1 -0.000081052 0.000068561 0.000114042 22 1 -0.000027563 0.000002794 0.000032706 23 1 -0.000000656 -0.000012133 -0.000043413 24 6 -0.000008476 0.000007143 -0.000008594 25 6 0.000018393 -0.000028132 -0.000043326 26 6 -0.000006260 0.000041437 0.000024647 27 6 0.000009424 -0.000045686 -0.000042669 28 1 0.000019012 -0.000052667 -0.000071412 29 6 -0.000018550 0.000026408 0.000029658 30 1 -0.000027147 0.000070122 0.000056868 31 6 0.000009827 -0.000012673 -0.000010160 32 1 0.000029924 -0.000074022 -0.000073480 33 1 -0.000016963 0.000054044 0.000057535 34 1 0.000019621 -0.000026860 -0.000060474 35 17 0.000013697 -0.000031693 -0.000061834 36 1 -0.000078031 -0.000069028 -0.000019094 37 8 0.000008603 -0.000024370 -0.000020853 38 6 -0.000005659 0.000000063 0.000010682 39 1 0.000007788 -0.000031220 0.000000838 40 1 -0.000021999 -0.000024274 0.000066207 41 1 -0.000007355 0.000049523 0.000017036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163370 RMS 0.000049574 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 40 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 2.89737 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.148268 -0.366371 0.340299 2 6 0 2.911095 -0.318100 -0.293580 3 6 0 2.207714 -1.513760 -0.487072 4 6 0 2.726601 -2.728817 -0.046021 5 6 0 3.968553 -2.754826 0.575387 6 6 0 4.681453 -1.576729 0.771464 7 6 0 2.324653 0.958610 -0.836144 8 8 0 3.148147 2.064237 -0.477129 9 6 0 2.332291 3.187971 -0.163469 10 6 0 1.096828 2.594184 0.494951 11 6 0 0.860665 1.343600 -0.394141 12 6 0 0.096851 0.344950 0.354316 13 8 0 0.997016 -1.406705 -1.090497 14 1 0 4.692142 0.554084 0.489196 15 1 0 2.152740 -3.632392 -0.195326 16 1 0 4.377541 -3.699872 0.906894 17 1 0 0.233939 3.255329 0.489463 18 1 0 1.315718 2.305170 1.522519 19 1 0 2.901384 3.843551 0.492027 20 1 0 0.319531 1.657806 -1.281805 21 1 0 5.648190 -1.598861 1.255093 22 1 0 2.062361 3.735286 -1.072921 23 1 0 0.641308 -0.186675 1.125886 24 6 0 -1.274797 0.150656 0.322341 25 6 0 -1.865834 -0.730024 1.275299 26 6 0 -2.127299 0.779971 -0.625225 27 6 0 -3.212088 -0.940488 1.300120 28 1 0 -1.225864 -1.227753 1.989463 29 6 0 -3.475819 0.557159 -0.622487 30 1 0 -1.709320 1.438764 -1.370756 31 6 0 -4.035957 -0.304773 0.347314 32 1 0 -3.671417 -1.598316 2.022758 33 1 0 -4.101327 1.036623 -1.357303 34 1 0 0.429765 -2.225436 -0.951702 35 17 0 -0.811282 -3.700681 -0.629853 36 1 0 2.288329 0.877677 -1.927695 37 8 0 -5.327542 -0.577458 0.430671 38 6 0 -6.251498 0.003029 -0.507413 39 1 0 -7.226298 -0.372696 -0.218662 40 1 0 -6.233939 1.089039 -0.436065 41 1 0 -6.012800 -0.316965 -1.520192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390945 0.000000 3 C 2.401415 1.400638 0.000000 4 C 2.784157 2.430408 1.392887 0.000000 5 C 2.406715 2.794809 2.402003 1.388981 0.000000 6 C 1.391099 2.419222 2.776196 2.411853 1.390894 7 C 2.542669 1.506080 2.499628 3.792489 4.299352 8 O 2.752506 2.401128 3.699538 4.830831 5.000423 9 C 4.023046 3.555906 4.714500 5.931075 6.208067 10 C 4.254420 3.520617 4.367338 5.593134 6.071671 11 C 3.777794 2.641140 3.160329 4.493048 5.234123 12 C 4.113411 2.963001 2.935724 4.064960 4.964631 13 O 3.613843 2.341759 1.356972 2.414618 3.663691 14 H 1.079448 2.132035 3.376605 3.863579 3.388199 15 H 3.864701 3.401365 2.139331 1.080766 2.159003 16 H 3.389074 3.876594 3.380884 2.139298 1.081795 17 H 5.334879 4.533179 5.252963 6.504622 7.076489 18 H 4.069166 3.567210 4.406625 5.458199 5.791214 19 H 4.393312 4.235164 5.490045 6.596671 6.684638 20 H 4.624688 3.405436 3.775667 5.153990 6.019622 21 H 2.146077 3.395648 3.857364 3.391957 2.149287 22 H 4.813709 4.213984 5.283638 6.578782 6.962187 23 H 3.598361 2.680315 2.610827 3.490601 4.238987 24 C 5.447685 4.256851 3.943769 4.943505 5.999881 25 C 6.097203 5.044811 4.507104 5.179915 6.215286 26 C 6.452059 5.167316 4.906386 6.017259 7.148123 27 C 7.444844 6.357721 5.735586 6.346514 7.441684 28 H 5.687091 4.811879 4.243169 4.692373 5.595850 29 C 7.739932 6.454992 6.050585 7.042724 8.235461 30 H 6.363769 5.059161 4.984119 6.229049 7.322015 31 C 8.184460 6.976565 6.414147 7.194644 8.374185 32 H 8.092949 7.094634 6.393010 6.818542 7.861396 33 H 8.538504 7.220861 6.860448 7.906870 9.123230 34 H 4.353464 3.198133 1.970651 2.519744 3.890409 35 Cl 6.054416 5.040935 3.730596 3.715104 5.019369 36 H 3.186036 2.118502 2.793002 4.091403 4.720556 37 O 9.478592 8.274476 7.648464 8.350138 9.548784 38 C 10.440794 9.170712 8.594144 9.395857 10.640849 39 H 11.388293 10.137817 9.506558 10.229434 11.473001 40 H 10.512429 9.253755 8.833949 9.747791 10.949392 41 H 10.330110 9.007801 8.371171 9.185170 10.486278 6 7 8 9 10 6 C 0.000000 7 C 3.816654 0.000000 8 O 4.143265 1.424586 0.000000 9 C 5.393980 2.328647 1.423650 0.000000 10 C 5.506588 2.440179 2.331029 1.520680 0.000000 11 C 4.948269 1.576973 2.399745 2.370780 1.552488 12 C 4.988531 2.599399 3.599675 3.653500 2.465520 13 O 4.131693 2.724340 4.129289 4.873744 4.304732 14 H 2.149454 2.743204 2.366066 3.596140 4.133803 15 H 3.399238 4.638696 5.789804 6.822800 6.353084 16 H 2.149056 5.380890 6.054080 7.264372 7.109706 17 H 6.573332 3.376868 3.293267 2.198622 1.087069 18 H 5.192436 2.897321 2.722947 2.157618 1.089651 19 H 5.711932 3.227932 2.041106 1.087809 2.194846 20 H 5.805557 2.169794 2.968798 2.764649 2.153569 21 H 1.081188 4.686131 4.761208 5.993435 6.234929 22 H 6.203137 2.799070 2.079977 1.095226 2.166239 23 H 4.287265 2.827524 3.731020 3.988746 2.887690 24 C 6.217916 3.866641 4.885016 4.740503 3.409579 25 C 6.621007 4.986969 6.001576 5.919881 4.520694 26 C 7.339201 4.460524 5.431538 5.089167 3.865379 27 C 7.936767 6.231027 7.255314 7.065861 5.631071 28 H 6.041663 5.036905 6.004436 6.065822 4.715471 29 C 8.546207 5.818272 6.794802 6.392652 5.129058 30 H 7.384056 4.097474 4.978431 4.566387 3.562349 31 C 8.819922 6.591970 7.609420 7.281123 5.896714 32 H 8.446102 7.117868 8.134506 7.983272 6.530498 33 H 9.407363 6.447551 7.374657 6.888031 5.733904 34 H 4.633247 3.707034 5.100600 5.791881 5.076073 35 Cl 6.053511 5.620110 6.995333 7.586375 6.673185 36 H 4.363096 1.095150 2.061882 2.907212 3.199264 37 O 10.064525 7.906986 8.924123 8.555963 7.164913 38 C 11.120277 8.635483 9.623036 9.162073 7.855998 39 H 12.009354 9.663039 10.659951 10.200393 8.864877 40 H 11.300895 8.568930 9.432721 8.823838 7.541379 41 H 11.009348 8.462159 9.522660 9.152367 7.942443 11 12 13 14 15 11 C 0.000000 12 C 1.463182 0.000000 13 O 2.840365 2.442555 0.000000 14 H 4.010465 4.602025 4.471474 0.000000 15 H 5.144849 4.510879 2.662839 4.944058 0.000000 16 H 6.284720 5.915254 4.547102 4.285976 2.483783 17 H 2.197329 2.916739 4.981277 5.212705 7.182718 18 H 2.192095 2.587045 4.550543 3.941357 6.237486 19 H 3.346578 4.486043 5.804842 3.745319 7.544710 20 H 1.086047 2.109518 3.144330 4.845036 5.703269 21 H 5.856487 5.950392 5.212690 2.477055 4.296176 22 H 2.761336 4.170685 5.251222 4.413163 7.420311 23 H 2.168027 1.083687 2.554869 4.166936 3.987856 24 C 2.548854 1.385709 3.095580 5.982888 5.131027 25 C 3.810610 2.419899 3.775023 6.728592 5.170630 26 C 3.049427 2.468923 3.841792 6.913590 6.162182 27 C 4.967383 3.673686 4.863020 8.085060 6.185797 28 H 4.080077 2.626152 3.802548 6.359916 4.687276 29 C 4.413131 3.709871 4.907345 8.243266 7.029614 30 H 2.750938 2.726638 3.936939 6.724641 6.481802 31 C 5.219560 4.183574 5.349053 8.771401 7.047516 32 H 5.919125 4.556295 5.614565 8.771189 6.555773 33 H 5.063920 4.586147 5.659870 8.998194 7.890706 34 H 3.637934 2.902309 1.005663 5.288646 2.349527 35 Cl 5.319374 4.261505 2.957104 7.045777 2.996482 36 H 2.146414 3.208418 2.754412 3.424090 4.833239 37 O 6.531822 5.502791 6.557564 10.083545 8.104266 38 C 7.238289 6.415685 7.407313 11.002733 9.162145 39 H 8.268944 7.380503 8.333796 11.975358 9.929376 40 H 7.099293 6.423182 7.677481 10.978229 9.627370 41 H 7.160307 6.424932 7.107017 10.926672 8.911980 16 17 18 19 20 16 H 0.000000 17 H 8.106695 0.000000 18 H 6.768625 1.772076 0.000000 19 H 7.697687 2.731533 2.437800 0.000000 20 H 7.068420 2.386796 3.045604 3.819676 0.000000 21 H 2.479927 7.311871 5.838090 6.143864 6.740648 22 H 8.035005 2.452453 3.055981 1.778973 2.719745 23 H 5.133220 3.523972 2.611789 4.663952 3.050020 24 C 6.864196 3.455895 3.576748 5.577342 2.717842 25 C 6.923543 4.572705 4.404066 6.652629 4.125086 26 C 8.045453 3.597968 4.335135 5.993448 2.681169 27 C 8.085251 5.489731 5.575373 7.804779 5.088201 28 H 6.219443 4.947631 4.377125 6.707802 4.627730 29 C 9.062923 4.720049 5.533120 7.260250 4.006345 30 H 8.285115 3.246011 4.274641 5.523726 2.042578 31 C 9.089927 5.561165 6.069048 8.084320 5.047377 32 H 8.393295 6.415658 6.352870 8.669415 6.119651 33 H 9.972570 5.208429 6.264740 7.767678 4.464924 34 H 4.605787 5.670458 5.237659 6.710131 3.898805 35 Cl 5.411605 7.122601 6.725109 8.482803 5.515176 36 H 5.775262 3.964392 3.858457 3.876507 2.214033 37 O 10.206120 6.754539 7.323564 9.341537 6.310183 38 C 11.344082 7.323395 8.165980 9.976158 6.820292 39 H 12.123780 8.325812 9.119688 10.993260 7.886237 40 H 11.719245 6.883521 7.893817 9.586595 6.632249 41 H 11.193480 7.471396 8.357085 10.040996 6.637391 21 22 23 24 25 21 H 0.000000 22 H 6.836004 0.000000 23 H 5.203829 4.715498 0.000000 24 C 7.201290 5.092440 2.104978 0.000000 25 C 7.564116 6.394048 2.569691 1.425852 0.000000 26 C 8.345817 5.146607 3.415549 1.421505 2.441401 27 C 8.884819 7.437338 3.930299 2.428939 1.362831 28 H 6.923123 6.694952 2.305632 2.163725 1.080429 29 C 9.561446 6.401157 4.534405 2.429494 2.801871 30 H 8.381837 4.425867 3.794828 2.171315 3.424872 31 C 9.812310 7.451753 4.743093 2.798580 2.398214 32 H 9.351170 8.420614 4.625657 3.419665 2.138400 33 H 10.431848 6.734590 5.491381 3.405204 3.879312 34 H 5.700395 6.181445 2.918504 3.189754 3.530661 35 Cl 7.049500 7.984218 4.188183 3.994286 3.683272 36 H 5.249004 2.991259 3.629033 4.276340 5.486433 37 O 11.053942 8.687417 6.021894 4.119057 3.566524 38 C 12.135693 9.130706 7.086213 5.047558 4.790561 39 H 13.016446 10.192372 7.983836 5.998912 5.576215 40 H 12.299179 8.731368 7.164925 5.103806 5.031709 41 H 12.055047 9.045939 7.162113 5.105123 5.018239 26 27 28 29 30 26 C 0.000000 27 C 2.800660 0.000000 28 H 3.417621 2.121981 0.000000 29 C 1.366806 2.451309 3.882074 0.000000 30 H 1.079135 3.879785 4.316841 2.111315 0.000000 31 C 2.401141 1.410934 3.383072 1.413222 3.377118 32 H 3.879737 1.079781 2.473693 3.417843 4.958792 33 H 2.120989 3.429520 4.959489 1.077544 2.425612 34 H 3.959498 4.470445 3.519507 4.806745 4.263525 35 Cl 4.669921 4.136101 3.626027 5.022849 5.269659 36 H 4.604752 6.631674 5.668026 5.918758 4.075070 37 O 3.633055 2.315789 4.435818 2.413582 4.516838 38 C 4.198397 3.659974 5.745103 2.832790 4.841289 39 H 5.243446 4.329315 6.450748 3.885074 5.919945 40 H 4.122596 4.032977 6.027564 2.815116 4.633371 41 H 4.135379 4.023299 6.005163 2.829530 4.650254 31 32 33 34 35 31 C 0.000000 32 H 2.147849 0.000000 33 H 2.170100 4.307266 0.000000 34 H 5.031805 5.104937 5.597886 0.000000 35 Cl 4.783887 4.431327 5.813401 1.954516 0.000000 36 H 6.824254 7.566716 6.417033 3.746482 5.679203 37 O 1.322686 2.513890 2.702908 6.146004 5.592481 38 C 2.394560 3.952580 2.532561 7.057104 6.582432 39 H 3.240867 4.377589 3.612219 7.911086 7.238577 40 H 2.717999 4.453561 2.323674 7.460333 7.237692 41 H 2.719492 4.435813 2.347864 6.743299 6.268814 36 37 38 39 40 36 H 0.000000 37 O 8.104369 0.000000 38 C 8.701198 1.438979 0.000000 39 H 9.747428 2.017135 1.083873 0.000000 40 H 8.654402 2.085665 1.088493 1.780087 0.000000 41 H 8.396545 2.084059 1.088621 1.780355 1.789156 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3963987 0.1590387 0.1218959 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1903.8459382976 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1903.7547821110 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53941 LenP2D= 109330. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.10D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000071 -0.000584 -0.002854 Rot= 1.000000 0.000110 0.000013 -0.000068 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26748588. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 2981. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 2981 2879. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 2981. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1255 286. Error on total polarization charges = 0.01954 SCF Done: E(RB3LYP) = -1383.68616820 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.64796926D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53941 LenP2D= 109330. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 39 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 42 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 120 vectors produced by pass 0 Test12= 7.35D-14 1.00D-09 XBig12= 1.35D-01 1.44D-01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 7.35D-14 1.00D-09 XBig12= 3.15D-02 4.15D-02. 120 vectors produced by pass 2 Test12= 7.35D-14 1.00D-09 XBig12= 3.90D-04 1.95D-03. 120 vectors produced by pass 3 Test12= 7.35D-14 1.00D-09 XBig12= 2.16D-06 1.85D-04. 120 vectors produced by pass 4 Test12= 7.35D-14 1.00D-09 XBig12= 6.02D-09 6.83D-06. 120 vectors produced by pass 5 Test12= 7.35D-14 1.00D-09 XBig12= 1.83D-11 3.19D-07. 42 vectors produced by pass 6 Test12= 7.35D-14 1.00D-09 XBig12= 4.33D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 762 with 126 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41780 -19.20453 -19.15373 -19.14370 -10.29051 Alpha occ. eigenvalues -- -10.25904 -10.24729 -10.24040 -10.23802 -10.22808 Alpha occ. eigenvalues -- -10.22330 -10.21958 -10.21735 -10.21247 -10.20844 Alpha occ. eigenvalues -- -10.20270 -10.19512 -10.18538 -10.17865 -10.17759 Alpha occ. eigenvalues -- -10.17386 -10.17179 -9.35062 -7.10697 -7.10622 Alpha occ. eigenvalues -- -7.10616 -1.11692 -1.06150 -1.05665 -0.90383 Alpha occ. eigenvalues -- -0.86194 -0.85092 -0.80077 -0.79491 -0.78940 Alpha occ. eigenvalues -- -0.75195 -0.74431 -0.72876 -0.71021 -0.68939 Alpha occ. eigenvalues -- -0.65580 -0.63976 -0.62841 -0.61130 -0.60847 Alpha occ. eigenvalues -- -0.57785 -0.56945 -0.54750 -0.54333 -0.52642 Alpha occ. eigenvalues -- -0.50899 -0.50171 -0.49709 -0.49383 -0.47858 Alpha occ. eigenvalues -- -0.47330 -0.46512 -0.45925 -0.44911 -0.44280 Alpha occ. eigenvalues -- -0.43391 -0.43296 -0.42227 -0.41966 -0.41521 Alpha occ. eigenvalues -- -0.40397 -0.39422 -0.38749 -0.37956 -0.37153 Alpha occ. eigenvalues -- -0.36759 -0.36202 -0.35630 -0.34748 -0.34247 Alpha occ. eigenvalues -- -0.33699 -0.29994 -0.28307 -0.27571 -0.25960 Alpha occ. eigenvalues -- -0.25635 -0.25070 -0.24966 -0.23244 Alpha virt. eigenvalues -- -0.13098 -0.04190 -0.01919 -0.00666 -0.00198 Alpha virt. eigenvalues -- 0.03012 0.04176 0.04533 0.05188 0.05851 Alpha virt. eigenvalues -- 0.06339 0.07207 0.07496 0.08634 0.09023 Alpha virt. eigenvalues -- 0.09236 0.09653 0.09823 0.10488 0.11027 Alpha virt. eigenvalues -- 0.11497 0.11917 0.12135 0.12379 0.12714 Alpha virt. eigenvalues -- 0.13566 0.13779 0.14278 0.14499 0.15271 Alpha virt. eigenvalues -- 0.15761 0.16587 0.17299 0.17615 0.18348 Alpha virt. eigenvalues -- 0.18876 0.19437 0.19583 0.19914 0.20500 Alpha virt. eigenvalues -- 0.21079 0.21390 0.21895 0.21986 0.22368 Alpha virt. eigenvalues -- 0.22879 0.23065 0.23730 0.24274 0.24578 Alpha virt. eigenvalues -- 0.25064 0.25458 0.25691 0.26939 0.27320 Alpha virt. eigenvalues -- 0.27916 0.28069 0.28814 0.29026 0.29951 Alpha virt. eigenvalues -- 0.30274 0.31032 0.31240 0.31661 0.32016 Alpha virt. eigenvalues -- 0.32484 0.33025 0.33446 0.33604 0.33770 Alpha virt. eigenvalues -- 0.34836 0.35187 0.35524 0.36144 0.36235 Alpha virt. eigenvalues -- 0.36765 0.37158 0.37353 0.37786 0.37904 Alpha virt. eigenvalues -- 0.38375 0.38780 0.39102 0.39683 0.39797 Alpha virt. eigenvalues -- 0.40450 0.40744 0.40948 0.41485 0.41822 Alpha virt. eigenvalues -- 0.42097 0.42295 0.42486 0.43273 0.43423 Alpha virt. eigenvalues -- 0.43622 0.43933 0.44222 0.44428 0.44729 Alpha virt. eigenvalues -- 0.45369 0.45792 0.46005 0.46399 0.46621 Alpha virt. eigenvalues -- 0.46815 0.47645 0.48426 0.48775 0.49080 Alpha virt. eigenvalues -- 0.49546 0.50054 0.50364 0.50546 0.51122 Alpha virt. eigenvalues -- 0.51668 0.51830 0.52393 0.53116 0.53403 Alpha virt. eigenvalues -- 0.54111 0.54525 0.56393 0.57303 0.58109 Alpha virt. eigenvalues -- 0.58615 0.58676 0.59494 0.60005 0.60713 Alpha virt. eigenvalues -- 0.61145 0.61513 0.61526 0.62315 0.63116 Alpha virt. eigenvalues -- 0.63533 0.63785 0.65046 0.65402 0.66022 Alpha virt. eigenvalues -- 0.66646 0.66807 0.67187 0.67610 0.68203 Alpha virt. eigenvalues -- 0.68617 0.69091 0.70043 0.70404 0.71479 Alpha virt. eigenvalues -- 0.71793 0.72315 0.72518 0.73370 0.74059 Alpha virt. eigenvalues -- 0.74401 0.75620 0.75849 0.76100 0.77090 Alpha virt. eigenvalues -- 0.77530 0.78339 0.78544 0.79295 0.79695 Alpha virt. eigenvalues -- 0.80777 0.81222 0.81901 0.82526 0.82660 Alpha virt. eigenvalues -- 0.83399 0.84019 0.84860 0.85098 0.85642 Alpha virt. eigenvalues -- 0.86509 0.87035 0.87834 0.88508 0.88799 Alpha virt. eigenvalues -- 0.89195 0.90617 0.91278 0.91596 0.92263 Alpha virt. eigenvalues -- 0.93078 0.93642 0.94153 0.94809 0.94903 Alpha virt. eigenvalues -- 0.95505 0.96204 0.96673 0.97201 0.97414 Alpha virt. eigenvalues -- 0.97985 0.98626 0.99069 0.99624 1.00360 Alpha virt. eigenvalues -- 1.00684 1.01708 1.01893 1.02359 1.02802 Alpha virt. eigenvalues -- 1.04236 1.04816 1.04892 1.05047 1.05607 Alpha virt. eigenvalues -- 1.06505 1.07073 1.07608 1.08640 1.09254 Alpha virt. eigenvalues -- 1.10145 1.10519 1.12076 1.12517 1.12842 Alpha virt. eigenvalues -- 1.13691 1.14016 1.15166 1.15260 1.16437 Alpha virt. eigenvalues -- 1.17150 1.17838 1.18144 1.18272 1.19383 Alpha virt. eigenvalues -- 1.20942 1.21165 1.21501 1.21803 1.22153 Alpha virt. eigenvalues -- 1.23291 1.23758 1.23968 1.24654 1.24764 Alpha virt. eigenvalues -- 1.25916 1.26798 1.27366 1.28693 1.29242 Alpha virt. eigenvalues -- 1.29871 1.30079 1.30382 1.31118 1.31692 Alpha virt. eigenvalues -- 1.32149 1.33073 1.33455 1.33977 1.34339 Alpha virt. eigenvalues -- 1.35021 1.35322 1.35939 1.36418 1.37177 Alpha virt. eigenvalues -- 1.37669 1.38274 1.38568 1.39662 1.39902 Alpha virt. eigenvalues -- 1.40337 1.40958 1.41619 1.41734 1.42303 Alpha virt. eigenvalues -- 1.43360 1.43689 1.45007 1.45309 1.45816 Alpha virt. eigenvalues -- 1.47051 1.47604 1.47717 1.47961 1.48531 Alpha virt. eigenvalues -- 1.48941 1.49613 1.50513 1.51123 1.52129 Alpha virt. eigenvalues -- 1.52647 1.53267 1.53396 1.54815 1.55114 Alpha virt. eigenvalues -- 1.55227 1.56068 1.57084 1.57941 1.58324 Alpha virt. eigenvalues -- 1.58541 1.59478 1.59650 1.60944 1.61906 Alpha virt. eigenvalues -- 1.62223 1.63818 1.64279 1.65138 1.65862 Alpha virt. eigenvalues -- 1.66651 1.66882 1.67034 1.67923 1.68374 Alpha virt. eigenvalues -- 1.70259 1.70518 1.72104 1.72704 1.73410 Alpha virt. eigenvalues -- 1.74267 1.75577 1.76479 1.76842 1.78362 Alpha virt. eigenvalues -- 1.79348 1.80376 1.81535 1.82129 1.83616 Alpha virt. eigenvalues -- 1.84067 1.84221 1.84903 1.86480 1.86996 Alpha virt. eigenvalues -- 1.88166 1.88517 1.89330 1.90444 1.91249 Alpha virt. eigenvalues -- 1.91451 1.91557 1.92900 1.94432 1.95224 Alpha virt. eigenvalues -- 1.95414 1.97075 1.97801 1.98244 1.99184 Alpha virt. eigenvalues -- 1.99426 2.00389 2.02260 2.03049 2.03433 Alpha virt. eigenvalues -- 2.04672 2.05733 2.06620 2.07054 2.07897 Alpha virt. eigenvalues -- 2.10409 2.10520 2.11881 2.12822 2.14020 Alpha virt. eigenvalues -- 2.15048 2.15370 2.16453 2.16763 2.16967 Alpha virt. eigenvalues -- 2.17248 2.17819 2.18318 2.18828 2.19529 Alpha virt. eigenvalues -- 2.19880 2.20508 2.22000 2.23839 2.24400 Alpha virt. eigenvalues -- 2.25309 2.25686 2.26182 2.27780 2.28395 Alpha virt. eigenvalues -- 2.28701 2.29777 2.30951 2.31851 2.32547 Alpha virt. eigenvalues -- 2.33676 2.34479 2.35202 2.36678 2.37329 Alpha virt. eigenvalues -- 2.38220 2.39464 2.40411 2.41001 2.41846 Alpha virt. eigenvalues -- 2.43092 2.45106 2.45937 2.48198 2.49204 Alpha virt. eigenvalues -- 2.49775 2.51371 2.51916 2.53385 2.54448 Alpha virt. eigenvalues -- 2.54775 2.56575 2.57863 2.59182 2.59570 Alpha virt. eigenvalues -- 2.60535 2.62207 2.63439 2.63857 2.65031 Alpha virt. eigenvalues -- 2.65993 2.66554 2.67279 2.67762 2.68424 Alpha virt. eigenvalues -- 2.69141 2.70167 2.70798 2.71808 2.72269 Alpha virt. eigenvalues -- 2.72990 2.73586 2.74192 2.75067 2.75188 Alpha virt. eigenvalues -- 2.76062 2.76159 2.76817 2.77027 2.77967 Alpha virt. eigenvalues -- 2.78686 2.78870 2.80101 2.80598 2.81304 Alpha virt. eigenvalues -- 2.82016 2.82726 2.83251 2.83565 2.84450 Alpha virt. eigenvalues -- 2.84989 2.85368 2.86004 2.86304 2.86632 Alpha virt. eigenvalues -- 2.87680 2.88125 2.89258 2.89288 2.90770 Alpha virt. eigenvalues -- 2.91490 2.91947 2.93066 2.93862 2.94330 Alpha virt. eigenvalues -- 2.95372 2.95725 2.96327 2.96989 2.97672 Alpha virt. eigenvalues -- 2.97934 2.98341 2.99084 2.99875 3.00474 Alpha virt. eigenvalues -- 3.01123 3.01416 3.02014 3.02639 3.03221 Alpha virt. eigenvalues -- 3.03550 3.03846 3.04005 3.04561 3.05291 Alpha virt. eigenvalues -- 3.05894 3.06553 3.07104 3.07439 3.07926 Alpha virt. eigenvalues -- 3.08510 3.08792 3.10160 3.11490 3.11980 Alpha virt. eigenvalues -- 3.12075 3.13073 3.13143 3.13556 3.14339 Alpha virt. eigenvalues -- 3.14508 3.15225 3.15759 3.16381 3.17135 Alpha virt. eigenvalues -- 3.17741 3.18639 3.18907 3.19674 3.20141 Alpha virt. eigenvalues -- 3.20812 3.21176 3.21775 3.22149 3.22582 Alpha virt. eigenvalues -- 3.23602 3.24393 3.25158 3.25862 3.26343 Alpha virt. eigenvalues -- 3.26822 3.27106 3.27686 3.28473 3.28704 Alpha virt. eigenvalues -- 3.29284 3.29874 3.30459 3.31363 3.31475 Alpha virt. eigenvalues -- 3.32102 3.33397 3.33880 3.34459 3.34758 Alpha virt. eigenvalues -- 3.35698 3.36288 3.37074 3.37796 3.38044 Alpha virt. eigenvalues -- 3.38696 3.38986 3.39606 3.40476 3.41940 Alpha virt. eigenvalues -- 3.42048 3.42190 3.43689 3.44238 3.44498 Alpha virt. eigenvalues -- 3.44922 3.45782 3.46266 3.46801 3.47211 Alpha virt. eigenvalues -- 3.47960 3.48848 3.49521 3.49607 3.50136 Alpha virt. eigenvalues -- 3.51084 3.51338 3.52001 3.52842 3.53343 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0.000025 9 C -0.000029 0.000354 0.000000 0.000008 -0.000018 0.000153 10 C 0.000540 -0.003633 0.000295 -0.000014 0.000278 -0.001115 11 C 0.010159 -0.025020 -0.003470 0.000644 -0.000441 -0.000537 12 C -0.024808 -0.103014 -0.027380 -0.002912 0.013971 -0.002017 13 O 0.000644 0.000778 0.000624 -0.000735 0.000235 -0.000157 14 H -0.000001 -0.000000 0.000000 -0.000001 0.000000 0.000000 15 H 0.000534 -0.000053 -0.000176 0.000093 -0.000006 -0.000001 16 H -0.000002 0.000000 0.000000 -0.000001 0.000000 0.000000 17 H 0.000234 0.000017 0.000007 -0.000000 -0.000115 0.000404 18 H 0.000115 0.000953 -0.000043 0.000020 0.000021 0.000049 19 H -0.000006 -0.000007 0.000000 -0.000000 -0.000000 -0.000010 20 H 0.000446 0.000644 -0.000110 0.000034 0.001322 0.002518 21 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000018 0.000109 -0.000001 0.000000 0.000016 0.000116 23 H -0.004535 0.014012 -0.001346 0.004345 -0.001229 0.000219 24 C 0.226714 0.251812 0.071645 -0.041244 0.063074 -0.019738 25 C 5.195806 0.022540 0.308568 0.426272 -0.100919 0.001397 26 C 0.022540 5.334143 -0.108580 0.009329 0.216027 0.408700 27 C 0.308568 -0.108580 5.174396 -0.031890 0.098401 0.001859 28 H 0.426272 0.009329 -0.031890 0.482633 -0.004270 -0.000274 29 C -0.100919 0.216027 0.098401 -0.004270 5.343519 -0.011558 30 H 0.001397 0.408700 0.001859 -0.000274 -0.011558 0.462439 31 C 0.071092 0.152723 0.281818 0.012086 0.167512 0.001009 32 H -0.031737 -0.006164 0.435658 -0.006544 0.016812 0.000058 33 H -0.000153 -0.025730 0.003669 0.000024 0.433419 -0.002577 34 H 0.000841 0.000918 0.000257 -0.000443 -0.000214 0.000145 35 Cl -0.036643 0.006288 0.031107 0.005181 0.000366 0.000136 36 H 0.000119 0.000609 -0.000012 0.000003 0.000003 0.000161 37 O 0.001833 0.013385 -0.050918 -0.000134 -0.082587 -0.000075 38 C -0.000306 -0.005680 0.001665 0.000022 -0.007532 -0.000096 39 H 0.000105 0.000509 -0.001064 0.000000 -0.000950 0.000002 40 H -0.000506 -0.002634 0.002975 -0.000003 0.004902 -0.000031 41 H 0.000013 -0.001410 0.001193 -0.000001 0.003574 0.000010 31 32 33 34 35 36 1 C -0.000003 0.000000 0.000000 0.001115 -0.000559 0.003544 2 C 0.000061 -0.000003 0.000001 0.009466 0.000658 -0.072630 3 C 0.000111 -0.000001 -0.000004 -0.028710 -0.005526 0.009111 4 C 0.000024 -0.000002 -0.000000 -0.013906 -0.006099 0.000776 5 C -0.000003 0.000000 0.000000 0.004006 -0.005960 -0.000283 6 C 0.000001 -0.000000 -0.000000 -0.000761 0.000641 0.000856 7 C -0.000061 0.000000 0.000002 -0.003869 0.001079 0.421279 8 O 0.000000 0.000000 -0.000000 -0.000002 -0.000000 -0.031810 9 C -0.000000 0.000000 0.000000 -0.000025 0.000003 0.000004 10 C 0.000042 -0.000002 -0.000003 0.000032 -0.000001 0.006653 11 C -0.000354 0.000022 0.000121 -0.001684 -0.000148 -0.065921 12 C -0.003443 -0.000477 -0.000589 0.002659 -0.013692 0.008447 13 O 0.000073 0.000000 -0.000002 0.313244 -0.055311 0.003254 14 H -0.000000 0.000000 0.000000 0.000038 -0.000002 0.001828 15 H 0.000015 -0.000002 -0.000000 0.000376 0.041051 0.000082 16 H -0.000000 0.000000 0.000000 -0.000027 -0.000184 -0.000001 17 H -0.000017 0.000000 0.000003 0.000002 -0.000000 -0.000126 18 H 0.000020 -0.000001 -0.000001 0.000001 -0.000000 0.000565 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.001543 20 H 0.000021 -0.000000 0.000004 -0.000229 0.000007 -0.007164 21 H 0.000000 -0.000000 -0.000000 -0.000008 0.000002 0.000010 22 H 0.000001 -0.000000 -0.000000 0.000001 -0.000000 0.007210 23 H 0.000645 -0.000075 0.000000 -0.000456 -0.000576 0.000764 24 C -0.124772 0.012399 0.008176 -0.000280 0.021092 0.000172 25 C 0.071092 -0.031737 -0.000153 0.000841 -0.036643 0.000119 26 C 0.152723 -0.006164 -0.025730 0.000918 0.006288 0.000609 27 C 0.281818 0.435658 0.003669 0.000257 0.031107 -0.000012 28 H 0.012086 -0.006544 0.000024 -0.000443 0.005181 0.000003 29 C 0.167512 0.016812 0.433419 -0.000214 0.000366 0.000003 30 H 0.001009 0.000058 -0.002577 0.000145 0.000136 0.000161 31 C 4.911199 -0.068225 -0.038751 0.000042 -0.006630 0.000006 32 H -0.068225 0.485929 -0.000012 0.000006 0.000718 0.000000 33 H -0.038751 -0.000012 0.471517 -0.000003 0.000007 -0.000001 34 H 0.000042 0.000006 -0.000003 0.391562 0.091083 0.000100 35 Cl -0.006630 0.000718 0.000007 0.091083 17.750850 0.000003 36 H 0.000006 0.000000 -0.000001 0.000100 0.000003 0.607094 37 O 0.403709 0.010564 -0.007910 -0.000000 -0.000024 0.000000 38 C -0.056961 -0.000430 0.003510 -0.000000 -0.000021 0.000000 39 H 0.003249 -0.000215 -0.000511 -0.000000 0.000000 0.000000 40 H -0.008771 0.000172 0.001680 0.000000 0.000001 0.000000 41 H -0.007080 0.000118 0.000979 -0.000000 0.000001 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000002 -0.000000 -0.000001 0.000001 12 C 0.000091 0.000067 -0.000001 0.000006 -0.000008 13 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H 0.000000 0.000001 0.000000 -0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.001935 0.000871 -0.000074 0.000427 0.000076 25 C 0.001833 -0.000306 0.000105 -0.000506 0.000013 26 C 0.013385 -0.005680 0.000509 -0.002634 -0.001410 27 C -0.050918 0.001665 -0.001064 0.002975 0.001193 28 H -0.000134 0.000022 0.000000 -0.000003 -0.000001 29 C -0.082587 -0.007532 -0.000950 0.004902 0.003574 30 H -0.000075 -0.000096 0.000002 -0.000031 0.000010 31 C 0.403709 -0.056961 0.003249 -0.008771 -0.007080 32 H 0.010564 -0.000430 -0.000215 0.000172 0.000118 33 H -0.007910 0.003510 -0.000511 0.001680 0.000979 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000024 -0.000021 0.000000 0.000001 0.000001 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.818821 0.231731 -0.027269 -0.037064 -0.036600 38 C 0.231731 4.763397 0.404181 0.408801 0.410293 39 H -0.027269 0.404181 0.518285 -0.018960 -0.018660 40 H -0.037064 0.408801 -0.018960 0.543157 -0.032420 41 H -0.036600 0.410293 -0.018660 -0.032420 0.539929 Mulliken charges: 1 1 C -0.191148 2 C -0.037701 3 C 0.176246 4 C -0.195665 5 C -0.135891 6 C -0.182671 7 C 0.184559 8 O -0.353455 9 C 0.026698 10 C -0.184202 11 C 0.048685 12 C 0.106487 13 O -0.381364 14 H 0.143871 15 H 0.108352 16 H 0.148814 17 H 0.106917 18 H 0.102284 19 H 0.100063 20 H 0.084963 21 H 0.144773 22 H 0.084564 23 H 0.180898 24 C 0.005125 25 C -0.069066 26 C -0.153046 27 C -0.188663 28 H 0.146604 29 C -0.153284 30 H 0.158907 31 C 0.309612 32 H 0.151433 33 H 0.153133 34 H 0.234725 35 Cl -0.818895 36 H 0.106838 37 O -0.235614 38 C -0.153517 39 H 0.141372 40 H 0.138268 41 H 0.139992 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.047277 2 C -0.037701 3 C 0.176246 4 C -0.087312 5 C 0.012923 6 C -0.037898 7 C 0.291397 8 O -0.353455 9 C 0.211325 10 C 0.024999 11 C 0.133648 12 C 0.287384 13 O -0.146640 24 C 0.005125 25 C 0.077538 26 C 0.005862 27 C -0.037231 29 C -0.000151 31 C 0.309612 35 Cl -0.818895 37 O -0.235614 38 C 0.266116 APT charges: 1 1 C -0.774349 2 C -0.219016 3 C -0.282598 4 C -0.459526 5 C -0.698920 6 C -0.770419 7 C -0.283787 8 O -0.237101 9 C -1.006199 10 C -0.589133 11 C -0.212954 12 C -0.001079 13 O -0.499222 14 H 0.664438 15 H 0.414749 16 H 1.049557 17 H 0.378592 18 H 0.274800 19 H 0.752684 20 H 0.293530 21 H 1.131544 22 H 0.453708 23 H 0.342718 24 C -0.341173 25 C -0.577576 26 C -0.627616 27 C -0.540968 28 H 0.318970 29 C -0.428482 30 H 0.338284 31 C -0.020975 32 H 0.799600 33 H 0.793816 34 H 0.261277 35 Cl -0.723014 36 H 0.410098 37 O 0.300322 38 C -1.353894 39 H 1.202737 40 H 0.294524 41 H 0.172053 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.109911 2 C -0.219016 3 C -0.282598 4 C -0.044777 5 C 0.350637 6 C 0.361125 7 C 0.126311 8 O -0.237101 9 C 0.200193 10 C 0.064259 11 C 0.080576 12 C 0.341639 13 O -0.237946 24 C -0.341173 25 C -0.258606 26 C -0.289332 27 C 0.258632 29 C 0.365335 31 C -0.020975 35 Cl -0.723014 37 O 0.300322 38 C 0.315420 Electronic spatial extent (au): = 8735.3996 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.2581 Y= 16.0758 Z= 2.6747 Tot= 17.8400 Quadrupole moment (field-independent basis, Debye-Ang): XX= -96.1438 YY= -172.5038 ZZ= -134.4347 XY= -14.6841 XZ= 9.5666 YZ= -13.8727 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 38.2169 YY= -38.1430 ZZ= -0.0739 XY= -14.6841 XZ= 9.5666 YZ= -13.8727 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -346.5975 YYY= 387.7508 ZZZ= 20.7755 XYY= 49.1196 XXY= 74.8117 XXZ= -12.9267 XZZ= -25.7407 YZZ= 70.8525 YYZ= 44.8915 XYZ= 15.4446 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6081.1949 YYYY= -3809.1370 ZZZZ= -567.7089 XXXY= -155.1722 XXXZ= 398.7651 YYYX= -161.8779 YYYZ= -136.0945 ZZZX= -21.9824 ZZZY= -26.8487 XXYY= -1851.3691 XXZZ= -1390.4033 YYZZ= -656.6786 XXYZ= -54.8460 YYXZ= 3.1684 ZZXY= 22.2798 N-N= 1.903754782111D+03 E-N=-7.053153903708D+03 KE= 1.378341910658D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 591.860 25.009 365.557 23.037 -30.548 286.481 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53941 LenP2D= 109330. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048986 0.000023731 0.000023598 2 6 -0.000005650 0.000007318 -0.000016181 3 6 -0.000000715 -0.000013309 -0.000011311 4 6 0.000000063 0.000016456 0.000034484 5 6 -0.000040881 0.000034141 0.000072649 6 6 -0.000048415 0.000056983 0.000074790 7 6 -0.000018182 -0.000007398 -0.000075524 8 8 -0.000089543 0.000012251 -0.000160218 9 6 0.000042377 -0.000000064 -0.000054784 10 6 0.000080946 -0.000026659 0.000040225 11 6 0.000008722 0.000029981 -0.000009271 12 6 0.000002307 0.000005714 -0.000009930 13 8 0.000027004 -0.000031003 -0.000048257 14 1 -0.000055903 0.000040643 0.000022209 15 1 0.000007961 0.000001025 0.000034364 16 1 -0.000039692 0.000056005 0.000113617 17 1 0.000129256 -0.000048495 0.000121363 18 1 0.000142522 -0.000057293 -0.000054636 19 1 0.000070699 -0.000051265 -0.000093199 20 1 -0.000002459 0.000058426 0.000043084 21 1 -0.000076981 0.000068857 0.000108529 22 1 -0.000024477 0.000001698 0.000038471 23 1 -0.000001345 -0.000012960 -0.000042778 24 6 -0.000008501 0.000006479 -0.000009120 25 6 0.000017534 -0.000027393 -0.000043032 26 6 -0.000006001 0.000039737 0.000023587 27 6 0.000008171 -0.000044006 -0.000042685 28 1 0.000017538 -0.000051098 -0.000070805 29 6 -0.000018383 0.000025594 0.000028201 30 1 -0.000026323 0.000067243 0.000055006 31 6 0.000009361 -0.000011939 -0.000010553 32 1 0.000028349 -0.000071192 -0.000072894 33 1 -0.000016260 0.000052424 0.000055729 34 1 0.000019145 -0.000027287 -0.000056340 35 17 0.000013582 -0.000032200 -0.000059302 36 1 -0.000076739 -0.000067051 -0.000017566 37 8 0.000007628 -0.000022627 -0.000021493 38 6 -0.000005529 0.000001215 0.000009617 39 1 0.000006836 -0.000028673 0.000000328 40 1 -0.000021044 -0.000023042 0.000063523 41 1 -0.000007993 0.000049034 0.000016505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160218 RMS 0.000048605 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 40 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 2.99731 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.144020 -0.362970 0.342884 2 6 0 2.909187 -0.317582 -0.295576 3 6 0 2.207424 -1.514355 -0.488509 4 6 0 2.725887 -2.727811 -0.042655 5 6 0 3.965567 -2.750994 0.583443 6 6 0 4.676667 -1.571759 0.779195 7 6 0 2.321875 0.956826 -0.842594 8 8 0 3.147750 2.063911 -0.493545 9 6 0 2.335183 3.186845 -0.168315 10 6 0 1.104752 2.591479 0.497896 11 6 0 0.860743 1.344964 -0.394514 12 6 0 0.096530 0.345859 0.352767 13 8 0 0.998611 -1.409403 -1.095843 14 1 0 4.686429 0.558434 0.491310 15 1 0 2.153440 -3.632333 -0.191689 16 1 0 4.374154 -3.694798 0.918951 17 1 0 0.242506 3.253412 0.502027 18 1 0 1.331658 2.297848 1.522383 19 1 0 2.910104 3.839438 0.485081 20 1 0 0.317873 1.664378 -1.279253 21 1 0 5.641531 -1.591794 1.266621 22 1 0 2.058178 3.738081 -1.073188 23 1 0 0.641587 -0.188362 1.122090 24 6 0 -1.274870 0.151498 0.321255 25 6 0 -1.864669 -0.733368 1.271278 26 6 0 -2.128609 0.784158 -0.623132 27 6 0 -3.210633 -0.945126 1.296052 28 1 0 -1.223763 -1.233523 1.982882 29 6 0 -3.476899 0.560390 -0.620226 30 1 0 -1.711647 1.446463 -1.366102 31 6 0 -4.035655 -0.306178 0.346338 32 1 0 -3.668962 -1.606389 2.016167 33 1 0 -4.103397 1.042549 -1.352414 34 1 0 0.431735 -2.228257 -0.957343 35 17 0 -0.809851 -3.704048 -0.635849 36 1 0 2.280045 0.870010 -1.933360 37 8 0 -5.326789 -0.580474 0.429298 38 6 0 -6.252085 0.002749 -0.505829 39 1 0 -7.226134 -0.375831 -0.218311 40 1 0 -6.236169 1.088428 -0.429577 41 1 0 -6.013301 -0.312364 -1.520093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390864 0.000000 3 C 2.401522 1.400700 0.000000 4 C 2.784280 2.430385 1.392862 0.000000 5 C 2.406735 2.794657 2.401963 1.389008 0.000000 6 C 1.391133 2.419107 2.776244 2.411936 1.390890 7 C 2.543115 1.506082 2.499043 3.792055 4.299214 8 O 2.753529 2.401586 3.699761 4.831343 5.001204 9 C 4.016766 3.553405 4.713824 5.928879 6.203324 10 C 4.241456 3.514003 4.364259 5.587049 6.060825 11 C 3.773685 2.640070 3.161976 4.493335 5.231941 12 C 4.109101 2.961678 2.936667 4.064151 4.961165 13 O 3.613662 2.341538 1.356871 2.414723 3.663700 14 H 1.079456 2.131944 3.376680 3.863710 3.388281 15 H 3.864829 3.401399 2.139356 1.080771 2.159026 16 H 3.389084 3.876440 3.380826 2.139282 1.081791 17 H 5.322158 4.527622 5.251064 6.499146 7.065459 18 H 4.047289 3.554441 4.398130 5.445224 5.771472 19 H 4.382124 4.229687 5.486779 6.590995 6.675139 20 H 4.623945 3.407447 3.781537 5.159364 6.022526 21 H 2.146122 3.395553 3.857404 3.392008 2.149263 22 H 4.814003 4.216314 5.286986 6.581459 6.963524 23 H 3.592310 2.677403 2.608473 3.485647 4.231556 24 C 5.443300 4.255215 3.944256 4.942561 5.996281 25 C 6.091261 5.041588 4.504302 5.174691 6.207704 26 C 6.449415 5.167254 4.909426 6.019718 7.147874 27 C 7.438976 6.354470 5.732715 6.341323 7.434166 28 H 5.679838 4.807452 4.237887 4.683528 5.584827 29 C 7.736833 6.454327 6.052557 7.044176 8.234342 30 H 6.362666 5.060631 4.989562 6.234403 7.324625 31 C 8.179873 6.974454 6.413477 7.192640 8.369761 32 H 8.086325 7.090643 6.388566 6.811052 7.851678 33 H 8.536358 7.221025 6.863713 7.910133 9.123963 34 H 4.353268 3.197871 1.970414 2.519790 3.890405 35 Cl 6.054879 5.041347 3.731007 3.715692 5.019921 36 H 3.189973 2.118616 2.788919 4.088748 4.720906 37 O 9.473700 8.271992 7.647147 8.347418 9.543731 38 C 10.437101 9.169282 8.594487 9.395450 10.638141 39 H 11.384002 10.135783 9.505854 10.227678 11.469019 40 H 10.509595 9.253775 8.835849 9.748428 10.947274 41 H 10.326878 9.006123 8.371933 9.186436 10.485685 6 7 8 9 10 6 C 0.000000 7 C 3.816935 0.000000 8 O 4.144340 1.424619 0.000000 9 C 5.387452 2.329767 1.423735 0.000000 10 C 5.492746 2.439342 2.331335 1.520611 0.000000 11 C 4.944304 1.576811 2.399394 2.370162 1.552332 12 C 4.983649 2.598909 3.602483 3.654353 2.465843 13 O 4.131612 2.722904 4.128616 4.875678 4.307938 14 H 2.149581 2.743927 2.367263 3.587758 4.118462 15 H 3.399302 4.638149 5.790247 6.821639 6.349102 16 H 2.149032 5.380752 6.054910 7.259239 7.098137 17 H 6.559031 3.377290 3.293405 2.198429 1.087033 18 H 5.168682 2.893438 2.723395 2.157739 1.089623 19 H 5.699852 3.227722 2.041245 1.087814 2.194735 20 H 5.805935 2.169637 2.963978 2.760729 2.153358 21 H 1.081179 4.686616 4.762490 5.985514 6.218768 22 H 6.203404 2.803228 2.079904 1.095166 2.166108 23 H 4.279397 2.827509 3.736825 3.990669 2.886461 24 C 6.212900 3.865188 4.886798 4.741888 3.412816 25 C 6.613179 4.985215 6.005307 5.922775 4.524399 26 C 7.336801 4.459236 5.430886 5.089715 3.870108 27 C 7.929018 6.228955 7.258512 7.069203 5.636238 28 H 6.031447 5.035126 6.009650 6.069053 4.717818 29 C 8.543131 5.816562 6.794306 6.393965 5.134885 30 H 7.383937 4.096719 4.975574 4.565135 3.566182 31 C 8.814398 6.589911 7.610783 7.283794 5.902810 32 H 8.436873 7.115666 8.138630 7.987290 6.535716 33 H 9.405737 6.446037 7.372921 6.888789 5.740004 34 H 4.633142 3.705476 5.100446 5.793877 5.079422 35 Cl 6.053998 5.619093 6.996585 7.589087 6.677181 36 H 4.366233 1.095015 2.061887 2.913100 3.202464 37 O 10.058539 7.904623 8.925369 8.558951 7.171521 38 C 11.116114 8.633451 9.623172 9.164800 7.863335 39 H 12.004247 9.660755 10.660467 10.203624 8.872516 40 H 11.297244 8.569015 9.434701 8.828346 7.550397 41 H 11.006735 8.458428 9.519733 9.152538 7.948034 11 12 13 14 15 11 C 0.000000 12 C 1.463099 0.000000 13 O 2.845594 2.448094 0.000000 14 H 4.004895 4.596907 4.471179 0.000000 15 H 5.146424 4.511465 2.663182 4.944193 0.000000 16 H 6.282391 5.911474 4.547165 4.286067 2.483745 17 H 2.197311 2.915039 4.986655 5.197257 7.179581 18 H 2.191858 2.589171 4.550796 3.917035 6.227392 19 H 3.346038 4.487628 5.805469 3.731000 7.540419 20 H 1.086046 2.109733 3.153597 4.841723 5.710275 21 H 5.851483 5.944465 5.212601 2.477258 4.296189 22 H 2.760699 4.169962 5.255454 4.411974 7.423551 23 H 2.167765 1.083668 2.556880 4.161291 3.984049 24 C 2.549025 1.385463 3.100532 5.977592 5.131646 25 C 3.810800 2.419648 3.776064 6.722648 5.166185 26 C 3.050081 2.468953 3.848983 6.909246 6.166642 27 C 4.967759 3.673385 4.863585 8.079103 6.181240 28 H 4.079923 2.625814 3.801109 6.353446 4.678519 29 C 4.413801 3.709736 4.912890 8.238656 7.033014 30 H 2.751632 2.726783 3.946455 6.721157 6.489399 31 C 5.220138 4.183318 5.351712 8.766032 7.046820 32 H 5.919467 4.555996 5.613345 8.764942 6.548239 33 H 5.064752 4.586110 5.666426 8.994150 7.896190 34 H 3.642627 2.907718 1.005511 5.288352 2.349877 35 Cl 5.323687 4.266220 2.957622 7.046158 2.997252 36 H 2.146636 3.204504 2.745767 3.430275 4.829134 37 O 6.532345 5.502394 6.559258 10.077971 8.102671 38 C 7.239217 6.415593 7.410458 10.997917 9.163261 39 H 8.269810 7.380270 8.335752 11.970195 9.928843 40 H 7.101634 6.423905 7.682781 10.974155 9.629523 41 H 7.160037 6.424242 7.109880 10.921916 8.915296 16 17 18 19 20 16 H 0.000000 17 H 8.094563 0.000000 18 H 6.747793 1.772141 0.000000 19 H 7.687418 2.731263 2.438030 0.000000 20 H 7.071511 2.388235 3.046015 3.816205 0.000000 21 H 2.479867 7.294526 5.811173 6.129420 6.739841 22 H 8.036171 2.452116 3.055993 1.778835 2.715026 23 H 5.125272 3.519880 2.611068 4.666383 3.050227 24 C 6.860226 3.457887 3.583786 5.580480 2.717952 25 C 6.914992 4.574532 4.412237 6.657862 4.125274 26 C 8.045183 3.603524 4.343724 5.995957 2.681521 27 C 8.076626 5.493848 5.585742 7.811092 5.088425 28 H 6.206971 4.947268 4.383243 6.713211 4.627742 29 C 9.061717 4.727133 5.543623 7.264136 4.006670 30 H 8.288003 3.251720 4.281345 5.523929 2.043033 31 C 9.084905 5.567547 6.080467 8.090052 5.047657 32 H 8.381947 6.419491 6.363418 8.676714 6.119850 33 H 9.973486 5.216679 6.275353 7.770983 4.465384 34 H 4.605853 5.675761 5.238753 6.711172 3.907582 35 Cl 5.412152 7.128006 6.728059 8.485207 5.523199 36 H 5.775676 3.970300 3.857502 3.881151 2.215625 37 O 10.200346 6.761732 7.335836 9.348002 6.310366 38 C 11.341023 7.332278 8.178893 9.982375 6.820818 39 H 12.119223 8.334919 9.133147 11.000299 7.886704 40 H 11.716515 6.894075 7.908531 9.594736 6.633939 41 H 11.193256 7.479227 8.367693 10.044169 6.636963 21 22 23 24 25 21 H 0.000000 22 H 6.835401 0.000000 23 H 5.195186 4.716242 0.000000 24 C 7.195095 5.090900 2.104673 0.000000 25 C 7.555128 6.393677 2.569165 1.425971 0.000000 26 C 8.342145 5.143675 3.415491 1.421617 2.441585 27 C 8.875802 7.436807 3.929701 2.428990 1.362745 28 H 6.911849 6.695338 2.304963 2.163770 1.080415 29 C 9.557084 6.398435 4.534118 2.429508 2.801943 30 H 8.380421 4.421413 3.794926 2.171378 3.425033 31 C 9.805491 7.450227 4.742600 2.798576 2.398162 32 H 9.340627 8.420665 4.625041 3.419732 2.138339 33 H 10.428937 6.731186 5.491191 3.405246 3.879374 34 H 5.700270 6.185138 2.920488 3.195395 3.531985 35 Cl 7.049918 7.987625 4.190115 3.999690 3.684388 36 H 5.253565 3.002491 3.624979 4.270477 5.478977 37 O 11.046625 8.685915 6.021231 4.118920 3.566311 38 C 12.130221 9.128805 7.085856 5.047659 4.790553 39 H 13.010011 10.190855 7.983286 5.998895 5.576021 40 H 12.293919 8.731041 7.165291 5.104515 5.032083 41 H 12.051465 9.041825 7.161287 5.104748 5.017981 26 27 28 29 30 26 C 0.000000 27 C 2.800798 0.000000 28 H 3.417761 2.121923 0.000000 29 C 1.366736 2.451448 3.882128 0.000000 30 H 1.079124 3.879913 4.316949 2.111296 0.000000 31 C 2.401151 1.410983 3.383043 1.413292 3.377160 32 H 3.879858 1.079768 2.473688 3.417951 4.958903 33 H 2.120945 3.429614 4.959535 1.077532 2.425655 34 H 3.967581 4.471136 3.517824 4.813276 4.273726 35 Cl 4.677956 4.136139 3.623888 5.029793 5.279608 36 H 4.600032 6.623547 5.660254 5.912918 4.072798 37 O 3.632931 2.315674 4.435641 2.413538 4.516767 38 C 4.198502 3.660010 5.745091 2.832968 4.841483 39 H 5.243493 4.329162 6.450530 3.885203 5.920113 40 H 4.123360 4.033238 6.027904 2.815802 4.634282 41 H 4.134940 4.023183 6.004917 2.829274 4.649882 31 32 33 34 35 31 C 0.000000 32 H 2.147869 0.000000 33 H 2.170117 4.307312 0.000000 34 H 5.035031 5.103351 5.605504 0.000000 35 Cl 4.787068 4.428077 5.821606 1.955212 0.000000 36 H 6.816781 7.557910 6.412145 3.737395 5.670362 37 O 1.322554 2.513771 2.702848 6.148053 5.594101 38 C 2.394617 3.952507 2.532736 7.060786 6.585982 39 H 3.240808 4.377287 3.612406 7.913318 7.240169 40 H 2.718315 4.453567 2.324317 7.465915 7.242603 41 H 2.719317 4.435713 2.347687 6.747282 6.273858 36 37 38 39 40 36 H 0.000000 37 O 8.096294 0.000000 38 C 8.694092 1.439023 0.000000 39 H 9.739659 2.017124 1.083863 0.000000 40 H 8.650721 2.085635 1.088471 1.780089 0.000000 41 H 8.387394 2.084060 1.088597 1.780345 1.789166 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3960451 0.1590708 0.1219255 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1903.7642311842 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1903.6730770132 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53941 LenP2D= 109323. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.09D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000101 -0.000592 -0.002866 Rot= 1.000000 0.000122 0.000015 -0.000068 Ang= 0.02 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26659083. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 2980. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2954 2911. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 2980. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2950 1992. Error on total polarization charges = 0.01954 SCF Done: E(RB3LYP) = -1383.68621918 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.64870473D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41776 -19.20468 -19.15351 -19.14361 -10.29068 Alpha occ. eigenvalues -- -10.25894 -10.24726 -10.24046 -10.23794 -10.22807 Alpha occ. eigenvalues -- -10.22343 -10.21968 -10.21747 -10.21251 -10.20855 Alpha occ. eigenvalues -- -10.20279 -10.19515 -10.18526 -10.17862 -10.17755 Alpha occ. eigenvalues -- -10.17380 -10.17174 -9.35058 -7.10692 -7.10617 Alpha occ. eigenvalues -- -7.10612 -1.11709 -1.06137 -1.05653 -0.90392 Alpha occ. eigenvalues -- -0.86191 -0.85096 -0.80088 -0.79503 -0.78935 Alpha occ. eigenvalues -- -0.75204 -0.74426 -0.72879 -0.71015 -0.68944 Alpha occ. eigenvalues -- -0.65587 -0.63973 -0.62844 -0.61126 -0.60846 Alpha occ. eigenvalues -- -0.57785 -0.56950 -0.54742 -0.54343 -0.52650 Alpha occ. eigenvalues -- -0.50908 -0.50182 -0.49711 -0.49378 -0.47863 Alpha occ. eigenvalues -- -0.47333 -0.46521 -0.45899 -0.44894 -0.44283 Alpha occ. eigenvalues -- -0.43391 -0.43303 -0.42235 -0.41974 -0.41520 Alpha occ. eigenvalues -- -0.40390 -0.39426 -0.38746 -0.37957 -0.37162 Alpha occ. eigenvalues -- -0.36761 -0.36204 -0.35637 -0.34742 -0.34246 Alpha occ. eigenvalues -- -0.33700 -0.30004 -0.28302 -0.27574 -0.25956 Alpha occ. eigenvalues -- -0.25631 -0.25066 -0.24963 -0.23236 Alpha virt. eigenvalues -- -0.13118 -0.04196 -0.01913 -0.00672 -0.00201 Alpha virt. eigenvalues -- 0.03017 0.04175 0.04530 0.05183 0.05846 Alpha virt. eigenvalues -- 0.06346 0.07210 0.07497 0.08635 0.09017 Alpha virt. eigenvalues -- 0.09235 0.09651 0.09820 0.10487 0.11024 Alpha virt. eigenvalues -- 0.11493 0.11911 0.12132 0.12374 0.12726 Alpha virt. eigenvalues -- 0.13572 0.13785 0.14283 0.14494 0.15274 Alpha virt. eigenvalues -- 0.15770 0.16584 0.17294 0.17628 0.18349 Alpha virt. eigenvalues -- 0.18877 0.19452 0.19582 0.19917 0.20494 Alpha virt. eigenvalues -- 0.21087 0.21390 0.21889 0.21982 0.22371 Alpha virt. eigenvalues -- 0.22888 0.23064 0.23740 0.24264 0.24581 Alpha virt. eigenvalues -- 0.25060 0.25452 0.25696 0.26939 0.27326 Alpha virt. eigenvalues -- 0.27907 0.28064 0.28814 0.29022 0.29953 Alpha virt. eigenvalues -- 0.30257 0.31033 0.31241 0.31673 0.32010 Alpha virt. eigenvalues -- 0.32485 0.33040 0.33454 0.33602 0.33772 Alpha virt. eigenvalues -- 0.34829 0.35196 0.35514 0.36145 0.36220 Alpha virt. eigenvalues -- 0.36786 0.37172 0.37355 0.37774 0.37894 Alpha virt. eigenvalues -- 0.38390 0.38789 0.39102 0.39678 0.39804 Alpha virt. eigenvalues -- 0.40436 0.40747 0.40942 0.41471 0.41826 Alpha virt. eigenvalues -- 0.42120 0.42293 0.42504 0.43261 0.43414 Alpha virt. eigenvalues -- 0.43609 0.43938 0.44235 0.44416 0.44740 Alpha virt. eigenvalues -- 0.45368 0.45788 0.45997 0.46398 0.46629 Alpha virt. eigenvalues -- 0.46816 0.47650 0.48441 0.48779 0.49070 Alpha virt. eigenvalues -- 0.49548 0.50051 0.50354 0.50549 0.51098 Alpha virt. eigenvalues -- 0.51660 0.51851 0.52381 0.53136 0.53397 Alpha virt. eigenvalues -- 0.54133 0.54509 0.56369 0.57297 0.58101 Alpha virt. eigenvalues -- 0.58598 0.58688 0.59486 0.59997 0.60710 Alpha virt. eigenvalues -- 0.61131 0.61503 0.61516 0.62304 0.63114 Alpha virt. eigenvalues -- 0.63539 0.63774 0.65021 0.65419 0.66033 Alpha virt. eigenvalues -- 0.66645 0.66785 0.67177 0.67603 0.68195 Alpha virt. eigenvalues -- 0.68595 0.69081 0.70004 0.70407 0.71478 Alpha virt. eigenvalues -- 0.71775 0.72306 0.72486 0.73384 0.74051 Alpha virt. eigenvalues -- 0.74400 0.75640 0.75885 0.76099 0.77067 Alpha virt. eigenvalues -- 0.77544 0.78357 0.78553 0.79275 0.79688 Alpha virt. eigenvalues -- 0.80788 0.81202 0.81916 0.82522 0.82689 Alpha virt. eigenvalues -- 0.83363 0.84017 0.84863 0.85077 0.85685 Alpha virt. eigenvalues -- 0.86492 0.87054 0.87844 0.88537 0.88811 Alpha virt. eigenvalues -- 0.89224 0.90646 0.91269 0.91611 0.92279 Alpha virt. eigenvalues -- 0.93079 0.93637 0.94137 0.94817 0.94903 Alpha virt. eigenvalues -- 0.95522 0.96233 0.96677 0.97192 0.97396 Alpha virt. eigenvalues -- 0.97967 0.98623 0.99094 0.99601 1.00379 Alpha virt. eigenvalues -- 1.00682 1.01726 1.01892 1.02360 1.02768 Alpha virt. eigenvalues -- 1.04257 1.04818 1.04904 1.05061 1.05593 Alpha virt. eigenvalues -- 1.06466 1.07068 1.07603 1.08614 1.09241 Alpha virt. eigenvalues -- 1.10170 1.10530 1.12090 1.12467 1.12815 Alpha virt. eigenvalues -- 1.13664 1.14013 1.15161 1.15241 1.16450 Alpha virt. eigenvalues -- 1.17156 1.17848 1.18154 1.18289 1.19388 Alpha virt. eigenvalues -- 1.20910 1.21155 1.21499 1.21792 1.22123 Alpha virt. eigenvalues -- 1.23300 1.23740 1.23984 1.24626 1.24760 Alpha virt. eigenvalues -- 1.25970 1.26812 1.27323 1.28694 1.29232 Alpha virt. eigenvalues -- 1.29873 1.30083 1.30422 1.31125 1.31705 Alpha virt. eigenvalues -- 1.32152 1.33075 1.33492 1.33914 1.34340 Alpha virt. eigenvalues -- 1.35007 1.35318 1.35950 1.36407 1.37183 Alpha virt. eigenvalues -- 1.37688 1.38255 1.38562 1.39654 1.39892 Alpha virt. eigenvalues -- 1.40317 1.40880 1.41626 1.41737 1.42308 Alpha virt. eigenvalues -- 1.43330 1.43682 1.45021 1.45339 1.45824 Alpha virt. eigenvalues -- 1.47042 1.47565 1.47725 1.47987 1.48545 Alpha virt. eigenvalues -- 1.48922 1.49593 1.50487 1.51126 1.52156 Alpha virt. eigenvalues -- 1.52625 1.53275 1.53407 1.54815 1.55083 Alpha virt. eigenvalues -- 1.55239 1.56054 1.57075 1.57967 1.58296 Alpha virt. eigenvalues -- 1.58559 1.59493 1.59666 1.60990 1.61908 Alpha virt. eigenvalues -- 1.62221 1.63830 1.64280 1.65170 1.65846 Alpha virt. eigenvalues -- 1.66641 1.66863 1.67008 1.67976 1.68349 Alpha virt. eigenvalues -- 1.70243 1.70533 1.72221 1.72737 1.73418 Alpha virt. eigenvalues -- 1.74277 1.75568 1.76507 1.76911 1.78375 Alpha virt. eigenvalues -- 1.79340 1.80414 1.81521 1.82133 1.83618 Alpha virt. eigenvalues -- 1.84081 1.84246 1.84877 1.86461 1.87045 Alpha virt. eigenvalues -- 1.88166 1.88488 1.89332 1.90420 1.91221 Alpha virt. eigenvalues -- 1.91418 1.91534 1.92872 1.94440 1.95175 Alpha virt. eigenvalues -- 1.95404 1.97073 1.97768 1.98246 1.99127 Alpha virt. eigenvalues -- 1.99428 2.00382 2.02273 2.03062 2.03476 Alpha virt. eigenvalues -- 2.04713 2.05743 2.06599 2.07014 2.07871 Alpha virt. eigenvalues -- 2.10395 2.10546 2.11906 2.12821 2.14000 Alpha virt. eigenvalues -- 2.15024 2.15345 2.16449 2.16759 2.16965 Alpha virt. eigenvalues -- 2.17240 2.17824 2.18324 2.18802 2.19507 Alpha virt. eigenvalues -- 2.19868 2.20498 2.21994 2.23815 2.24380 Alpha virt. eigenvalues -- 2.25299 2.25684 2.26188 2.27753 2.28396 Alpha virt. eigenvalues -- 2.28716 2.29792 2.30899 2.31880 2.32561 Alpha virt. eigenvalues -- 2.33687 2.34482 2.35163 2.36683 2.37312 Alpha virt. eigenvalues -- 2.38189 2.39458 2.40412 2.40983 2.41813 Alpha virt. eigenvalues -- 2.43074 2.45121 2.45945 2.48202 2.49188 Alpha virt. eigenvalues -- 2.49799 2.51335 2.51946 2.53403 2.54450 Alpha virt. eigenvalues -- 2.54778 2.56558 2.57841 2.59159 2.59542 Alpha virt. eigenvalues -- 2.60502 2.62263 2.63460 2.63833 2.65066 Alpha virt. eigenvalues -- 2.65969 2.66525 2.67248 2.67755 2.68423 Alpha virt. eigenvalues -- 2.69156 2.70170 2.70787 2.71794 2.72263 Alpha virt. eigenvalues -- 2.72984 2.73607 2.74170 2.75093 2.75186 Alpha virt. eigenvalues -- 2.76031 2.76162 2.76814 2.77008 2.77962 Alpha virt. eigenvalues -- 2.78661 2.78869 2.80132 2.80611 2.81375 Alpha virt. eigenvalues -- 2.82035 2.82739 2.83223 2.83590 2.84438 Alpha virt. eigenvalues -- 2.85005 2.85373 2.86039 2.86280 2.86653 Alpha virt. eigenvalues -- 2.87668 2.88135 2.89233 2.89352 2.90762 Alpha virt. eigenvalues -- 2.91527 2.91931 2.93040 2.93831 2.94285 Alpha virt. eigenvalues -- 2.95385 2.95743 2.96312 2.96961 2.97684 Alpha virt. eigenvalues -- 2.97935 2.98349 2.99128 2.99870 3.00504 Alpha virt. eigenvalues -- 3.01091 3.01415 3.02026 3.02620 3.03220 Alpha virt. eigenvalues -- 3.03533 3.03834 3.04004 3.04537 3.05293 Alpha virt. eigenvalues -- 3.05893 3.06537 3.07129 3.07410 3.07939 Alpha virt. eigenvalues -- 3.08500 3.08804 3.10136 3.11471 3.11977 Alpha virt. eigenvalues -- 3.12075 3.13072 3.13144 3.13530 3.14329 Alpha virt. eigenvalues -- 3.14514 3.15211 3.15766 3.16374 3.17142 Alpha virt. eigenvalues -- 3.17706 3.18604 3.18873 3.19705 3.20114 Alpha virt. eigenvalues -- 3.20857 3.21140 3.21759 3.22129 3.22580 Alpha virt. eigenvalues -- 3.23642 3.24382 3.25147 3.25890 3.26354 Alpha virt. eigenvalues -- 3.26848 3.27101 3.27646 3.28469 3.28692 Alpha virt. eigenvalues -- 3.29285 3.29881 3.30470 3.31360 3.31494 Alpha virt. eigenvalues -- 3.32095 3.33390 3.33868 3.34467 3.34750 Alpha virt. eigenvalues -- 3.35648 3.36269 3.37051 3.37820 3.38023 Alpha virt. eigenvalues -- 3.38729 3.39022 3.39596 3.40486 3.41968 Alpha virt. eigenvalues -- 3.42085 3.42165 3.43700 3.44283 3.44491 Alpha virt. eigenvalues -- 3.44925 3.45780 3.46267 3.46779 3.47210 Alpha virt. eigenvalues -- 3.47948 3.48867 3.49532 3.49610 3.50119 Alpha virt. eigenvalues -- 3.51093 3.51334 3.51973 3.52857 3.53328 Alpha virt. eigenvalues -- 3.54405 3.55240 3.55993 3.56347 3.56952 Alpha virt. eigenvalues -- 3.58189 3.58296 3.59259 3.60190 3.60566 Alpha virt. eigenvalues -- 3.61546 3.62477 3.62894 3.63685 3.64409 Alpha virt. eigenvalues -- 3.65139 3.66468 3.67028 3.67091 3.68118 Alpha virt. eigenvalues -- 3.69038 3.69473 3.70337 3.71102 3.71409 Alpha virt. eigenvalues -- 3.72487 3.73244 3.73926 3.74265 3.74912 Alpha virt. eigenvalues -- 3.76065 3.76411 3.77073 3.77707 3.78850 Alpha virt. eigenvalues -- 3.79117 3.80257 3.80513 3.80553 3.81177 Alpha virt. eigenvalues -- 3.81505 3.83230 3.83628 3.84080 3.84468 Alpha virt. eigenvalues -- 3.84948 3.85231 3.85833 3.87235 3.87957 Alpha virt. eigenvalues -- 3.88284 3.88292 3.89269 3.89938 3.90951 Alpha virt. eigenvalues -- 3.91277 3.91868 3.93353 3.93731 3.94670 Alpha virt. eigenvalues -- 3.94893 3.96075 3.96213 3.97219 3.97843 Alpha virt. eigenvalues -- 3.98216 3.98939 3.99493 4.01144 4.02430 Alpha virt. eigenvalues -- 4.03338 4.03701 4.04255 4.04876 4.05219 Alpha virt. eigenvalues -- 4.06242 4.06900 4.07625 4.07973 4.09146 Alpha virt. eigenvalues -- 4.09749 4.10090 4.10875 4.11426 4.11763 Alpha virt. eigenvalues -- 4.12915 4.13745 4.15098 4.15544 4.16295 Alpha virt. eigenvalues -- 4.16806 4.17421 4.18698 4.19044 4.19855 Alpha virt. eigenvalues -- 4.20349 4.21098 4.21238 4.21932 4.22963 Alpha virt. eigenvalues -- 4.23529 4.23704 4.23811 4.24867 4.25773 Alpha virt. eigenvalues -- 4.26190 4.26358 4.27196 4.28253 4.28953 Alpha virt. eigenvalues -- 4.29079 4.30349 4.30858 4.31429 4.32262 Alpha virt. eigenvalues -- 4.33037 4.34493 4.35155 4.35686 4.36956 Alpha virt. eigenvalues -- 4.37382 4.38346 4.39288 4.40626 4.42367 Alpha virt. eigenvalues -- 4.42721 4.43589 4.44913 4.45757 4.47516 Alpha virt. eigenvalues -- 4.49081 4.50007 4.50315 4.51020 4.51878 Alpha virt. eigenvalues -- 4.52309 4.52693 4.53224 4.53828 4.55563 Alpha virt. eigenvalues -- 4.56700 4.57460 4.59336 4.59573 4.61770 Alpha virt. eigenvalues -- 4.62688 4.63993 4.65155 4.66027 4.67093 Alpha virt. eigenvalues -- 4.68155 4.68443 4.69074 4.69490 4.70935 Alpha virt. eigenvalues -- 4.71256 4.71707 4.72238 4.73176 4.73429 Alpha virt. eigenvalues -- 4.74054 4.75776 4.76888 4.77268 4.77584 Alpha virt. eigenvalues -- 4.80220 4.80797 4.81915 4.82209 4.83977 Alpha virt. eigenvalues -- 4.86200 4.86477 4.88711 4.90185 4.90769 Alpha virt. eigenvalues -- 4.92067 4.93350 4.94402 4.95320 4.96058 Alpha virt. eigenvalues -- 4.96143 4.97780 4.98090 4.99768 5.00486 Alpha virt. eigenvalues -- 5.01552 5.02431 5.02983 5.04703 5.06178 Alpha virt. eigenvalues -- 5.07836 5.11177 5.11249 5.12795 5.13282 Alpha virt. eigenvalues -- 5.14176 5.14765 5.16807 5.17566 5.19074 Alpha virt. eigenvalues -- 5.19881 5.20454 5.22752 5.23971 5.25020 Alpha virt. eigenvalues -- 5.25555 5.26414 5.26849 5.29257 5.30111 Alpha virt. eigenvalues -- 5.30985 5.31390 5.32881 5.33314 5.34842 Alpha virt. eigenvalues -- 5.36076 5.37508 5.38279 5.38685 5.40589 Alpha virt. eigenvalues -- 5.41919 5.43159 5.44378 5.46084 5.47833 Alpha virt. eigenvalues -- 5.50648 5.50905 5.52781 5.54096 5.54600 Alpha virt. eigenvalues -- 5.55109 5.56469 5.57231 5.59413 5.60695 Alpha virt. eigenvalues -- 5.62412 5.63800 5.64809 5.67224 5.68030 Alpha virt. eigenvalues -- 5.69810 5.70738 5.73514 5.74857 5.76157 Alpha virt. eigenvalues -- 5.78928 5.80247 5.84817 5.86585 5.89259 Alpha virt. eigenvalues -- 5.91915 5.94207 5.97053 6.01135 6.04570 Alpha virt. eigenvalues -- 6.05794 6.09415 6.09927 6.18981 6.25147 Alpha virt. eigenvalues -- 6.26086 6.31647 6.36694 6.40845 6.43137 Alpha virt. eigenvalues -- 6.49390 6.58267 6.66834 6.70423 6.78871 Alpha virt. eigenvalues -- 6.81389 6.84021 6.85303 6.90338 6.90836 Alpha virt. eigenvalues -- 6.91509 6.93768 7.07286 7.16637 7.28533 Alpha virt. eigenvalues -- 7.32437 7.42019 7.47356 7.47549 7.58156 Alpha virt. eigenvalues -- 8.13343 8.13414 8.16911 8.19800 8.27322 Alpha virt. eigenvalues -- 10.78226 10.82557 10.97845 22.62695 22.79636 Alpha virt. eigenvalues -- 22.98893 23.06951 23.11192 23.13642 23.15521 Alpha virt. eigenvalues -- 23.20929 23.22165 23.25879 23.27749 23.29070 Alpha virt. eigenvalues -- 23.34754 23.40662 23.49755 23.55666 24.02100 Alpha virt. eigenvalues -- 24.05865 24.84392 44.24997 44.31503 44.45413 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.367830 0.049971 0.222542 -0.267067 0.142560 0.299411 2 C 0.049971 6.274919 -0.323553 0.316343 -0.277449 0.148901 3 C 0.222542 -0.323553 5.758379 -0.005222 0.284386 -0.264957 4 C -0.267067 0.316343 -0.005222 5.524666 0.125125 0.172822 5 C 0.142560 -0.277449 0.284386 0.125125 5.253821 0.276911 6 C 0.299411 0.148901 -0.264957 0.172822 0.276911 5.161365 7 C -0.077326 0.209373 -0.040896 -0.005213 -0.001813 0.004236 8 O 0.037064 -0.136799 0.003798 -0.000400 0.000547 0.000621 9 C -0.003807 0.006369 0.001076 0.000119 -0.000049 0.000053 10 C 0.000888 -0.004465 0.003503 -0.000294 0.000112 -0.000207 11 C 0.026961 0.071783 -0.086800 0.013229 -0.003262 0.002173 12 C -0.007786 -0.044408 -0.009099 -0.005921 0.001555 -0.000735 13 O 0.005407 -0.159406 0.370732 -0.079354 0.011452 -0.002054 14 H 0.438372 -0.062003 0.016765 -0.007385 0.013851 -0.038117 15 H -0.012492 0.041365 -0.111097 0.455024 -0.075917 0.024328 16 H 0.009041 -0.003874 0.011129 -0.036714 0.426879 -0.037445 17 H -0.000160 -0.000106 -0.000004 -0.000004 -0.000000 0.000004 18 H 0.001789 -0.003164 0.000768 -0.000090 0.000016 0.000028 19 H -0.001141 0.003191 -0.000043 0.000010 -0.000008 -0.000064 20 H -0.000510 0.004299 -0.000158 0.000112 -0.000019 0.000039 21 H -0.044800 0.012916 -0.004631 0.012186 -0.040574 0.434438 22 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0.429154 -0.000012 -0.010271 -0.035603 -0.024409 12 C -0.001132 -0.014025 0.000014 0.004475 0.403667 0.194935 13 O 0.000006 -0.000593 0.000013 -0.000025 -0.013635 0.004870 14 H -0.000990 -0.000038 -0.004228 0.000463 -0.000047 0.000063 15 H 0.000000 0.000002 0.000004 0.000000 0.000150 -0.001514 16 H -0.000000 0.000000 -0.003927 0.000000 0.000001 0.000013 17 H 0.001262 -0.007404 0.000000 -0.002837 0.000152 0.002024 18 H -0.012061 0.005365 -0.000002 0.008762 0.001640 -0.003955 19 H 0.594213 -0.000338 0.000002 -0.046906 -0.000071 0.000031 20 H -0.000338 0.564570 -0.000000 0.003417 0.002925 -0.014743 21 H 0.000002 -0.000000 0.494354 -0.000000 0.000000 -0.000004 22 H -0.046906 0.003417 -0.000000 0.638874 0.000122 -0.000465 23 H -0.000071 0.002925 0.000000 0.000122 0.475088 -0.023058 24 C 0.000031 -0.014743 -0.000004 -0.000465 -0.023058 5.372627 25 C -0.000006 0.000459 0.000000 0.000018 -0.004643 0.225493 26 C -0.000007 0.000498 -0.000000 0.000112 0.013953 0.254405 27 C 0.000000 -0.000112 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-0.003371 -0.000836 0.000253 -0.000101 -0.000185 3 C -0.000815 0.004727 0.000144 0.000133 -0.000217 0.000232 4 C 0.000701 0.000273 -0.000267 0.000995 -0.000042 0.000003 5 C -0.000143 0.000007 0.000056 -0.000123 0.000003 0.000001 6 C 0.000053 -0.000005 -0.000014 0.000033 -0.000001 -0.000000 7 C -0.001575 -0.000558 0.000394 0.000003 0.000023 -0.000184 8 O 0.000043 0.000154 0.000001 0.000001 0.000000 0.000024 9 C -0.000028 0.000338 -0.000000 0.000008 -0.000019 0.000153 10 C 0.000576 -0.003582 0.000287 -0.000012 0.000281 -0.001100 11 C 0.010092 -0.025037 -0.003463 0.000627 -0.000520 -0.000560 12 C -0.023656 -0.102519 -0.027812 -0.002915 0.014101 -0.001977 13 O 0.000732 0.000682 0.000627 -0.000735 0.000222 -0.000150 14 H -0.000001 -0.000000 0.000000 -0.000001 0.000000 0.000000 15 H 0.000537 -0.000052 -0.000179 0.000095 -0.000006 -0.000001 16 H -0.000002 0.000000 0.000000 -0.000001 0.000000 0.000000 17 H 0.000237 0.000037 0.000006 -0.000000 -0.000116 0.000399 18 H 0.000123 0.000940 -0.000044 0.000020 0.000023 0.000050 19 H -0.000006 -0.000007 0.000000 -0.000000 -0.000001 -0.000010 20 H 0.000459 0.000498 -0.000112 0.000034 0.001321 0.002485 21 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000018 0.000112 -0.000001 0.000000 0.000017 0.000120 23 H -0.004643 0.013953 -0.001335 0.004314 -0.001226 0.000219 24 C 0.225493 0.254405 0.071855 -0.041242 0.061897 -0.019662 25 C 5.197108 0.021539 0.308138 0.426194 -0.100348 0.001393 26 C 0.021539 5.331223 -0.107663 0.009285 0.217400 0.408581 27 C 0.308138 -0.107663 5.174199 -0.031864 0.097611 0.001865 28 H 0.426194 0.009285 -0.031864 0.482684 -0.004249 -0.000274 29 C -0.100348 0.217400 0.097611 -0.004249 5.342180 -0.011500 30 H 0.001393 0.408581 0.001865 -0.000274 -0.011500 0.462366 31 C 0.070640 0.151721 0.282548 0.012087 0.168463 0.001006 32 H -0.031726 -0.006150 0.435661 -0.006546 0.016777 0.000058 33 H -0.000140 -0.025633 0.003637 0.000025 0.433336 -0.002579 34 H 0.000800 0.000910 0.000268 -0.000455 -0.000211 0.000142 35 Cl -0.036803 0.006119 0.031126 0.005313 0.000374 0.000132 36 H 0.000121 0.000623 -0.000012 0.000003 0.000003 0.000165 37 O 0.001838 0.013363 -0.050889 -0.000134 -0.082501 -0.000075 38 C -0.000305 -0.005684 0.001676 0.000022 -0.007511 -0.000095 39 H 0.000105 0.000509 -0.001065 0.000000 -0.000949 0.000002 40 H -0.000502 -0.002629 0.002962 -0.000003 0.004884 -0.000031 41 H 0.000011 -0.001408 0.001199 -0.000001 0.003568 0.000010 31 32 33 34 35 36 1 C -0.000003 0.000000 0.000000 0.001122 -0.000558 0.003826 2 C 0.000062 -0.000003 0.000001 0.009508 0.000659 -0.072648 3 C 0.000109 -0.000001 -0.000004 -0.028689 -0.005575 0.009013 4 C 0.000024 -0.000003 -0.000000 -0.013955 -0.006074 0.000739 5 C -0.000003 0.000000 0.000000 0.004016 -0.005962 -0.000280 6 C 0.000001 -0.000000 -0.000000 -0.000765 0.000641 0.000840 7 C -0.000060 0.000000 0.000002 -0.003952 0.001082 0.419161 8 O 0.000000 0.000000 -0.000000 -0.000003 -0.000000 -0.031484 9 C -0.000000 0.000000 0.000000 -0.000025 0.000003 0.000080 10 C 0.000043 -0.000002 -0.000003 0.000033 -0.000001 0.006624 11 C -0.000355 0.000022 0.000121 -0.001635 -0.000151 -0.063313 12 C -0.003360 -0.000481 -0.000593 0.002661 -0.013778 0.007993 13 O 0.000073 0.000000 -0.000002 0.313459 -0.055223 0.003376 14 H -0.000000 0.000000 0.000000 0.000039 -0.000002 0.001833 15 H 0.000015 -0.000002 -0.000000 0.000362 0.041063 0.000082 16 H -0.000000 0.000000 0.000000 -0.000026 -0.000184 -0.000001 17 H -0.000016 0.000000 0.000003 0.000002 -0.000000 -0.000136 18 H 0.000020 -0.000001 -0.000001 0.000001 -0.000000 0.000569 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.001540 20 H 0.000019 -0.000000 0.000004 -0.000230 0.000006 -0.007247 21 H 0.000000 -0.000000 -0.000000 -0.000008 0.000002 0.000010 22 H 0.000001 -0.000000 -0.000000 0.000001 -0.000000 0.007070 23 H 0.000639 -0.000074 0.000000 -0.000438 -0.000585 0.000753 24 C -0.124143 0.012404 0.008146 -0.000289 0.021364 0.000135 25 C 0.070640 -0.031726 -0.000140 0.000800 -0.036803 0.000121 26 C 0.151721 -0.006150 -0.025633 0.000910 0.006119 0.000623 27 C 0.282548 0.435661 0.003637 0.000268 0.031126 -0.000012 28 H 0.012087 -0.006546 0.000025 -0.000455 0.005313 0.000003 29 C 0.168463 0.016777 0.433336 -0.000211 0.000374 0.000003 30 H 0.001006 0.000058 -0.002579 0.000142 0.000132 0.000165 31 C 4.909857 -0.068180 -0.038693 0.000036 -0.006608 0.000006 32 H -0.068180 0.485829 -0.000012 0.000007 0.000724 0.000000 33 H -0.038693 -0.000012 0.471430 -0.000003 0.000007 -0.000001 34 H 0.000036 0.000007 -0.000003 0.391722 0.090937 0.000108 35 Cl -0.006608 0.000724 0.000007 0.090937 17.751129 0.000003 36 H 0.000006 0.000000 -0.000001 0.000108 0.000003 0.606470 37 O 0.403754 0.010558 -0.007897 -0.000000 -0.000024 0.000000 38 C -0.056918 -0.000430 0.003515 -0.000000 -0.000021 0.000000 39 H 0.003244 -0.000215 -0.000510 -0.000000 0.000000 0.000000 40 H -0.008753 0.000172 0.001674 0.000000 0.000001 0.000000 41 H -0.007082 0.000118 0.000977 -0.000000 0.000000 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000002 -0.000000 -0.000001 0.000002 12 C 0.000091 0.000068 -0.000001 0.000006 -0.000008 13 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H 0.000000 0.000001 0.000000 -0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.001935 0.000870 -0.000074 0.000425 0.000077 25 C 0.001838 -0.000305 0.000105 -0.000502 0.000011 26 C 0.013363 -0.005684 0.000509 -0.002629 -0.001408 27 C -0.050889 0.001676 -0.001065 0.002962 0.001199 28 H -0.000134 0.000022 0.000000 -0.000003 -0.000001 29 C -0.082501 -0.007511 -0.000949 0.004884 0.003568 30 H -0.000075 -0.000095 0.000002 -0.000031 0.000010 31 C 0.403754 -0.056918 0.003244 -0.008753 -0.007082 32 H 0.010558 -0.000430 -0.000215 0.000172 0.000118 33 H -0.007897 0.003515 -0.000510 0.001674 0.000977 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000024 -0.000021 0.000000 0.000001 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.818404 0.231660 -0.027264 -0.037030 -0.036578 38 C 0.231660 4.763443 0.404179 0.408813 0.410278 39 H -0.027264 0.404179 0.518216 -0.018953 -0.018650 40 H -0.037030 0.408813 -0.018953 0.542975 -0.032383 41 H -0.036578 0.410278 -0.018650 -0.032383 0.539810 Mulliken charges: 1 1 C -0.190847 2 C -0.038556 3 C 0.176001 4 C -0.195339 5 C -0.135946 6 C -0.182765 7 C 0.186452 8 O -0.354093 9 C 0.026998 10 C -0.184055 11 C 0.046852 12 C 0.106555 13 O -0.381805 14 H 0.143995 15 H 0.108321 16 H 0.148787 17 H 0.107032 18 H 0.102313 19 H 0.099990 20 H 0.084914 21 H 0.144753 22 H 0.084626 23 H 0.180696 24 C 0.005017 25 C -0.068675 26 C -0.152945 27 C -0.188739 28 H 0.146536 29 C -0.152977 30 H 0.158982 31 C 0.309807 32 H 0.151495 33 H 0.153192 34 H 0.234553 35 Cl -0.819138 36 H 0.107056 37 O -0.235337 38 C -0.153563 39 H 0.141424 40 H 0.138374 41 H 0.140060 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.046852 2 C -0.038556 3 C 0.176001 4 C -0.087018 5 C 0.012841 6 C -0.038013 7 C 0.293508 8 O -0.354093 9 C 0.211614 10 C 0.025291 11 C 0.131766 12 C 0.287250 13 O -0.147252 24 C 0.005017 25 C 0.077862 26 C 0.006037 27 C -0.037244 29 C 0.000216 31 C 0.309807 35 Cl -0.819138 37 O -0.235337 38 C 0.266296 Electronic spatial extent (au): = 8735.0555 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.3028 Y= 16.1000 Z= 2.7289 Tot= 17.8882 Quadrupole moment (field-independent basis, Debye-Ang): XX= -96.0464 YY= -172.6046 ZZ= -134.5202 XY= -14.6695 XZ= 9.6462 YZ= -13.9426 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 38.3440 YY= -38.2142 ZZ= -0.1298 XY= -14.6695 XZ= 9.6462 YZ= -13.9426 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -347.8704 YYY= 388.4677 ZZZ= 21.2992 XYY= 48.9315 XXY= 75.1071 XXZ= -12.1958 XZZ= -25.6488 YZZ= 70.9039 YYZ= 45.5909 XYZ= 15.6768 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6074.8836 YYYY= -3813.9558 ZZZZ= -570.0180 XXXY= -156.0046 XXXZ= 399.0543 YYYX= -163.5097 YYYZ= -137.7017 ZZZX= -22.3352 ZZZY= -26.6259 XXYY= -1850.9652 XXZZ= -1390.0451 YYZZ= -657.6081 XXYZ= -54.2883 YYXZ= 3.1100 ZZXY= 21.0087 N-N= 1.903673077013D+03 E-N=-7.052986837051D+03 KE= 1.378342807947D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 591.874 25.425 365.654 23.255 -30.694 286.471 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53941 LenP2D= 109323. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044155 0.000028295 0.000022273 2 6 -0.000011367 0.000006185 -0.000017701 3 6 -0.000001751 -0.000009534 -0.000011275 4 6 -0.000002694 0.000013255 0.000034569 5 6 -0.000033717 0.000035832 0.000073910 6 6 -0.000045671 0.000052770 0.000072122 7 6 -0.000022191 -0.000012519 -0.000068907 8 8 -0.000046561 0.000002589 -0.000155891 9 6 0.000034512 -0.000005907 -0.000049153 10 6 0.000078296 -0.000027152 0.000034028 11 6 0.000004824 0.000021261 -0.000005771 12 6 -0.000000535 0.000005949 -0.000012549 13 8 0.000020787 -0.000028797 -0.000046962 14 1 -0.000054351 0.000041647 0.000018549 15 1 0.000007614 0.000000994 0.000036863 16 1 -0.000034492 0.000052923 0.000113438 17 1 0.000104969 -0.000033615 0.000119522 18 1 0.000145159 -0.000064264 -0.000027195 19 1 0.000076317 -0.000046564 -0.000076693 20 1 -0.000009719 0.000060303 0.000032875 21 1 -0.000068495 0.000068898 0.000105556 22 1 -0.000030786 0.000014725 0.000019694 23 1 0.000000289 -0.000015233 -0.000038925 24 6 -0.000004818 0.000006743 -0.000009979 25 6 0.000013391 -0.000029319 -0.000040403 26 6 -0.000009575 0.000039113 0.000020726 27 6 0.000010499 -0.000043359 -0.000040503 28 1 0.000017948 -0.000052598 -0.000066044 29 6 -0.000014112 0.000027920 0.000023752 30 1 -0.000023843 0.000068902 0.000048144 31 6 0.000005437 -0.000012117 -0.000010464 32 1 0.000024655 -0.000072702 -0.000067282 33 1 -0.000017987 0.000053947 0.000049522 34 1 0.000018466 -0.000027660 -0.000052341 35 17 0.000013608 -0.000032698 -0.000056424 36 1 -0.000077235 -0.000069306 -0.000035097 37 8 0.000006965 -0.000024707 -0.000017410 38 6 -0.000006038 0.000000181 0.000011627 39 1 0.000003788 -0.000027432 0.000001187 40 1 -0.000020661 -0.000013188 0.000060786 41 1 -0.000006775 0.000046240 0.000007827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155891 RMS 0.000045933 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 40 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 3.09725 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.139838 -0.359494 0.345281 2 6 0 2.907277 -0.317072 -0.297624 3 6 0 2.207131 -1.514980 -0.489824 4 6 0 2.725226 -2.726784 -0.039096 5 6 0 3.962706 -2.747062 0.591550 6 6 0 4.672017 -1.566664 0.786778 7 6 0 2.319052 0.955003 -0.849107 8 8 0 3.147329 2.063534 -0.510047 9 6 0 2.338106 3.185643 -0.173021 10 6 0 1.112702 2.588651 0.500926 11 6 0 0.860799 1.346283 -0.394893 12 6 0 0.096177 0.346689 0.351166 13 8 0 1.000151 -1.412197 -1.100970 14 1 0 4.680769 0.562889 0.493095 15 1 0 2.154187 -3.632273 -0.187698 16 1 0 4.370941 -3.689583 0.931103 17 1 0 0.251120 3.251401 0.514728 18 1 0 1.347611 2.290310 1.522310 19 1 0 2.918902 3.835100 0.478386 20 1 0 0.316181 1.670982 -1.276676 21 1 0 5.635067 -1.584537 1.277882 22 1 0 2.054040 3.740982 -1.073207 23 1 0 0.641807 -0.190119 1.118268 24 6 0 -1.274988 0.152292 0.320104 25 6 0 -1.863581 -0.736725 1.267200 26 6 0 -2.129935 0.788304 -0.621123 27 6 0 -3.209264 -0.949732 1.291925 28 1 0 -1.221760 -1.239317 1.976256 29 6 0 -3.478006 0.563625 -0.618053 30 1 0 -1.713965 1.454089 -1.361546 31 6 0 -4.035412 -0.307537 0.345288 32 1 0 -3.666618 -1.614401 2.009525 33 1 0 -4.105473 1.048485 -1.347628 34 1 0 0.433682 -2.231196 -0.962724 35 17 0 -0.808390 -3.707556 -0.641668 36 1 0 2.271687 0.862299 -1.939084 37 8 0 -5.326109 -0.583391 0.427857 38 6 0 -6.252717 0.002589 -0.504330 39 1 0 -7.226037 -0.378771 -0.218025 40 1 0 -6.238376 1.087941 -0.423218 41 1 0 -6.013871 -0.307698 -1.520067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390804 0.000000 3 C 2.401646 1.400760 0.000000 4 C 2.784409 2.430368 1.392855 0.000000 5 C 2.406762 2.794533 2.401966 1.389058 0.000000 6 C 1.391184 2.419032 2.776337 2.412040 1.390890 7 C 2.543566 1.506093 2.498486 3.791655 4.299114 8 O 2.754583 2.402089 3.700020 4.831884 5.002018 9 C 4.010346 3.550844 4.713107 5.926600 6.198458 10 C 4.228397 3.507336 4.361095 5.580834 6.049841 11 C 3.769567 2.638992 3.163613 4.493612 5.229758 12 C 4.104866 2.960370 2.937551 4.063304 4.957734 13 O 3.613511 2.341323 1.356785 2.414871 3.663772 14 H 1.079466 2.131864 3.376767 3.863848 3.388375 15 H 3.864966 3.401439 2.139395 1.080778 2.159067 16 H 3.389113 3.876327 3.380829 2.139309 1.081803 17 H 5.309370 4.522067 5.249143 6.493583 7.054314 18 H 4.025344 3.541632 4.389499 5.432039 5.751535 19 H 4.370700 4.224081 5.483375 6.585105 6.665372 20 H 4.623195 3.409498 3.787503 5.164827 6.025489 21 H 2.146201 3.395515 3.857507 3.392098 2.149257 22 H 4.814206 4.218691 5.290455 6.584214 6.964851 23 H 3.586422 2.674550 2.606043 3.480631 4.224188 24 C 5.439017 4.253614 3.944735 4.941641 5.992778 25 C 6.085498 5.038439 4.501502 5.169516 6.200289 26 C 6.446816 5.167205 4.912484 6.022225 7.147704 27 C 7.433291 6.351298 5.729875 6.336221 7.426848 28 H 5.672822 4.803125 4.232593 4.674709 5.573993 29 C 7.733803 6.453691 6.054571 7.045713 8.233346 30 H 6.361553 5.062096 4.995024 6.239791 7.327267 31 C 8.175416 6.972400 6.412853 7.190740 8.365514 32 H 8.079930 7.086754 6.384165 6.803669 7.842204 33 H 8.534255 7.221212 6.867034 7.913492 9.124807 34 H 4.353130 3.197639 1.970208 2.519895 3.890488 35 Cl 6.055456 5.041818 3.731463 3.716376 5.020631 36 H 3.193915 2.118793 2.784956 4.086217 4.721350 37 O 9.468955 8.269576 7.645895 8.344830 9.538887 38 C 10.433511 9.167900 8.594898 9.395179 10.635620 39 H 11.379842 10.133814 9.505235 10.226085 11.465260 40 H 10.506807 9.253799 8.837773 9.749146 10.945277 41 H 10.323760 9.004517 8.372802 9.187877 10.485300 6 7 8 9 10 6 C 0.000000 7 C 3.817246 0.000000 8 O 4.145451 1.424726 0.000000 9 C 5.380778 2.330925 1.423923 0.000000 10 C 5.478784 2.438581 2.331849 1.520599 0.000000 11 C 4.940343 1.576677 2.399151 2.369580 1.552232 12 C 4.978854 2.598437 3.605381 3.655226 2.466200 13 O 4.131592 2.721502 4.127986 4.877638 4.311093 14 H 2.149727 2.744625 2.368473 3.579192 4.103032 15 H 3.399384 4.637645 5.790722 6.820412 6.344982 16 H 2.149014 5.380667 6.055782 7.253981 7.086423 17 H 6.544624 3.377845 3.293815 2.198371 1.087084 18 H 5.144797 2.889699 2.724130 2.157973 1.089685 19 H 5.687492 3.227540 2.041476 1.087864 2.194653 20 H 5.806332 2.169546 2.959259 2.756888 2.153237 21 H 1.081188 4.687142 4.763816 5.977431 6.202495 22 H 6.203585 2.807514 2.079967 1.095186 2.166075 23 H 4.271692 2.827547 3.742726 3.992572 2.885207 24 C 6.208016 3.863745 4.888648 4.743294 3.416080 25 C 6.605577 4.983485 6.009099 5.925654 4.528085 26 C 7.334481 4.457943 5.430291 5.090326 3.874911 27 C 7.921513 6.226902 7.261759 7.072532 5.641384 28 H 6.021514 5.033396 6.014937 6.072258 4.720133 29 C 8.540173 5.814847 6.793854 6.395326 5.140763 30 H 7.383834 4.095962 4.972791 4.564006 3.570165 31 C 8.809066 6.587853 7.612184 7.286473 5.908909 32 H 8.427943 7.113499 8.142808 7.991285 6.540903 33 H 9.404202 6.444516 7.371227 6.889619 5.746182 34 H 4.633124 3.703970 5.100343 5.795913 5.082742 35 Cl 6.054646 5.618130 6.997894 7.591855 6.681193 36 H 4.369413 1.094937 2.062004 2.919130 3.205805 37 O 10.052770 7.902265 8.926647 8.561943 7.178125 38 C 11.112126 8.631407 9.623325 9.167543 7.870683 39 H 11.999350 9.658464 10.660996 10.206856 8.880149 40 H 11.293702 8.569051 9.436672 8.832836 7.559399 41 H 11.004305 8.454715 9.516852 9.152786 7.953697 11 12 13 14 15 11 C 0.000000 12 C 1.463024 0.000000 13 O 2.850820 2.453477 0.000000 14 H 3.999300 4.591881 4.470902 0.000000 15 H 5.147990 4.511976 2.663570 4.944339 0.000000 16 H 6.280072 5.907743 4.547311 4.286183 2.483747 17 H 2.197407 2.913436 4.992062 5.181733 7.176353 18 H 2.191767 2.591395 4.550922 3.892712 6.217048 19 H 3.345536 4.489205 5.806039 3.716417 7.535922 20 H 1.086084 2.109981 3.163017 4.838345 5.717399 21 H 5.846495 5.938664 5.212589 2.477501 4.296239 22 H 2.760167 4.169328 5.259916 4.410588 7.426914 23 H 2.167521 1.083661 2.558692 4.155849 3.980109 24 C 2.549200 1.385225 3.105372 5.972400 5.132255 25 C 3.811000 2.419412 3.776964 6.716901 5.161724 26 C 3.050740 2.468997 3.856150 6.904925 6.171148 27 C 4.968143 3.673101 4.864051 8.073337 6.176724 28 H 4.079795 2.625508 3.799487 6.347249 4.669685 29 C 4.414474 3.709613 4.918431 8.234091 7.036502 30 H 2.752353 2.726963 3.955997 6.717630 6.497045 31 C 5.220716 4.183070 5.354328 8.760782 7.046211 32 H 5.919830 4.555728 5.612023 8.758940 6.540747 33 H 5.065594 4.586096 5.673023 8.990112 7.901789 34 H 3.647357 2.913024 1.005365 5.288106 2.350281 35 Cl 5.328075 4.270933 2.958116 7.046649 2.998103 36 H 2.146945 3.200616 2.737256 3.436396 4.825178 37 O 6.532871 5.502011 6.560930 10.072528 8.101199 38 C 7.240139 6.415508 7.413615 10.993176 9.164525 39 H 8.270671 7.380046 8.337729 11.965134 9.928484 40 H 7.103931 6.424616 7.688063 10.970097 9.631771 41 H 7.159802 6.423584 7.112810 10.917238 8.918811 16 17 18 19 20 16 H 0.000000 17 H 8.082299 0.000000 18 H 6.726751 1.772346 0.000000 19 H 7.676863 2.731133 2.438259 0.000000 20 H 7.074674 2.389788 3.046594 3.812847 0.000000 21 H 2.479816 7.277059 5.784156 6.114671 6.739043 22 H 8.037325 2.451887 3.056174 1.778844 2.710434 23 H 5.117394 3.515816 2.610353 4.668726 3.050489 24 C 6.856372 3.459965 3.590884 5.583622 2.718077 25 C 6.906635 4.576388 4.420382 6.663028 4.125496 26 C 8.045015 3.609214 4.352431 5.998553 2.681857 27 C 8.068239 5.497982 5.596075 7.817344 5.088675 28 H 6.194712 4.946918 4.389306 6.718512 4.627815 29 C 9.060664 4.734312 5.554203 7.268091 4.006979 30 H 8.290939 3.257651 4.288256 5.524311 2.043462 31 C 9.080099 5.573967 6.091891 8.095779 5.047937 32 H 8.370886 6.423326 6.373903 8.683923 6.120094 33 H 9.974542 5.225046 6.286080 7.774406 4.465821 34 H 4.606026 5.681115 5.239721 6.712157 3.916550 35 Cl 5.412892 7.133506 6.730939 8.487572 5.531416 36 H 5.776199 3.976392 3.856732 3.885948 2.217376 37 O 10.194826 6.768949 7.348097 9.354455 6.310553 38 C 11.338197 7.341196 8.191821 9.988617 6.821325 39 H 12.114944 8.344037 9.146595 11.007337 7.887159 40 H 11.713946 6.904626 7.923255 9.602890 6.635552 41 H 11.193288 7.487168 8.378373 10.047439 6.636564 21 22 23 24 25 21 H 0.000000 22 H 6.834656 0.000000 23 H 5.186764 4.717047 0.000000 24 C 7.189073 5.089444 2.104380 0.000000 25 C 7.546431 6.393365 2.568643 1.426108 0.000000 26 C 8.338576 5.140850 3.415457 1.421743 2.441807 27 C 8.867094 7.436331 3.929111 2.429056 1.362661 28 H 6.900941 6.695781 2.304310 2.163851 1.080414 29 C 9.552867 6.395803 4.533850 2.429531 2.802045 30 H 8.379026 4.417112 3.795070 2.171479 3.425252 31 C 9.798909 7.448763 4.742116 2.798574 2.398119 32 H 9.330463 8.420766 4.624440 3.419831 2.138295 33 H 10.426131 6.727885 5.491033 3.405310 3.879482 34 H 5.700253 6.189077 2.922300 3.200971 3.533189 35 Cl 7.050533 7.991274 4.191993 4.005140 3.685518 36 H 5.258155 3.013956 3.620980 4.264615 5.471524 37 O 11.039575 8.684469 6.020578 4.118789 3.566106 38 C 12.124960 9.126961 7.085508 5.047761 4.790555 39 H 13.003830 10.189383 7.982746 5.998882 5.575836 40 H 12.288796 8.730709 7.165650 5.105212 5.032469 41 H 12.048095 9.037847 7.160495 5.104394 5.017752 26 27 28 29 30 26 C 0.000000 27 C 2.800976 0.000000 28 H 3.417954 2.121872 0.000000 29 C 1.366669 2.451629 3.882227 0.000000 30 H 1.079132 3.880100 4.317131 2.111290 0.000000 31 C 2.401179 1.411048 3.383032 1.413383 3.377237 32 H 3.880038 1.079773 2.473686 3.418119 4.959093 33 H 2.120909 3.429766 4.959641 1.077536 2.425700 34 H 3.975702 4.471761 3.515952 4.819868 4.284013 35 Cl 4.686114 4.136251 3.621685 5.036903 5.289694 36 H 4.595299 6.615413 5.652509 5.907055 4.070526 37 O 3.632828 2.315567 4.435477 2.413517 4.516733 38 C 4.198610 3.660062 5.745100 2.833146 4.841688 39 H 5.243549 4.329019 6.450329 3.885340 5.920300 40 H 4.124104 4.033528 6.028270 2.816471 4.635172 41 H 4.134523 4.023099 6.004708 2.829036 4.649539 31 32 33 34 35 31 C 0.000000 32 H 2.147926 0.000000 33 H 2.170177 4.307439 0.000000 34 H 5.038270 5.101682 5.613233 0.000000 35 Cl 4.790395 4.424883 5.830013 1.955878 0.000000 36 H 6.809286 7.549107 6.407234 3.728438 5.661602 37 O 1.322427 2.513676 2.702836 6.150136 5.595898 38 C 2.394676 3.952472 2.532925 7.064549 6.589745 39 H 3.240753 4.377010 3.612614 7.915639 7.241993 40 H 2.718641 4.453631 2.324945 7.471553 7.247707 41 H 2.719164 4.435662 2.347542 6.751401 6.279144 36 37 38 39 40 36 H 0.000000 37 O 8.088197 0.000000 38 C 8.686949 1.439079 0.000000 39 H 9.731857 2.017116 1.083862 0.000000 40 H 8.646961 2.085644 1.088473 1.780119 0.000000 41 H 8.378242 2.084091 1.088599 1.780368 1.789215 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3956921 0.1590988 0.1219525 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1903.6642535502 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1903.5731019436 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53949 LenP2D= 109336. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.09D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000109 -0.000617 -0.002872 Rot= 1.000000 0.000134 0.000018 -0.000068 Ang= 0.02 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26712768. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 2973. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2540 492. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 2973. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2977 1937. Error on total polarization charges = 0.01953 SCF Done: E(RB3LYP) = -1383.68626889 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.64924283D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41771 -19.20484 -19.15331 -19.14353 -10.29086 Alpha occ. eigenvalues -- -10.25885 -10.24725 -10.24053 -10.23787 -10.22808 Alpha occ. eigenvalues -- -10.22355 -10.21978 -10.21760 -10.21257 -10.20866 Alpha occ. eigenvalues -- -10.20288 -10.19520 -10.18514 -10.17859 -10.17752 Alpha occ. eigenvalues -- -10.17375 -10.17170 -9.35053 -7.10688 -7.10613 Alpha occ. eigenvalues -- -7.10607 -1.11725 -1.06123 -1.05638 -0.90401 Alpha occ. eigenvalues -- -0.86187 -0.85100 -0.80098 -0.79514 -0.78929 Alpha occ. eigenvalues -- -0.75212 -0.74422 -0.72881 -0.71009 -0.68949 Alpha occ. eigenvalues -- -0.65594 -0.63969 -0.62847 -0.61121 -0.60845 Alpha occ. eigenvalues -- -0.57784 -0.56955 -0.54734 -0.54353 -0.52657 Alpha occ. eigenvalues -- -0.50915 -0.50192 -0.49714 -0.49372 -0.47867 Alpha occ. eigenvalues -- -0.47336 -0.46530 -0.45872 -0.44876 -0.44286 Alpha occ. eigenvalues -- -0.43393 -0.43308 -0.42243 -0.41981 -0.41519 Alpha occ. eigenvalues -- -0.40383 -0.39430 -0.38743 -0.37958 -0.37170 Alpha occ. eigenvalues -- -0.36764 -0.36206 -0.35644 -0.34737 -0.34245 Alpha occ. eigenvalues -- -0.33701 -0.30015 -0.28298 -0.27577 -0.25952 Alpha occ. eigenvalues -- -0.25627 -0.25062 -0.24960 -0.23229 Alpha virt. eigenvalues -- -0.13137 -0.04203 -0.01907 -0.00678 -0.00204 Alpha virt. eigenvalues -- 0.03021 0.04173 0.04526 0.05178 0.05839 Alpha virt. eigenvalues -- 0.06353 0.07213 0.07497 0.08635 0.09010 Alpha virt. eigenvalues -- 0.09233 0.09648 0.09817 0.10485 0.11021 Alpha virt. eigenvalues -- 0.11489 0.11905 0.12128 0.12369 0.12738 Alpha virt. eigenvalues -- 0.13575 0.13792 0.14288 0.14489 0.15275 Alpha virt. eigenvalues -- 0.15778 0.16581 0.17288 0.17639 0.18348 Alpha virt. eigenvalues -- 0.18877 0.19468 0.19581 0.19919 0.20488 Alpha virt. eigenvalues -- 0.21095 0.21389 0.21883 0.21977 0.22374 Alpha virt. eigenvalues -- 0.22897 0.23062 0.23749 0.24254 0.24584 Alpha virt. eigenvalues -- 0.25055 0.25445 0.25700 0.26940 0.27332 Alpha virt. eigenvalues -- 0.27899 0.28059 0.28814 0.29018 0.29954 Alpha virt. eigenvalues -- 0.30238 0.31034 0.31240 0.31687 0.32005 Alpha virt. eigenvalues -- 0.32485 0.33055 0.33461 0.33596 0.33775 Alpha virt. eigenvalues -- 0.34821 0.35205 0.35503 0.36138 0.36210 Alpha virt. eigenvalues -- 0.36805 0.37185 0.37356 0.37761 0.37885 Alpha virt. eigenvalues -- 0.38404 0.38796 0.39103 0.39670 0.39811 Alpha virt. eigenvalues -- 0.40420 0.40751 0.40936 0.41457 0.41828 Alpha virt. eigenvalues -- 0.42142 0.42290 0.42523 0.43244 0.43405 Alpha virt. eigenvalues -- 0.43595 0.43942 0.44247 0.44403 0.44750 Alpha virt. eigenvalues -- 0.45367 0.45783 0.45987 0.46396 0.46636 Alpha virt. eigenvalues -- 0.46815 0.47654 0.48453 0.48785 0.49059 Alpha virt. eigenvalues -- 0.49549 0.50045 0.50344 0.50552 0.51071 Alpha virt. eigenvalues -- 0.51652 0.51872 0.52367 0.53153 0.53391 Alpha virt. eigenvalues -- 0.54157 0.54493 0.56343 0.57289 0.58092 Alpha virt. eigenvalues -- 0.58580 0.58702 0.59477 0.59989 0.60706 Alpha virt. eigenvalues -- 0.61116 0.61494 0.61507 0.62291 0.63111 Alpha virt. eigenvalues -- 0.63544 0.63763 0.64995 0.65435 0.66043 Alpha virt. eigenvalues -- 0.66641 0.66765 0.67166 0.67596 0.68185 Alpha virt. eigenvalues -- 0.68570 0.69071 0.69965 0.70411 0.71478 Alpha virt. eigenvalues -- 0.71754 0.72296 0.72458 0.73398 0.74044 Alpha virt. eigenvalues -- 0.74398 0.75657 0.75914 0.76102 0.77042 Alpha virt. eigenvalues -- 0.77556 0.78377 0.78561 0.79256 0.79681 Alpha virt. eigenvalues -- 0.80795 0.81186 0.81928 0.82506 0.82726 Alpha virt. eigenvalues -- 0.83330 0.84013 0.84864 0.85060 0.85728 Alpha virt. eigenvalues -- 0.86475 0.87072 0.87853 0.88564 0.88823 Alpha virt. eigenvalues -- 0.89254 0.90674 0.91259 0.91625 0.92295 Alpha virt. eigenvalues -- 0.93078 0.93634 0.94119 0.94821 0.94898 Alpha virt. eigenvalues -- 0.95541 0.96262 0.96678 0.97182 0.97379 Alpha virt. eigenvalues -- 0.97951 0.98615 0.99121 0.99576 1.00397 Alpha virt. eigenvalues -- 1.00680 1.01734 1.01895 1.02363 1.02735 Alpha virt. eigenvalues -- 1.04276 1.04811 1.04923 1.05077 1.05577 Alpha virt. eigenvalues -- 1.06429 1.07062 1.07599 1.08587 1.09227 Alpha virt. eigenvalues -- 1.10192 1.10538 1.12092 1.12421 1.12796 Alpha virt. eigenvalues -- 1.13639 1.14010 1.15154 1.15223 1.16460 Alpha virt. eigenvalues -- 1.17162 1.17854 1.18164 1.18303 1.19390 Alpha virt. eigenvalues -- 1.20873 1.21140 1.21490 1.21785 1.22096 Alpha virt. eigenvalues -- 1.23307 1.23719 1.24000 1.24595 1.24758 Alpha virt. eigenvalues -- 1.26020 1.26823 1.27278 1.28692 1.29223 Alpha virt. eigenvalues -- 1.29875 1.30086 1.30458 1.31135 1.31716 Alpha virt. eigenvalues -- 1.32154 1.33072 1.33528 1.33846 1.34340 Alpha virt. eigenvalues -- 1.34991 1.35316 1.35957 1.36399 1.37190 Alpha virt. eigenvalues -- 1.37706 1.38234 1.38554 1.39640 1.39879 Alpha virt. eigenvalues -- 1.40294 1.40798 1.41624 1.41743 1.42308 Alpha virt. eigenvalues -- 1.43300 1.43672 1.45028 1.45370 1.45835 Alpha virt. eigenvalues -- 1.47022 1.47522 1.47731 1.48015 1.48561 Alpha virt. eigenvalues -- 1.48903 1.49577 1.50462 1.51127 1.52176 Alpha virt. eigenvalues -- 1.52603 1.53280 1.53418 1.54812 1.55048 Alpha virt. eigenvalues -- 1.55254 1.56037 1.57068 1.57991 1.58264 Alpha virt. eigenvalues -- 1.58576 1.59504 1.59682 1.61038 1.61910 Alpha virt. eigenvalues -- 1.62219 1.63842 1.64281 1.65202 1.65827 Alpha virt. eigenvalues -- 1.66628 1.66842 1.66982 1.68028 1.68324 Alpha virt. eigenvalues -- 1.70225 1.70547 1.72333 1.72768 1.73424 Alpha virt. eigenvalues -- 1.74291 1.75559 1.76525 1.76985 1.78388 Alpha virt. eigenvalues -- 1.79329 1.80454 1.81507 1.82137 1.83618 Alpha virt. eigenvalues -- 1.84095 1.84268 1.84853 1.86442 1.87086 Alpha virt. eigenvalues -- 1.88166 1.88459 1.89334 1.90395 1.91187 Alpha virt. eigenvalues -- 1.91380 1.91517 1.92842 1.94441 1.95127 Alpha virt. eigenvalues -- 1.95400 1.97072 1.97734 1.98240 1.99080 Alpha virt. eigenvalues -- 1.99433 2.00375 2.02287 2.03071 2.03519 Alpha virt. eigenvalues -- 2.04745 2.05758 2.06573 2.06970 2.07844 Alpha virt. eigenvalues -- 2.10373 2.10572 2.11933 2.12823 2.13975 Alpha virt. eigenvalues -- 2.14998 2.15318 2.16445 2.16753 2.16961 Alpha virt. eigenvalues -- 2.17235 2.17830 2.18330 2.18775 2.19484 Alpha virt. eigenvalues -- 2.19857 2.20487 2.21984 2.23792 2.24359 Alpha virt. eigenvalues -- 2.25286 2.25683 2.26191 2.27725 2.28395 Alpha virt. 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virt. eigenvalues -- 2.91562 2.91915 2.93010 2.93796 2.94238 Alpha virt. eigenvalues -- 2.95397 2.95760 2.96296 2.96929 2.97688 Alpha virt. eigenvalues -- 2.97938 2.98356 2.99174 2.99862 3.00536 Alpha virt. eigenvalues -- 3.01058 3.01410 3.02041 3.02602 3.03215 Alpha virt. eigenvalues -- 3.03509 3.03818 3.04006 3.04514 3.05294 Alpha virt. eigenvalues -- 3.05893 3.06522 3.07148 3.07383 3.07945 Alpha virt. eigenvalues -- 3.08485 3.08817 3.10112 3.11443 3.11968 Alpha virt. eigenvalues -- 3.12084 3.13071 3.13143 3.13504 3.14313 Alpha virt. eigenvalues -- 3.14519 3.15193 3.15774 3.16366 3.17145 Alpha virt. eigenvalues -- 3.17671 3.18568 3.18834 3.19735 3.20082 Alpha virt. eigenvalues -- 3.20904 3.21099 3.21743 3.22112 3.22575 Alpha virt. eigenvalues -- 3.23677 3.24368 3.25137 3.25912 3.26366 Alpha virt. eigenvalues -- 3.26871 3.27094 3.27603 3.28459 3.28680 Alpha virt. eigenvalues -- 3.29284 3.29891 3.30481 3.31330 3.31533 Alpha virt. eigenvalues -- 3.32084 3.33384 3.33855 3.34470 3.34741 Alpha virt. eigenvalues -- 3.35596 3.36250 3.37026 3.37837 3.38003 Alpha virt. eigenvalues -- 3.38765 3.39056 3.39585 3.40493 3.41975 Alpha virt. eigenvalues -- 3.42117 3.42158 3.43706 3.44332 3.44485 Alpha virt. eigenvalues -- 3.44928 3.45776 3.46267 3.46752 3.47207 Alpha virt. eigenvalues -- 3.47936 3.48883 3.49539 3.49609 3.50104 Alpha virt. eigenvalues -- 3.51098 3.51326 3.51943 3.52870 3.53311 Alpha virt. eigenvalues -- 3.54368 3.55196 3.55959 3.56336 3.56975 Alpha virt. eigenvalues -- 3.58161 3.58326 3.59269 3.60210 3.60566 Alpha virt. eigenvalues -- 3.61558 3.62452 3.62877 3.63669 3.64426 Alpha virt. eigenvalues -- 3.65097 3.66447 3.67029 3.67090 3.68087 Alpha virt. eigenvalues -- 3.69062 3.69492 3.70340 3.71187 3.71358 Alpha virt. eigenvalues -- 3.72442 3.73247 3.73921 3.74241 3.74890 Alpha virt. eigenvalues -- 3.76060 3.76377 3.77072 3.77702 3.78843 Alpha virt. eigenvalues -- 3.79107 3.80247 3.80518 3.80547 3.81148 Alpha virt. eigenvalues -- 3.81512 3.83267 3.83600 3.84059 3.84465 Alpha virt. eigenvalues -- 3.84940 3.85258 3.85834 3.87233 3.87941 Alpha virt. eigenvalues -- 3.88274 3.88301 3.89254 3.89912 3.90928 Alpha virt. eigenvalues -- 3.91249 3.91860 3.93320 3.93682 3.94680 Alpha virt. eigenvalues -- 3.94900 3.96095 3.96188 3.97237 3.97864 Alpha virt. eigenvalues -- 3.98205 3.98925 3.99466 4.01161 4.02486 Alpha virt. eigenvalues -- 4.03348 4.03670 4.04275 4.04807 4.05206 Alpha virt. eigenvalues -- 4.06220 4.06892 4.07617 4.07975 4.09152 Alpha virt. eigenvalues -- 4.09732 4.10100 4.10854 4.11461 4.11746 Alpha virt. eigenvalues -- 4.12887 4.13725 4.15100 4.15586 4.16257 Alpha virt. eigenvalues -- 4.16756 4.17399 4.18707 4.19077 4.19845 Alpha virt. eigenvalues -- 4.20340 4.21106 4.21269 4.21942 4.22971 Alpha virt. eigenvalues -- 4.23527 4.23723 4.23812 4.24839 4.25782 Alpha virt. eigenvalues -- 4.26185 4.26366 4.27177 4.28271 4.28879 Alpha virt. eigenvalues -- 4.29055 4.30382 4.30838 4.31416 4.32297 Alpha virt. eigenvalues -- 4.33063 4.34517 4.35123 4.35729 4.36925 Alpha virt. eigenvalues -- 4.37413 4.38298 4.39225 4.40656 4.42324 Alpha virt. eigenvalues -- 4.42707 4.43614 4.44910 4.45709 4.47506 Alpha virt. eigenvalues -- 4.49084 4.49990 4.50317 4.51002 4.51868 Alpha virt. eigenvalues -- 4.52301 4.52670 4.53210 4.53788 4.55548 Alpha virt. eigenvalues -- 4.56724 4.57436 4.59367 4.59541 4.61770 Alpha virt. eigenvalues -- 4.62671 4.63952 4.65152 4.65999 4.67066 Alpha virt. eigenvalues -- 4.68167 4.68440 4.69065 4.69571 4.70924 Alpha virt. eigenvalues -- 4.71241 4.71683 4.72193 4.73140 4.73449 Alpha virt. eigenvalues -- 4.74047 4.75757 4.76896 4.77220 4.77573 Alpha virt. eigenvalues -- 4.80215 4.80802 4.81900 4.82229 4.84029 Alpha virt. eigenvalues -- 4.86260 4.86502 4.88696 4.90172 4.90756 Alpha virt. eigenvalues -- 4.92045 4.93355 4.94403 4.95282 4.96047 Alpha virt. eigenvalues -- 4.96121 4.97737 4.98097 4.99764 5.00463 Alpha virt. eigenvalues -- 5.01547 5.02423 5.02976 5.04681 5.06102 Alpha virt. eigenvalues -- 5.07806 5.11179 5.11260 5.12779 5.13255 Alpha virt. eigenvalues -- 5.14167 5.14734 5.16790 5.17590 5.19066 Alpha virt. eigenvalues -- 5.19831 5.20475 5.22747 5.23920 5.25012 Alpha virt. eigenvalues -- 5.25608 5.26428 5.26823 5.29265 5.30137 Alpha virt. eigenvalues -- 5.30982 5.31361 5.32896 5.33266 5.34839 Alpha virt. eigenvalues -- 5.36065 5.37483 5.38260 5.38659 5.40576 Alpha virt. eigenvalues -- 5.41932 5.43142 5.44379 5.46081 5.47821 Alpha virt. eigenvalues -- 5.50674 5.50900 5.52776 5.54092 5.54530 Alpha virt. eigenvalues -- 5.55094 5.56452 5.57273 5.59406 5.60716 Alpha virt. eigenvalues -- 5.62429 5.63764 5.64787 5.67219 5.68026 Alpha virt. eigenvalues -- 5.69795 5.70682 5.73498 5.74920 5.76126 Alpha virt. eigenvalues -- 5.78932 5.80275 5.84803 5.86619 5.89236 Alpha virt. eigenvalues -- 5.91954 5.94205 5.97069 6.01211 6.04608 Alpha virt. eigenvalues -- 6.05799 6.09425 6.09945 6.19069 6.25048 Alpha virt. eigenvalues -- 6.26020 6.31637 6.36545 6.40893 6.43141 Alpha virt. eigenvalues -- 6.49393 6.58295 6.66817 6.70339 6.78863 Alpha virt. eigenvalues -- 6.81405 6.84049 6.85287 6.90264 6.90821 Alpha virt. eigenvalues -- 6.91443 6.93747 7.07452 7.16624 7.28528 Alpha virt. eigenvalues -- 7.32235 7.42039 7.47359 7.47621 7.58143 Alpha virt. eigenvalues -- 8.13342 8.13402 8.16918 8.19785 8.27323 Alpha virt. eigenvalues -- 10.78234 10.82540 10.97809 22.62793 22.79662 Alpha virt. eigenvalues -- 22.98962 23.06898 23.11196 23.13626 23.15484 Alpha virt. eigenvalues -- 23.20914 23.22193 23.25863 23.27771 23.29100 Alpha virt. eigenvalues -- 23.34775 23.40664 23.49773 23.55651 24.02097 Alpha virt. eigenvalues -- 24.05865 24.84297 44.24987 44.31495 44.45342 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.366701 0.048509 0.224721 -0.267641 0.142808 0.299359 2 C 0.048509 6.283291 -0.330823 0.318256 -0.278516 0.149549 3 C 0.224721 -0.330823 5.764868 -0.007146 0.285659 -0.265964 4 C -0.267641 0.318256 -0.007146 5.525139 0.124247 0.173174 5 C 0.142808 -0.278516 0.285659 0.124247 5.254721 0.276599 6 C 0.299359 0.149549 -0.265964 0.173174 0.276599 5.161640 7 C -0.077059 0.211425 -0.040941 -0.004914 -0.001846 0.004248 8 O 0.037170 -0.137113 0.003892 -0.000405 0.000547 0.000661 9 C -0.003869 0.006724 0.001054 0.000123 -0.000051 0.000057 10 C 0.000849 -0.004798 0.003546 -0.000302 0.000116 -0.000220 11 C 0.027036 0.069586 -0.086788 0.013133 -0.003284 0.002220 12 C -0.007831 -0.043763 -0.008753 -0.005760 0.001554 -0.000747 13 O 0.005398 -0.159716 0.370935 -0.079296 0.011462 -0.002050 14 H 0.438217 -0.062320 0.016930 -0.007429 0.013869 -0.038027 15 H -0.012536 0.041560 -0.111281 0.455120 -0.076084 0.024367 16 H 0.009065 -0.003908 0.011169 -0.036772 0.426934 -0.037479 17 H -0.000159 -0.000085 -0.000005 -0.000004 -0.000000 0.000004 18 H 0.001843 -0.003199 0.000790 -0.000092 0.000016 0.000031 19 H -0.001160 0.003251 -0.000047 0.000011 -0.000009 -0.000067 20 H -0.000502 0.004440 -0.000201 0.000109 -0.000019 0.000038 21 H -0.044814 0.012911 -0.004650 0.012197 -0.040575 0.434461 22 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0.429802 -0.000012 -0.009063 -0.035240 -0.024189 12 C -0.001110 -0.014515 0.000014 0.004367 0.403857 0.191669 13 O 0.000006 -0.000642 0.000013 -0.000025 -0.013636 0.005427 14 H -0.001027 -0.000039 -0.004224 0.000476 -0.000047 0.000063 15 H 0.000000 0.000002 0.000005 0.000000 0.000146 -0.001527 16 H -0.000000 0.000000 -0.003928 0.000000 0.000002 0.000014 17 H 0.001266 -0.007315 0.000000 -0.002879 0.000156 0.001910 18 H -0.012078 0.005332 -0.000002 0.008759 0.001617 -0.003862 19 H 0.594506 -0.000326 0.000002 -0.047092 -0.000069 0.000032 20 H -0.000326 0.564634 -0.000000 0.003337 0.002901 -0.014488 21 H 0.000002 -0.000000 0.494375 -0.000000 -0.000000 -0.000004 22 H -0.047092 0.003337 -0.000000 0.638880 0.000119 -0.000469 23 H -0.000069 0.002901 -0.000000 0.000119 0.475236 -0.023031 24 C 0.000032 -0.014488 -0.000004 -0.000469 -0.023031 5.373786 25 C -0.000006 0.000471 0.000000 0.000019 -0.004756 0.224306 26 C -0.000008 0.000348 -0.000000 0.000115 0.013894 0.257048 27 C 0.000000 -0.000114 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-0.003328 -0.000846 0.000249 -0.000102 -0.000185 3 C -0.000859 0.004679 0.000155 0.000128 -0.000214 0.000231 4 C 0.000686 0.000269 -0.000270 0.001016 -0.000042 0.000003 5 C -0.000143 0.000007 0.000057 -0.000126 0.000003 0.000001 6 C 0.000054 -0.000006 -0.000014 0.000034 -0.000001 -0.000000 7 C -0.001563 -0.000600 0.000391 0.000010 0.000022 -0.000201 8 O 0.000044 0.000154 0.000001 0.000001 0.000000 0.000022 9 C -0.000028 0.000321 -0.000000 0.000008 -0.000019 0.000153 10 C 0.000611 -0.003531 0.000280 -0.000010 0.000284 -0.001084 11 C 0.010025 -0.025055 -0.003454 0.000611 -0.000599 -0.000582 12 C -0.022496 -0.102027 -0.028246 -0.002922 0.014230 -0.001939 13 O 0.000827 0.000585 0.000628 -0.000734 0.000208 -0.000142 14 H -0.000001 -0.000000 0.000000 -0.000001 0.000000 0.000000 15 H 0.000540 -0.000051 -0.000181 0.000098 -0.000006 -0.000001 16 H -0.000002 0.000000 0.000000 -0.000001 0.000000 0.000000 17 H 0.000239 0.000057 0.000004 -0.000000 -0.000116 0.000393 18 H 0.000130 0.000927 -0.000045 0.000020 0.000025 0.000051 19 H -0.000006 -0.000008 0.000000 -0.000000 -0.000001 -0.000010 20 H 0.000471 0.000348 -0.000114 0.000034 0.001319 0.002451 21 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000019 0.000115 -0.000001 0.000000 0.000017 0.000125 23 H -0.004756 0.013894 -0.001324 0.004281 -0.001222 0.000219 24 C 0.224306 0.257048 0.072045 -0.041239 0.060675 -0.019587 25 C 5.198343 0.020511 0.307751 0.426111 -0.099743 0.001390 26 C 0.020511 5.328241 -0.106724 0.009241 0.218827 0.408455 27 C 0.307751 -0.106724 5.173985 -0.031840 0.096791 0.001870 28 H 0.426111 0.009241 -0.031840 0.482744 -0.004228 -0.000273 29 C -0.099743 0.218827 0.096791 -0.004228 5.340790 -0.011439 30 H 0.001390 0.408455 0.001870 -0.000273 -0.011439 0.462300 31 C 0.070166 0.150676 0.283290 0.012090 0.169474 0.001002 32 H -0.031715 -0.006134 0.435661 -0.006549 0.016738 0.000058 33 H -0.000128 -0.025533 0.003603 0.000025 0.433246 -0.002580 34 H 0.000757 0.000900 0.000281 -0.000467 -0.000208 0.000140 35 Cl -0.036957 0.005948 0.031139 0.005449 0.000383 0.000128 36 H 0.000122 0.000638 -0.000013 0.000003 0.000004 0.000170 37 O 0.001843 0.013342 -0.050860 -0.000134 -0.082414 -0.000075 38 C -0.000304 -0.005688 0.001688 0.000022 -0.007492 -0.000095 39 H 0.000105 0.000508 -0.001065 0.000000 -0.000947 0.000002 40 H -0.000499 -0.002623 0.002948 -0.000003 0.004865 -0.000030 41 H 0.000009 -0.001406 0.001205 -0.000001 0.003562 0.000010 31 32 33 34 35 36 1 C -0.000003 0.000000 0.000000 0.001128 -0.000558 0.004084 2 C 0.000062 -0.000003 0.000001 0.009544 0.000661 -0.072660 3 C 0.000107 -0.000001 -0.000004 -0.028663 -0.005617 0.008907 4 C 0.000024 -0.000003 -0.000000 -0.013997 -0.006050 0.000705 5 C -0.000003 0.000000 0.000000 0.004024 -0.005959 -0.000279 6 C 0.000001 -0.000000 -0.000000 -0.000768 0.000640 0.000825 7 C -0.000059 0.000000 0.000002 -0.004032 0.001085 0.417076 8 O 0.000000 -0.000000 -0.000000 -0.000003 -0.000000 -0.031157 9 C -0.000000 0.000000 0.000000 -0.000026 0.000003 0.000158 10 C 0.000045 -0.000002 -0.000003 0.000033 -0.000001 0.006594 11 C -0.000357 0.000022 0.000122 -0.001586 -0.000154 -0.060711 12 C -0.003276 -0.000485 -0.000596 0.002664 -0.013860 0.007544 13 O 0.000073 0.000000 -0.000002 0.313669 -0.055141 0.003503 14 H -0.000000 0.000000 0.000000 0.000039 -0.000002 0.001835 15 H 0.000015 -0.000002 -0.000000 0.000348 0.041070 0.000082 16 H -0.000000 0.000000 0.000000 -0.000026 -0.000184 -0.000001 17 H -0.000015 0.000000 0.000003 0.000002 -0.000000 -0.000145 18 H 0.000019 -0.000001 -0.000001 0.000001 -0.000000 0.000572 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.001536 20 H 0.000016 -0.000000 0.000005 -0.000230 0.000006 -0.007329 21 H 0.000000 -0.000000 -0.000000 -0.000008 0.000002 0.000010 22 H 0.000001 -0.000000 -0.000000 0.000001 -0.000000 0.006926 23 H 0.000633 -0.000074 0.000000 -0.000420 -0.000593 0.000743 24 C -0.123499 0.012409 0.008116 -0.000297 0.021627 0.000097 25 C 0.070166 -0.031715 -0.000128 0.000757 -0.036957 0.000122 26 C 0.150676 -0.006134 -0.025533 0.000900 0.005948 0.000638 27 C 0.283290 0.435661 0.003603 0.000281 0.031139 -0.000013 28 H 0.012090 -0.006549 0.000025 -0.000467 0.005449 0.000003 29 C 0.169474 0.016738 0.433246 -0.000208 0.000383 0.000004 30 H 0.001002 0.000058 -0.002580 0.000140 0.000128 0.000170 31 C 4.908487 -0.068131 -0.038632 0.000031 -0.006585 0.000007 32 H -0.068131 0.485734 -0.000013 0.000007 0.000731 0.000000 33 H -0.038632 -0.000013 0.471345 -0.000003 0.000007 -0.000001 34 H 0.000031 0.000007 -0.000003 0.391866 0.090797 0.000116 35 Cl -0.006585 0.000731 0.000007 0.090797 17.751400 0.000003 36 H 0.000007 0.000000 -0.000001 0.000116 0.000003 0.605831 37 O 0.403795 0.010551 -0.007883 -0.000000 -0.000023 0.000000 38 C -0.056873 -0.000430 0.003519 -0.000000 -0.000021 0.000000 39 H 0.003240 -0.000215 -0.000509 -0.000000 0.000000 0.000000 40 H -0.008735 0.000171 0.001667 0.000000 0.000001 0.000000 41 H -0.007084 0.000119 0.000974 -0.000000 0.000000 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000002 -0.000000 -0.000001 0.000002 12 C 0.000091 0.000069 -0.000001 0.000006 -0.000008 13 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H 0.000000 0.000001 0.000000 -0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.001935 0.000869 -0.000074 0.000423 0.000079 25 C 0.001843 -0.000304 0.000105 -0.000499 0.000009 26 C 0.013342 -0.005688 0.000508 -0.002623 -0.001406 27 C -0.050860 0.001688 -0.001065 0.002948 0.001205 28 H -0.000134 0.000022 0.000000 -0.000003 -0.000001 29 C -0.082414 -0.007492 -0.000947 0.004865 0.003562 30 H -0.000075 -0.000095 0.000002 -0.000030 0.000010 31 C 0.403795 -0.056873 0.003240 -0.008735 -0.007084 32 H 0.010551 -0.000430 -0.000215 0.000171 0.000119 33 H -0.007883 0.003519 -0.000509 0.001667 0.000974 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000023 -0.000021 0.000000 0.000001 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.817990 0.231588 -0.027259 -0.036995 -0.036555 38 C 0.231588 4.763489 0.404177 0.408819 0.410260 39 H -0.027259 0.404177 0.518146 -0.018946 -0.018640 40 H -0.036995 0.408819 -0.018946 0.542805 -0.032347 41 H -0.036555 0.410260 -0.018640 -0.032347 0.539700 Mulliken charges: 1 1 C -0.190548 2 C -0.039382 3 C 0.175739 4 C -0.194996 5 C -0.136010 6 C -0.182837 7 C 0.188276 8 O -0.354744 9 C 0.027237 10 C -0.183870 11 C 0.045033 12 C 0.106606 13 O -0.382228 14 H 0.144123 15 H 0.108300 16 H 0.148760 17 H 0.107149 18 H 0.102342 19 H 0.099928 20 H 0.084882 21 H 0.144732 22 H 0.084711 23 H 0.180497 24 C 0.004875 25 C -0.068283 26 C -0.152823 27 C -0.188814 28 H 0.146465 29 C -0.152681 30 H 0.159056 31 C 0.309996 32 H 0.151557 33 H 0.153251 34 H 0.234387 35 Cl -0.819376 36 H 0.107278 37 O -0.235062 38 C -0.153599 39 H 0.141477 40 H 0.138473 41 H 0.140122 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.046425 2 C -0.039382 3 C 0.175739 4 C -0.086696 5 C 0.012750 6 C -0.038105 7 C 0.295554 8 O -0.354744 9 C 0.211876 10 C 0.025621 11 C 0.129916 12 C 0.287104 13 O -0.147842 24 C 0.004875 25 C 0.078182 26 C 0.006233 27 C -0.037257 29 C 0.000570 31 C 0.309996 35 Cl -0.819376 37 O -0.235062 38 C 0.266473 Electronic spatial extent (au): = 8734.8828 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.3470 Y= 16.1239 Z= 2.7826 Tot= 17.9361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -95.9479 YY= -172.7101 ZZ= -134.6063 XY= -14.6575 XZ= 9.7282 YZ= -14.0099 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 38.4736 YY= -38.2887 ZZ= -0.1849 XY= -14.6575 XZ= 9.7282 YZ= -14.0099 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -349.1160 YYY= 389.2019 ZZZ= 21.8208 XYY= 48.7417 XXY= 75.4012 XXZ= -11.4687 XZZ= -25.5650 YZZ= 70.9529 YYZ= 46.2893 XYZ= 15.9101 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6068.7065 YYYY= -3818.9406 ZZZZ= -572.3242 XXXY= -156.8835 XXXZ= 399.3503 YYYX= -165.1536 YYYZ= -139.2748 ZZZX= -22.6981 ZZZY= -26.3762 XXYY= -1850.6021 XXZZ= -1389.7427 YYZZ= -658.5438 XXYZ= -53.7223 YYXZ= 3.0641 ZZXY= 19.7350 N-N= 1.903573101944D+03 E-N=-7.052781913411D+03 KE= 1.378341955256D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 591.890 25.831 365.760 23.470 -30.841 286.469 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53949 LenP2D= 109336. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046180 0.000023951 0.000018951 2 6 -0.000004806 0.000007343 -0.000016178 3 6 -0.000000398 -0.000013231 -0.000007817 4 6 0.000001277 0.000017278 0.000036586 5 6 -0.000037284 0.000035262 0.000069381 6 6 -0.000044623 0.000058043 0.000067809 7 6 -0.000018374 -0.000007714 -0.000075048 8 8 -0.000093385 0.000010323 -0.000150167 9 6 0.000041935 -0.000001287 -0.000051804 10 6 0.000079398 -0.000029811 0.000038677 11 6 0.000008647 0.000029886 -0.000007285 12 6 0.000001741 0.000002574 -0.000009885 13 8 0.000025599 -0.000031806 -0.000040720 14 1 -0.000052686 0.000041580 0.000015539 15 1 0.000008775 0.000001837 0.000039414 16 1 -0.000035441 0.000057586 0.000109104 17 1 0.000129589 -0.000050565 0.000115828 18 1 0.000133960 -0.000057571 -0.000055590 19 1 0.000067243 -0.000054772 -0.000086124 20 1 -0.000002069 0.000055786 0.000042074 21 1 -0.000071097 0.000070106 0.000097340 22 1 -0.000018822 0.000000987 0.000045208 23 1 -0.000002546 -0.000014605 -0.000040952 24 6 -0.000008928 0.000005135 -0.000009644 25 6 0.000015121 -0.000025992 -0.000042071 26 6 -0.000006455 0.000036896 0.000020919 27 6 0.000006323 -0.000041082 -0.000041948 28 1 0.000014918 -0.000048610 -0.000068493 29 6 -0.000017782 0.000024172 0.000025231 30 1 -0.000025000 0.000061893 0.000050926 31 6 0.000007735 -0.000010297 -0.000011523 32 1 0.000024866 -0.000066002 -0.000070891 33 1 -0.000015639 0.000049664 0.000051494 34 1 0.000018072 -0.000028531 -0.000048327 35 17 0.000013407 -0.000033095 -0.000053358 36 1 -0.000073980 -0.000063553 -0.000013918 37 8 0.000006129 -0.000019463 -0.000021789 38 6 -0.000006403 0.000003476 0.000007771 39 1 0.000005492 -0.000023537 -0.000001213 40 1 -0.000019337 -0.000020172 0.000057803 41 1 -0.000008989 0.000047922 0.000014689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150167 RMS 0.000046552 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 40 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09997 NET REACTION COORDINATE UP TO THIS POINT = 3.19722 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.135687 -0.355905 0.347519 2 6 0 2.905358 -0.316549 -0.299688 3 6 0 2.206854 -1.515626 -0.490998 4 6 0 2.724634 -2.725708 -0.035360 5 6 0 3.959954 -2.742982 0.599674 6 6 0 4.667460 -1.561387 0.794208 7 6 0 2.316148 0.953140 -0.855608 8 8 0 3.146693 2.063084 -0.526570 9 6 0 2.341070 3.184320 -0.177584 10 6 0 1.120716 2.585673 0.503927 11 6 0 0.860848 1.347540 -0.395259 12 6 0 0.095792 0.347431 0.349539 13 8 0 1.001667 -1.415114 -1.105849 14 1 0 4.675118 0.567488 0.494607 15 1 0 2.155017 -3.632194 -0.183388 16 1 0 4.367876 -3.684167 0.943294 17 1 0 0.259964 3.249243 0.527397 18 1 0 1.363510 2.282586 1.522083 19 1 0 2.927764 3.830484 0.471859 20 1 0 0.314520 1.677532 -1.274044 21 1 0 5.628727 -1.577024 1.288864 22 1 0 2.050080 3.743913 -1.072886 23 1 0 0.641944 -0.191976 1.114424 24 6 0 -1.275152 0.153036 0.318899 25 6 0 -1.862575 -0.740080 1.263049 26 6 0 -2.131275 0.792390 -0.619163 27 6 0 -3.207984 -0.954286 1.287709 28 1 0 -1.219861 -1.245113 1.969547 29 6 0 -3.479137 0.566850 -0.615939 30 1 0 -1.716268 1.461599 -1.357034 31 6 0 -4.035231 -0.308841 0.344164 32 1 0 -3.664390 -1.622318 2.002780 33 1 0 -4.107549 1.054405 -1.342895 34 1 0 0.435649 -2.234289 -0.967818 35 17 0 -0.806905 -3.711202 -0.647312 36 1 0 2.263259 0.854593 -1.944708 37 8 0 -5.325505 -0.586190 0.426336 38 6 0 -6.253395 0.002553 -0.502906 39 1 0 -7.226003 -0.381504 -0.217816 40 1 0 -6.240553 1.087544 -0.416975 41 1 0 -6.014524 -0.302947 -1.520077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390732 0.000000 3 C 2.401762 1.400818 0.000000 4 C 2.784535 2.430345 1.392840 0.000000 5 C 2.406782 2.794387 2.401943 1.389094 0.000000 6 C 1.391223 2.418932 2.776406 2.412135 1.390889 7 C 2.543980 1.506096 2.497937 3.791251 4.298983 8 O 2.755657 2.402576 3.700233 4.832385 5.002807 9 C 4.003696 3.548157 4.712296 5.924169 6.193369 10 C 4.215139 3.500519 4.357777 5.574419 6.038625 11 C 3.765371 2.637868 3.165219 4.493837 5.227496 12 C 4.100664 2.959058 2.938378 4.062406 4.954288 13 O 3.613349 2.341106 1.356695 2.414999 3.663810 14 H 1.079479 2.131778 3.376849 3.863987 3.388467 15 H 3.865098 3.401475 2.139433 1.080783 2.159093 16 H 3.389128 3.876185 3.380796 2.139311 1.081806 17 H 5.296290 4.516310 5.247045 6.487784 7.042862 18 H 4.003274 3.528689 4.380654 5.418606 5.731377 19 H 4.358944 4.218255 5.479753 6.578920 6.655239 20 H 4.622299 3.411476 3.793460 5.170252 6.028345 21 H 2.146259 3.395443 3.857576 3.392167 2.149242 22 H 4.814127 4.220983 5.293952 6.586918 6.965981 23 H 3.580679 2.671755 2.603530 3.475543 4.216846 24 C 5.434798 4.252038 3.945216 4.940744 5.989331 25 C 6.079880 5.035346 4.498711 5.164404 6.193022 26 C 6.444213 5.167154 4.915559 6.024757 7.147551 27 C 7.427754 6.348188 5.727073 6.331225 7.419714 28 H 5.666001 4.798863 4.227273 4.665925 5.563331 29 C 7.730800 6.453075 6.056633 7.047324 8.232422 30 H 6.360362 5.063519 5.000477 6.245156 7.329850 31 C 8.171055 6.970393 6.412289 7.188954 8.361418 32 H 8.073717 7.082935 6.379797 6.796404 7.832957 33 H 8.532141 7.221403 6.870405 7.916920 9.125696 34 H 4.353013 3.197434 1.970026 2.520005 3.890569 35 Cl 6.056148 5.042361 3.731987 3.717183 5.021490 36 H 3.197749 2.118952 2.781077 4.083752 4.721779 37 O 9.464323 8.267220 7.644723 8.342388 9.534230 38 C 10.429992 9.166563 8.595395 9.395052 10.633256 39 H 11.375775 10.131900 9.504717 10.224664 11.461697 40 H 10.504016 9.253806 8.839720 9.749928 10.943347 41 H 10.320732 9.002990 8.373807 9.189507 10.485100 6 7 8 9 10 6 C 0.000000 7 C 3.817513 0.000000 8 O 4.146562 1.424797 0.000000 9 C 5.373845 2.332060 1.424075 0.000000 10 C 5.464592 2.437736 2.332296 1.520559 0.000000 11 C 4.936292 1.576506 2.398819 2.369009 1.552108 12 C 4.974079 2.597931 3.608189 3.656100 2.466583 13 O 4.131543 2.720130 4.127295 4.879597 4.314145 14 H 2.149868 2.745277 2.369744 3.570354 4.087411 15 H 3.399456 4.637146 5.791147 6.819055 6.340666 16 H 2.148993 5.380543 6.056623 7.248477 7.074460 17 H 6.529883 3.378267 3.294090 2.198231 1.087093 18 H 5.120744 2.885890 2.724867 2.158151 1.089703 19 H 5.674745 3.227283 2.041689 1.087895 2.194540 20 H 5.806578 2.169412 2.954416 2.753096 2.153103 21 H 1.081186 4.687607 4.765152 5.969049 6.185978 22 H 6.203462 2.811836 2.079955 1.095165 2.166005 23 H 4.264106 2.827592 3.748590 3.994457 2.883967 24 C 6.203209 3.862263 4.890380 4.744707 3.419378 25 C 6.598159 4.981709 6.012755 5.928488 4.531768 26 C 7.332167 4.456604 5.429566 5.090992 3.879774 27 C 7.914211 6.224799 7.264851 7.075814 5.646527 28 H 6.011822 5.031618 6.020097 6.075383 4.722422 29 C 8.537268 5.813088 6.793256 6.396727 5.146688 30 H 7.383649 4.095161 4.969894 4.562989 3.574241 31 C 8.803877 6.585748 7.613425 7.289144 5.915026 32 H 8.419268 7.111273 8.146819 7.995206 6.546067 33 H 9.402678 6.442949 7.369386 6.890514 5.752416 34 H 4.633115 3.702509 5.100184 5.797967 5.085999 35 Cl 6.055439 5.617200 6.999135 7.594644 6.685186 36 H 4.372505 1.094828 2.062043 2.925134 3.209027 37 O 10.047173 7.899860 8.927756 8.564920 7.184741 38 C 11.108261 8.629315 9.623305 9.170294 7.878054 39 H 11.994614 9.656123 10.661340 10.210074 8.887788 40 H 11.290197 8.568991 9.438437 8.837309 7.568404 41 H 11.002016 8.450999 9.513835 9.153102 7.959420 11 12 13 14 15 11 C 0.000000 12 C 1.462960 0.000000 13 O 2.856050 2.458725 0.000000 14 H 3.993619 4.586905 4.470617 0.000000 15 H 5.149515 4.512409 2.663944 4.944483 0.000000 16 H 6.277662 5.903984 4.547412 4.286291 2.483718 17 H 2.197460 2.911889 4.997383 5.165895 7.172908 18 H 2.191616 2.593606 4.550817 3.868335 6.206426 19 H 3.345004 4.490733 5.806489 3.701474 7.531139 20 H 1.086108 2.110220 3.172526 4.834784 5.724522 21 H 5.841405 5.932894 5.212538 2.477730 4.296266 22 H 2.759721 4.168768 5.264582 4.408802 7.430288 23 H 2.167296 1.083648 2.560289 4.150596 3.976029 24 C 2.549384 1.384997 3.110129 5.967274 5.132866 25 C 3.811191 2.419170 3.777728 6.711308 5.157281 26 C 3.051414 2.469048 3.863322 6.900583 6.175689 27 C 4.968519 3.672815 4.864426 8.067720 6.172285 28 H 4.079646 2.625180 3.797650 6.341274 4.660803 29 C 4.415161 3.709502 4.924001 8.229531 7.040082 30 H 2.753098 2.727146 3.965569 6.714002 6.504692 31 C 5.221297 4.182831 5.356932 8.755614 7.045719 32 H 5.920171 4.555446 5.610579 8.753127 6.533332 33 H 5.066450 4.586090 5.679683 8.986030 7.907490 34 H 3.652138 2.918255 1.005225 5.287886 2.350680 35 Cl 5.332523 4.275638 2.958582 7.047250 2.999075 36 H 2.147218 3.196670 2.728895 3.442346 4.821330 37 O 6.533399 5.501637 6.562607 10.067179 8.099884 38 C 7.241065 6.415432 7.416821 10.988474 9.165963 39 H 8.271532 7.379832 8.339754 11.960134 9.928328 40 H 7.106192 6.425308 7.693347 10.966007 9.634110 41 H 7.159613 6.422960 7.115858 10.912610 8.922557 16 17 18 19 20 16 H 0.000000 17 H 8.069702 0.000000 18 H 6.705472 1.772467 0.000000 19 H 7.665909 2.730949 2.438411 0.000000 20 H 7.077718 2.391326 3.047096 3.809518 0.000000 21 H 2.479761 7.259222 5.757000 6.099495 6.738058 22 H 8.038255 2.451555 3.056259 1.778781 2.706024 23 H 5.109525 3.511766 2.609655 4.670979 3.050745 24 C 6.852573 3.462160 3.597940 5.586728 2.718200 25 C 6.898435 4.578324 4.428457 6.668087 4.125703 26 C 8.044861 3.615073 4.361094 6.001185 2.682212 27 C 8.060057 5.502217 5.606320 7.823493 5.088917 28 H 6.182636 4.946606 4.395303 6.723656 4.627857 29 C 9.059688 4.741658 5.564720 7.272069 4.007312 30 H 8.293806 3.263778 4.295156 5.524808 2.043922 31 C 9.075461 5.580523 6.103228 8.101458 5.048228 32 H 8.360085 6.427240 6.384287 8.690988 6.120320 33 H 9.975648 5.233591 6.296746 7.777891 4.466288 34 H 4.606181 5.686445 5.240485 6.713031 3.925658 35 Cl 5.413788 7.139044 6.733681 8.489837 5.539751 36 H 5.776704 3.982317 3.855820 3.890668 2.219145 37 O 10.189521 6.776299 7.360262 9.360851 6.310754 38 C 11.335554 7.350262 8.204655 9.994843 6.821855 39 H 12.110895 8.353285 9.159932 11.014331 7.887632 40 H 11.711461 6.915309 7.937874 9.611024 6.637141 41 H 11.193528 7.495292 8.388987 10.050750 6.636236 21 22 23 24 25 21 H 0.000000 22 H 6.833517 0.000000 23 H 5.178493 4.717881 0.000000 24 C 7.183139 5.088088 2.104080 0.000000 25 C 7.537953 6.393094 2.568097 1.426233 0.000000 26 C 8.335005 5.138199 3.415413 1.421858 2.442004 27 C 8.858626 7.435908 3.928498 2.429114 1.362578 28 H 6.890330 6.696216 2.303617 2.163912 1.080407 29 C 9.548699 6.393338 4.533573 2.429550 2.802130 30 H 8.377527 4.413058 3.795205 2.171560 3.425438 31 C 9.792488 7.447406 4.741617 2.798572 2.398073 32 H 9.320608 8.420887 4.623805 3.419912 2.138243 33 H 10.423322 6.724787 5.490863 3.405363 3.879566 34 H 5.700234 6.193249 2.923924 3.206524 3.534297 35 Cl 7.051301 7.995138 4.193785 4.010630 3.686663 36 H 5.262616 3.025507 3.616941 4.258692 5.463991 37 O 11.032720 8.683129 6.019911 4.118660 3.565902 38 C 12.119831 9.125258 7.085146 5.047861 4.790553 39 H 12.997824 10.188029 7.982191 5.998868 5.575652 40 H 12.283713 8.730471 7.165970 5.105881 5.032830 41 H 12.044862 9.034096 7.159713 5.104057 5.017525 26 27 28 29 30 26 C 0.000000 27 C 2.801132 0.000000 28 H 3.418115 2.121819 0.000000 29 C 1.366605 2.451786 3.882302 0.000000 30 H 1.079132 3.880255 4.317273 2.111280 0.000000 31 C 2.401199 1.411104 3.383014 1.413461 3.377295 32 H 3.880186 1.079769 2.473683 3.418255 4.959241 33 H 2.120872 3.429888 4.959717 1.077533 2.425743 34 H 3.983898 4.472345 3.513872 4.826566 4.294394 35 Cl 4.694368 4.136433 3.619403 5.044159 5.299860 36 H 4.590520 6.607198 5.644669 5.901147 4.068225 37 O 3.632720 2.315460 4.435312 2.413486 4.516685 38 C 4.198717 3.660105 5.745098 2.833322 4.841886 39 H 5.243601 4.328875 6.450125 3.885471 5.920475 40 H 4.124822 4.033793 6.028608 2.817114 4.636031 41 H 4.134130 4.023005 6.004494 2.828816 4.649216 31 32 33 34 35 31 C 0.000000 32 H 2.147966 0.000000 33 H 2.170216 4.307526 0.000000 34 H 5.041569 5.099929 5.621106 0.000000 35 Cl 4.793869 4.421724 5.838587 1.956511 0.000000 36 H 6.801727 7.540211 6.402289 3.719632 5.652931 37 O 1.322302 2.513572 2.702804 6.152300 5.597872 38 C 2.394732 3.952420 2.533106 7.068444 6.593716 39 H 3.240698 4.376729 3.612809 7.918094 7.244044 40 H 2.718946 4.453671 2.325539 7.477277 7.252969 41 H 2.719012 4.435583 2.347413 6.755724 6.284682 36 37 38 39 40 36 H 0.000000 37 O 8.080041 0.000000 38 C 8.679755 1.439128 0.000000 39 H 9.724001 2.017107 1.083856 0.000000 40 H 8.643093 2.085634 1.088464 1.780134 0.000000 41 H 8.369104 2.084106 1.088589 1.780375 1.789242 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3953487 0.1591247 0.1219783 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1903.5726608116 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1903.4815108037 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53957 LenP2D= 109345. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.08D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000135 -0.000637 -0.002869 Rot= 1.000000 0.000147 0.000022 -0.000068 Ang= 0.02 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26641200. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2963. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2541 2173. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2963. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 2529 454. Error on total polarization charges = 0.01953 SCF Done: E(RB3LYP) = -1383.68631744 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.64954629D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41768 -19.20498 -19.15311 -19.14344 -10.29103 Alpha occ. eigenvalues -- -10.25876 -10.24723 -10.24059 -10.23780 -10.22809 Alpha occ. eigenvalues -- -10.22367 -10.21988 -10.21772 -10.21261 -10.20876 Alpha occ. eigenvalues -- -10.20297 -10.19524 -10.18502 -10.17857 -10.17749 Alpha occ. eigenvalues -- -10.17370 -10.17166 -9.35049 -7.10683 -7.10609 Alpha occ. eigenvalues -- -7.10603 -1.11740 -1.06110 -1.05624 -0.90409 Alpha occ. eigenvalues -- -0.86185 -0.85103 -0.80109 -0.79525 -0.78924 Alpha occ. eigenvalues -- -0.75221 -0.74418 -0.72884 -0.71004 -0.68954 Alpha occ. eigenvalues -- -0.65601 -0.63966 -0.62850 -0.61118 -0.60845 Alpha occ. eigenvalues -- -0.57783 -0.56960 -0.54726 -0.54362 -0.52664 Alpha occ. eigenvalues -- -0.50923 -0.50202 -0.49717 -0.49365 -0.47871 Alpha occ. eigenvalues -- -0.47340 -0.46539 -0.45846 -0.44858 -0.44289 Alpha occ. eigenvalues -- -0.43396 -0.43311 -0.42251 -0.41988 -0.41517 Alpha occ. eigenvalues -- -0.40377 -0.39434 -0.38740 -0.37958 -0.37179 Alpha occ. eigenvalues -- -0.36766 -0.36208 -0.35650 -0.34732 -0.34244 Alpha occ. eigenvalues -- -0.33703 -0.30025 -0.28294 -0.27580 -0.25948 Alpha occ. eigenvalues -- -0.25623 -0.25059 -0.24957 -0.23222 Alpha virt. eigenvalues -- -0.13155 -0.04210 -0.01902 -0.00683 -0.00206 Alpha virt. eigenvalues -- 0.03025 0.04171 0.04523 0.05173 0.05833 Alpha virt. eigenvalues -- 0.06359 0.07216 0.07498 0.08635 0.09003 Alpha virt. eigenvalues -- 0.09231 0.09646 0.09813 0.10483 0.11017 Alpha virt. eigenvalues -- 0.11485 0.11898 0.12125 0.12365 0.12749 Alpha virt. eigenvalues -- 0.13578 0.13799 0.14293 0.14484 0.15277 Alpha virt. eigenvalues -- 0.15788 0.16578 0.17283 0.17651 0.18347 Alpha virt. eigenvalues -- 0.18877 0.19483 0.19580 0.19921 0.20482 Alpha virt. eigenvalues -- 0.21103 0.21388 0.21875 0.21972 0.22380 Alpha virt. eigenvalues -- 0.22906 0.23060 0.23759 0.24244 0.24587 Alpha virt. eigenvalues -- 0.25051 0.25439 0.25705 0.26941 0.27337 Alpha virt. eigenvalues -- 0.27889 0.28054 0.28813 0.29015 0.29956 Alpha virt. eigenvalues -- 0.30218 0.31034 0.31238 0.31701 0.32002 Alpha virt. eigenvalues -- 0.32485 0.33072 0.33468 0.33590 0.33780 Alpha virt. eigenvalues -- 0.34813 0.35212 0.35492 0.36125 0.36207 Alpha virt. eigenvalues -- 0.36824 0.37198 0.37355 0.37746 0.37878 Alpha virt. eigenvalues -- 0.38419 0.38803 0.39107 0.39660 0.39818 Alpha virt. eigenvalues -- 0.40404 0.40756 0.40930 0.41443 0.41829 Alpha virt. eigenvalues -- 0.42165 0.42288 0.42543 0.43224 0.43397 Alpha virt. eigenvalues -- 0.43583 0.43947 0.44259 0.44391 0.44762 Alpha virt. eigenvalues -- 0.45367 0.45781 0.45978 0.46395 0.46646 Alpha virt. eigenvalues -- 0.46815 0.47657 0.48464 0.48791 0.49048 Alpha virt. eigenvalues -- 0.49552 0.50039 0.50335 0.50554 0.51042 Alpha virt. eigenvalues -- 0.51643 0.51894 0.52353 0.53168 0.53388 Alpha virt. eigenvalues -- 0.54185 0.54477 0.56317 0.57283 0.58083 Alpha virt. eigenvalues -- 0.58563 0.58718 0.59468 0.59981 0.60702 Alpha virt. eigenvalues -- 0.61102 0.61483 0.61500 0.62277 0.63109 Alpha virt. eigenvalues -- 0.63548 0.63755 0.64970 0.65452 0.66053 Alpha virt. eigenvalues -- 0.66637 0.66747 0.67155 0.67589 0.68177 Alpha virt. eigenvalues -- 0.68542 0.69061 0.69928 0.70420 0.71479 Alpha virt. eigenvalues -- 0.71732 0.72285 0.72432 0.73412 0.74038 Alpha virt. eigenvalues -- 0.74397 0.75673 0.75935 0.76114 0.77017 Alpha virt. eigenvalues -- 0.77566 0.78397 0.78569 0.79236 0.79674 Alpha virt. eigenvalues -- 0.80795 0.81176 0.81940 0.82485 0.82765 Alpha virt. eigenvalues -- 0.83303 0.84008 0.84867 0.85047 0.85772 Alpha virt. eigenvalues -- 0.86459 0.87089 0.87863 0.88590 0.88836 Alpha virt. eigenvalues -- 0.89287 0.90703 0.91250 0.91637 0.92314 Alpha virt. eigenvalues -- 0.93075 0.93635 0.94101 0.94823 0.94890 Alpha virt. eigenvalues -- 0.95561 0.96291 0.96677 0.97174 0.97365 Alpha virt. eigenvalues -- 0.97938 0.98606 0.99152 0.99553 1.00417 Alpha virt. eigenvalues -- 1.00679 1.01736 1.01904 1.02368 1.02705 Alpha virt. eigenvalues -- 1.04294 1.04801 1.04947 1.05098 1.05562 Alpha virt. eigenvalues -- 1.06395 1.07056 1.07596 1.08561 1.09214 Alpha virt. eigenvalues -- 1.10213 1.10544 1.12079 1.12385 1.12789 Alpha virt. eigenvalues -- 1.13617 1.14008 1.15143 1.15212 1.16467 Alpha virt. eigenvalues -- 1.17167 1.17859 1.18174 1.18318 1.19392 Alpha virt. eigenvalues -- 1.20833 1.21122 1.21476 1.21784 1.22074 Alpha virt. eigenvalues -- 1.23311 1.23699 1.24017 1.24564 1.24759 Alpha virt. eigenvalues -- 1.26070 1.26833 1.27236 1.28688 1.29217 Alpha virt. eigenvalues -- 1.29878 1.30090 1.30492 1.31148 1.31727 Alpha virt. eigenvalues -- 1.32156 1.33066 1.33565 1.33779 1.34343 Alpha virt. eigenvalues -- 1.34973 1.35317 1.35961 1.36398 1.37202 Alpha virt. eigenvalues -- 1.37726 1.38212 1.38551 1.39621 1.39866 Alpha virt. eigenvalues -- 1.40273 1.40721 1.41617 1.41755 1.42308 Alpha virt. eigenvalues -- 1.43271 1.43662 1.45033 1.45404 1.45852 Alpha virt. eigenvalues -- 1.46995 1.47484 1.47736 1.48045 1.48582 Alpha virt. eigenvalues -- 1.48888 1.49567 1.50437 1.51127 1.52191 Alpha virt. eigenvalues -- 1.52584 1.53284 1.53431 1.54808 1.55013 Alpha virt. eigenvalues -- 1.55274 1.56021 1.57064 1.58016 1.58232 Alpha virt. eigenvalues -- 1.58593 1.59513 1.59697 1.61091 1.61915 Alpha virt. eigenvalues -- 1.62218 1.63852 1.64284 1.65235 1.65808 Alpha virt. eigenvalues -- 1.66617 1.66821 1.66958 1.68079 1.68302 Alpha virt. eigenvalues -- 1.70208 1.70563 1.72440 1.72796 1.73430 Alpha virt. eigenvalues -- 1.74311 1.75551 1.76536 1.77061 1.78401 Alpha virt. eigenvalues -- 1.79319 1.80499 1.81492 1.82142 1.83616 Alpha virt. eigenvalues -- 1.84109 1.84287 1.84832 1.86422 1.87122 Alpha virt. eigenvalues -- 1.88166 1.88432 1.89338 1.90372 1.91145 Alpha virt. eigenvalues -- 1.91342 1.91505 1.92812 1.94438 1.95081 Alpha virt. eigenvalues -- 1.95403 1.97071 1.97700 1.98227 1.99047 Alpha virt. eigenvalues -- 1.99443 2.00370 2.02304 2.03079 2.03562 Alpha virt. eigenvalues -- 2.04770 2.05782 2.06545 2.06928 2.07819 Alpha virt. eigenvalues -- 2.10348 2.10597 2.11961 2.12831 2.13950 Alpha virt. eigenvalues -- 2.14972 2.15293 2.16441 2.16746 2.16955 Alpha virt. eigenvalues -- 2.17236 2.17839 2.18337 2.18749 2.19461 Alpha virt. eigenvalues -- 2.19849 2.20478 2.21974 2.23770 2.24338 Alpha virt. eigenvalues -- 2.25274 2.25686 2.26195 2.27697 2.28392 Alpha virt. 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Alpha virt. eigenvalues -- 3.35547 3.36235 3.37003 3.37847 3.37990 Alpha virt. eigenvalues -- 3.38805 3.39090 3.39575 3.40498 3.41962 Alpha virt. eigenvalues -- 3.42148 3.42174 3.43711 3.44383 3.44485 Alpha virt. eigenvalues -- 3.44935 3.45772 3.46272 3.46723 3.47204 Alpha virt. eigenvalues -- 3.47929 3.48899 3.49546 3.49610 3.50095 Alpha virt. eigenvalues -- 3.51104 3.51318 3.51919 3.52885 3.53296 Alpha virt. eigenvalues -- 3.54332 3.55153 3.55930 3.56316 3.57007 Alpha virt. eigenvalues -- 3.58133 3.58362 3.59276 3.60234 3.60565 Alpha virt. eigenvalues -- 3.61577 3.62427 3.62864 3.63653 3.64442 Alpha virt. eigenvalues -- 3.65061 3.66426 3.67030 3.67095 3.68059 Alpha virt. eigenvalues -- 3.69089 3.69515 3.70343 3.71241 3.71344 Alpha virt. eigenvalues -- 3.72398 3.73253 3.73915 3.74223 3.74873 Alpha virt. eigenvalues -- 3.76057 3.76350 3.77075 3.77698 3.78837 Alpha virt. eigenvalues -- 3.79099 3.80239 3.80514 3.80553 3.81118 Alpha virt. eigenvalues -- 3.81523 3.83292 3.83577 3.84050 3.84465 Alpha virt. eigenvalues -- 3.84936 3.85290 3.85839 3.87233 3.87926 Alpha virt. eigenvalues -- 3.88258 3.88317 3.89242 3.89882 3.90906 Alpha virt. eigenvalues -- 3.91231 3.91854 3.93282 3.93638 3.94690 Alpha virt. eigenvalues -- 3.94911 3.96110 3.96174 3.97257 3.97887 Alpha virt. eigenvalues -- 3.98197 3.98912 3.99447 4.01174 4.02538 Alpha virt. eigenvalues -- 4.03351 4.03647 4.04295 4.04738 4.05207 Alpha virt. eigenvalues -- 4.06203 4.06890 4.07611 4.07981 4.09160 Alpha virt. eigenvalues -- 4.09717 4.10113 4.10831 4.11499 4.11734 Alpha virt. eigenvalues -- 4.12861 4.13711 4.15106 4.15629 4.16219 Alpha virt. eigenvalues -- 4.16714 4.17381 4.18715 4.19119 4.19837 Alpha virt. eigenvalues -- 4.20335 4.21117 4.21296 4.21960 4.22981 Alpha virt. eigenvalues -- 4.23527 4.23741 4.23820 4.24816 4.25788 Alpha virt. eigenvalues -- 4.26181 4.26380 4.27161 4.28293 4.28808 Alpha virt. eigenvalues -- 4.29036 4.30414 4.30821 4.31403 4.32336 Alpha virt. eigenvalues -- 4.33091 4.34542 4.35094 4.35774 4.36895 Alpha virt. eigenvalues -- 4.37447 4.38253 4.39170 4.40686 4.42282 Alpha virt. eigenvalues -- 4.42696 4.43641 4.44908 4.45662 4.47499 Alpha virt. eigenvalues -- 4.49087 4.49976 4.50320 4.50986 4.51852 Alpha virt. eigenvalues -- 4.52294 4.52644 4.53212 4.53754 4.55536 Alpha virt. eigenvalues -- 4.56752 4.57411 4.59402 4.59514 4.61773 Alpha virt. eigenvalues -- 4.62655 4.63914 4.65150 4.65972 4.67041 Alpha virt. eigenvalues -- 4.68178 4.68441 4.69057 4.69660 4.70916 Alpha virt. eigenvalues -- 4.71231 4.71659 4.72159 4.73106 4.73475 Alpha virt. eigenvalues -- 4.74043 4.75742 4.76906 4.77177 4.77570 Alpha virt. eigenvalues -- 4.80214 4.80808 4.81884 4.82258 4.84088 Alpha virt. eigenvalues -- 4.86320 4.86537 4.88686 4.90163 4.90744 Alpha virt. eigenvalues -- 4.92021 4.93363 4.94410 4.95252 4.96038 Alpha virt. eigenvalues -- 4.96102 4.97697 4.98106 4.99762 5.00442 Alpha virt. eigenvalues -- 5.01545 5.02419 5.02972 5.04667 5.06028 Alpha virt. eigenvalues -- 5.07780 5.11182 5.11277 5.12765 5.13234 Alpha virt. eigenvalues -- 5.14163 5.14707 5.16775 5.17615 5.19054 Alpha virt. eigenvalues -- 5.19791 5.20500 5.22744 5.23873 5.25006 Alpha virt. eigenvalues -- 5.25657 5.26457 5.26799 5.29276 5.30165 Alpha virt. eigenvalues -- 5.30982 5.31341 5.32904 5.33233 5.34838 Alpha virt. eigenvalues -- 5.36058 5.37460 5.38246 5.38638 5.40564 Alpha virt. eigenvalues -- 5.41948 5.43127 5.44387 5.46081 5.47814 Alpha virt. eigenvalues -- 5.50675 5.50931 5.52775 5.54092 5.54466 Alpha virt. eigenvalues -- 5.55082 5.56437 5.57319 5.59401 5.60740 Alpha virt. eigenvalues -- 5.62445 5.63730 5.64767 5.67219 5.68029 Alpha virt. eigenvalues -- 5.69788 5.70632 5.73486 5.74987 5.76102 Alpha virt. eigenvalues -- 5.78937 5.80311 5.84791 5.86655 5.89216 Alpha virt. eigenvalues -- 5.92000 5.94205 5.97093 6.01290 6.04652 Alpha virt. eigenvalues -- 6.05805 6.09437 6.09964 6.19170 6.24948 Alpha virt. eigenvalues -- 6.25965 6.31631 6.36405 6.40941 6.43147 Alpha virt. eigenvalues -- 6.49397 6.58323 6.66800 6.70255 6.78856 Alpha virt. eigenvalues -- 6.81427 6.84080 6.85277 6.90184 6.90807 Alpha virt. eigenvalues -- 6.91390 6.93726 7.07630 7.16613 7.28524 Alpha virt. eigenvalues -- 7.32035 7.42063 7.47355 7.47703 7.58129 Alpha virt. eigenvalues -- 8.13339 8.13389 8.16923 8.19770 8.27324 Alpha virt. eigenvalues -- 10.78242 10.82521 10.97776 22.62891 22.79690 Alpha virt. eigenvalues -- 22.99044 23.06851 23.11203 23.13619 23.15454 Alpha virt. eigenvalues -- 23.20902 23.22225 23.25854 23.27798 23.29138 Alpha virt. eigenvalues -- 23.34797 23.40689 23.49812 23.55643 24.02102 Alpha virt. eigenvalues -- 24.05870 24.84209 44.24978 44.31487 44.45277 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.365583 0.047051 0.226857 -0.268182 0.143038 0.299330 2 C 0.047051 6.291504 -0.337911 0.320109 -0.279545 0.150166 3 C 0.226857 -0.337911 5.771243 -0.008993 0.286873 -0.266932 4 C -0.268182 0.320109 -0.008993 5.525502 0.123431 0.173488 5 C 0.143038 -0.279545 0.286873 0.123431 5.255567 0.276320 6 C 0.299330 0.150166 -0.266932 0.173488 0.276320 5.161881 7 C -0.076798 0.213455 -0.041012 -0.004612 -0.001879 0.004260 8 O 0.037267 -0.137424 0.003987 -0.000410 0.000547 0.000700 9 C -0.003933 0.007091 0.001029 0.000126 -0.000053 0.000062 10 C 0.000812 -0.005146 0.003591 -0.000311 0.000121 -0.000232 11 C 0.027162 0.067358 -0.086763 0.013018 -0.003302 0.002265 12 C -0.007889 -0.043104 -0.008417 -0.005595 0.001552 -0.000759 13 O 0.005389 -0.160003 0.371110 -0.079238 0.011474 -0.002045 14 H 0.438072 -0.062637 0.017088 -0.007470 0.013885 -0.037938 15 H -0.012579 0.041747 -0.111458 0.455216 -0.076240 0.024405 16 H 0.009087 -0.003940 0.011208 -0.036827 0.426986 -0.037510 17 H -0.000158 -0.000064 -0.000005 -0.000005 -0.000000 0.000004 18 H 0.001894 -0.003232 0.000814 -0.000094 0.000017 0.000035 19 H -0.001180 0.003314 -0.000051 0.000011 -0.000009 -0.000070 20 H -0.000495 0.004581 -0.000242 0.000107 -0.000018 0.000037 21 H -0.044828 0.012907 -0.004667 0.012206 -0.040574 0.434483 22 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-0.000011 -0.007864 -0.034892 -0.023970 12 C -0.001088 -0.015028 0.000014 0.004258 0.404052 0.188297 13 O 0.000006 -0.000690 0.000013 -0.000025 -0.013645 0.005969 14 H -0.001066 -0.000040 -0.004220 0.000488 -0.000047 0.000063 15 H 0.000000 0.000002 0.000005 0.000000 0.000142 -0.001540 16 H -0.000000 0.000000 -0.003929 0.000000 0.000002 0.000014 17 H 0.001272 -0.007227 0.000000 -0.002925 0.000160 0.001797 18 H -0.012095 0.005298 -0.000002 0.008755 0.001594 -0.003769 19 H 0.594799 -0.000313 0.000003 -0.047280 -0.000068 0.000033 20 H -0.000313 0.564710 -0.000000 0.003254 0.002877 -0.014222 21 H 0.000003 -0.000000 0.494391 -0.000000 -0.000000 -0.000004 22 H -0.047280 0.003254 -0.000000 0.638860 0.000116 -0.000473 23 H -0.000068 0.002877 -0.000000 0.000116 0.475378 -0.022996 24 C 0.000033 -0.014222 -0.000004 -0.000473 -0.022996 5.375081 25 C -0.000006 0.000483 0.000000 0.000020 -0.004872 0.223101 26 C -0.000008 0.000194 -0.000000 0.000118 0.013836 0.259684 27 C 0.000000 -0.000116 -0.000000 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-0.000855 0.000246 -0.000103 -0.000185 3 C -0.000904 0.004630 0.000166 0.000122 -0.000210 0.000230 4 C 0.000670 0.000265 -0.000274 0.001037 -0.000042 0.000003 5 C -0.000142 0.000007 0.000058 -0.000129 0.000003 0.000001 6 C 0.000054 -0.000006 -0.000014 0.000035 -0.000001 -0.000000 7 C -0.001550 -0.000644 0.000388 0.000018 0.000021 -0.000218 8 O 0.000044 0.000153 0.000001 0.000001 0.000000 0.000021 9 C -0.000028 0.000304 -0.000000 0.000009 -0.000020 0.000152 10 C 0.000647 -0.003479 0.000272 -0.000007 0.000288 -0.001068 11 C 0.009956 -0.025075 -0.003443 0.000595 -0.000677 -0.000604 12 C -0.021333 -0.101546 -0.028680 -0.002933 0.014360 -0.001902 13 O 0.000927 0.000487 0.000630 -0.000734 0.000194 -0.000135 14 H -0.000001 0.000000 0.000000 -0.000001 0.000000 0.000000 15 H 0.000543 -0.000050 -0.000183 0.000100 -0.000006 -0.000001 16 H -0.000002 0.000000 0.000000 -0.000001 0.000000 0.000000 17 H 0.000241 0.000076 0.000003 -0.000000 -0.000117 0.000387 18 H 0.000137 0.000914 -0.000046 0.000020 0.000026 0.000052 19 H -0.000006 -0.000008 0.000000 -0.000000 -0.000001 -0.000011 20 H 0.000483 0.000194 -0.000116 0.000034 0.001316 0.002416 21 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000020 0.000118 -0.000001 0.000000 0.000018 0.000129 23 H -0.004872 0.013836 -0.001311 0.004247 -0.001219 0.000219 24 C 0.223101 0.259684 0.072252 -0.041243 0.059455 -0.019509 25 C 5.199581 0.019496 0.307357 0.426034 -0.099147 0.001387 26 C 0.019496 5.325293 -0.105804 0.009199 0.220232 0.408327 27 C 0.307357 -0.105804 5.173811 -0.031821 0.095988 0.001875 28 H 0.426034 0.009199 -0.031821 0.482811 -0.004208 -0.000273 29 C -0.099147 0.220232 0.095988 -0.004208 5.339437 -0.011374 30 H 0.001387 0.408327 0.001875 -0.000273 -0.011374 0.462228 31 C 0.069719 0.149648 0.283980 0.012097 0.170460 0.000999 32 H -0.031709 -0.006119 0.435669 -0.006553 0.016703 0.000058 33 H -0.000115 -0.025433 0.003571 0.000025 0.433159 -0.002582 34 H 0.000713 0.000890 0.000294 -0.000480 -0.000204 0.000137 35 Cl -0.037107 0.005776 0.031147 0.005591 0.000394 0.000124 36 H 0.000124 0.000653 -0.000013 0.000003 0.000005 0.000175 37 O 0.001847 0.013322 -0.050830 -0.000134 -0.082333 -0.000075 38 C -0.000303 -0.005692 0.001699 0.000022 -0.007474 -0.000095 39 H 0.000105 0.000508 -0.001065 0.000000 -0.000946 0.000002 40 H -0.000495 -0.002618 0.002935 -0.000003 0.004847 -0.000030 41 H 0.000006 -0.001405 0.001211 -0.000001 0.003558 0.000010 31 32 33 34 35 36 1 C -0.000003 0.000000 0.000000 0.001133 -0.000557 0.004320 2 C 0.000063 -0.000003 0.000001 0.009575 0.000664 -0.072685 3 C 0.000105 -0.000001 -0.000004 -0.028634 -0.005655 0.008794 4 C 0.000024 -0.000003 -0.000000 -0.014033 -0.006024 0.000674 5 C -0.000003 0.000000 0.000000 0.004030 -0.005953 -0.000278 6 C 0.000001 -0.000000 -0.000000 -0.000771 0.000639 0.000811 7 C -0.000059 0.000000 0.000002 -0.004108 0.001088 0.415065 8 O 0.000000 -0.000000 -0.000000 -0.000003 -0.000000 -0.030839 9 C -0.000000 0.000000 0.000000 -0.000026 0.000003 0.000233 10 C 0.000047 -0.000002 -0.000003 0.000034 -0.000001 0.006569 11 C -0.000359 0.000022 0.000123 -0.001540 -0.000155 -0.058137 12 C -0.003192 -0.000489 -0.000600 0.002668 -0.013938 0.007106 13 O 0.000074 0.000000 -0.000002 0.313878 -0.055066 0.003633 14 H -0.000000 0.000000 0.000000 0.000039 -0.000002 0.001834 15 H 0.000015 -0.000002 -0.000000 0.000333 0.041071 0.000082 16 H -0.000000 0.000000 0.000000 -0.000025 -0.000184 -0.000000 17 H -0.000015 0.000000 0.000003 0.000002 -0.000000 -0.000155 18 H 0.000019 -0.000001 -0.000001 0.000001 -0.000000 0.000574 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.001533 20 H 0.000013 -0.000000 0.000006 -0.000230 0.000005 -0.007413 21 H 0.000000 -0.000000 -0.000000 -0.000008 0.000002 0.000010 22 H 0.000001 -0.000000 -0.000000 0.000001 -0.000000 0.006781 23 H 0.000627 -0.000074 0.000000 -0.000403 -0.000603 0.000732 24 C -0.122874 0.012416 0.008086 -0.000302 0.021880 0.000058 25 C 0.069719 -0.031709 -0.000115 0.000713 -0.037107 0.000124 26 C 0.149648 -0.006119 -0.025433 0.000890 0.005776 0.000653 27 C 0.283980 0.435669 0.003571 0.000294 0.031147 -0.000013 28 H 0.012097 -0.006553 0.000025 -0.000480 0.005591 0.000003 29 C 0.170460 0.016703 0.433159 -0.000204 0.000394 0.000005 30 H 0.000999 0.000058 -0.002582 0.000137 0.000124 0.000175 31 C 4.907182 -0.068089 -0.038573 0.000025 -0.006561 0.000007 32 H -0.068089 0.485639 -0.000013 0.000007 0.000737 0.000000 33 H -0.038573 -0.000013 0.471260 -0.000003 0.000007 -0.000001 34 H 0.000025 0.000007 -0.000003 0.391993 0.090664 0.000124 35 Cl -0.006561 0.000737 0.000007 0.090664 17.751661 0.000004 36 H 0.000007 0.000000 -0.000001 0.000124 0.000004 0.605181 37 O 0.403838 0.010544 -0.007870 -0.000000 -0.000023 0.000000 38 C -0.056828 -0.000431 0.003522 -0.000000 -0.000020 0.000000 39 H 0.003235 -0.000215 -0.000508 -0.000000 0.000000 0.000000 40 H -0.008717 0.000171 0.001660 0.000000 0.000001 0.000000 41 H -0.007087 0.000119 0.000972 -0.000000 0.000000 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000002 -0.000000 -0.000001 0.000002 12 C 0.000091 0.000070 -0.000001 0.000006 -0.000008 13 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H 0.000000 0.000001 0.000000 -0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.001934 0.000868 -0.000074 0.000422 0.000080 25 C 0.001847 -0.000303 0.000105 -0.000495 0.000006 26 C 0.013322 -0.005692 0.000508 -0.002618 -0.001405 27 C -0.050830 0.001699 -0.001065 0.002935 0.001211 28 H -0.000134 0.000022 0.000000 -0.000003 -0.000001 29 C -0.082333 -0.007474 -0.000946 0.004847 0.003558 30 H -0.000075 -0.000095 0.000002 -0.000030 0.000010 31 C 0.403838 -0.056828 0.003235 -0.008717 -0.007087 32 H 0.010544 -0.000431 -0.000215 0.000171 0.000119 33 H -0.007870 0.003522 -0.000508 0.001660 0.000972 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000023 -0.000020 0.000000 0.000001 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.817589 0.231519 -0.027255 -0.036962 -0.036533 38 C 0.231519 4.763532 0.404176 0.408828 0.410244 39 H -0.027255 0.404176 0.518079 -0.018939 -0.018630 40 H -0.036962 0.408828 -0.018939 0.542637 -0.032312 41 H -0.036533 0.410244 -0.018630 -0.032312 0.539588 Mulliken charges: 1 1 C -0.190256 2 C -0.040155 3 C 0.175449 4 C -0.194630 5 C -0.136088 6 C -0.182899 7 C 0.190053 8 O -0.355399 9 C 0.027457 10 C -0.183682 11 C 0.043249 12 C 0.106635 13 O -0.382634 14 H 0.144255 15 H 0.108286 16 H 0.148736 17 H 0.107256 18 H 0.102374 19 H 0.099866 20 H 0.084847 21 H 0.144715 22 H 0.084806 23 H 0.180307 24 C 0.004730 25 C -0.067903 26 C -0.152699 27 C -0.188886 28 H 0.146387 29 C -0.152393 30 H 0.159133 31 C 0.310182 32 H 0.151617 33 H 0.153310 34 H 0.234228 35 Cl -0.819607 36 H 0.107503 37 O -0.234796 38 C -0.153638 39 H 0.141527 40 H 0.138571 41 H 0.140186 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.046002 2 C -0.040155 3 C 0.175449 4 C -0.086344 5 C 0.012648 6 C -0.038184 7 C 0.297556 8 O -0.355399 9 C 0.212129 10 C 0.025948 11 C 0.128096 12 C 0.286942 13 O -0.148406 24 C 0.004730 25 C 0.078484 26 C 0.006434 27 C -0.037269 29 C 0.000917 31 C 0.310182 35 Cl -0.819607 37 O -0.234796 38 C 0.266646 Electronic spatial extent (au): = 8734.7684 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.3896 Y= 16.1477 Z= 2.8356 Tot= 17.9832 Quadrupole moment (field-independent basis, Debye-Ang): XX= -95.8468 YY= -172.8192 ZZ= -134.6930 XY= -14.6461 XZ= 9.8112 YZ= -14.0747 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 38.6062 YY= -38.3662 ZZ= -0.2400 XY= -14.6461 XZ= 9.8112 YZ= -14.0747 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -350.3141 YYY= 389.9553 ZZZ= 22.3376 XYY= 48.5590 XXY= 75.7048 XXZ= -10.7515 XZZ= -25.4857 YZZ= 70.9996 YYZ= 46.9829 XYZ= 16.1423 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6062.5851 YYYY= -3823.9987 ZZZZ= -574.5945 XXXY= -157.7620 XXXZ= 399.6211 YYYX= -166.7902 YYYZ= -140.8176 ZZZX= -23.0764 ZZZY= -26.1025 XXYY= -1850.2342 XXZZ= -1389.4764 YYZZ= -659.4701 XXYZ= -53.1477 YYXZ= 3.0165 ZZXY= 18.4581 N-N= 1.903481510804D+03 E-N=-7.052594135531D+03 KE= 1.378341968299D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 591.895 26.221 365.855 23.681 -30.986 286.457 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53957 LenP2D= 109345. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044122 0.000023927 0.000017523 2 6 -0.000005183 0.000006660 -0.000016138 3 6 -0.000000035 -0.000013334 -0.000006190 4 6 0.000001490 0.000017309 0.000036815 5 6 -0.000034624 0.000035683 0.000068335 6 6 -0.000042642 0.000057973 0.000064846 7 6 -0.000018377 -0.000007371 -0.000073081 8 8 -0.000097348 0.000013564 -0.000146398 9 6 0.000044112 -0.000002124 -0.000050801 10 6 0.000076518 -0.000031183 0.000037124 11 6 0.000007857 0.000030317 -0.000005969 12 6 0.000001342 0.000001726 -0.000009485 13 8 0.000024481 -0.000032311 -0.000037546 14 1 -0.000051434 0.000041417 0.000012563 15 1 0.000009493 0.000002118 0.000041308 16 1 -0.000032900 0.000057970 0.000106724 17 1 0.000129943 -0.000051889 0.000112847 18 1 0.000129384 -0.000057539 -0.000057458 19 1 0.000065501 -0.000057081 -0.000084092 20 1 -0.000000949 0.000053890 0.000042462 21 1 -0.000067407 0.000070360 0.000092830 22 1 -0.000015958 -0.000000155 0.000049446 23 1 -0.000003287 -0.000014862 -0.000040417 24 6 -0.000009170 0.000004491 -0.000010005 25 6 0.000014179 -0.000025266 -0.000041495 26 6 -0.000006260 0.000035175 0.000019809 27 6 0.000004912 -0.000039401 -0.000041754 28 1 0.000013259 -0.000047042 -0.000067597 29 6 -0.000017688 0.000023382 0.000023820 30 1 -0.000024342 0.000059072 0.000049087 31 6 0.000007239 -0.000009613 -0.000011706 32 1 0.000023118 -0.000063169 -0.000069983 33 1 -0.000015009 0.000047914 0.000049708 34 1 0.000017764 -0.000029056 -0.000044328 35 17 0.000013238 -0.000033491 -0.000050017 36 1 -0.000072457 -0.000062260 -0.000012486 37 8 0.000005042 -0.000017778 -0.000022293 38 6 -0.000006328 0.000004513 0.000006655 39 1 0.000004546 -0.000021151 -0.000001871 40 1 -0.000018503 -0.000018900 0.000055110 41 1 -0.000009396 0.000047513 0.000014098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146398 RMS 0.000045651 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 40 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 3.29716 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.131577 -0.352215 0.349618 2 6 0 2.903431 -0.316023 -0.301757 3 6 0 2.206595 -1.516301 -0.492030 4 6 0 2.724132 -2.724600 -0.031457 5 6 0 3.957340 -2.738772 0.607822 6 6 0 4.663019 -1.555947 0.801507 7 6 0 2.313168 0.951228 -0.862114 8 8 0 3.145894 2.062578 -0.543169 9 6 0 2.344071 3.182895 -0.182026 10 6 0 1.128772 2.582564 0.506916 11 6 0 0.860877 1.348742 -0.395616 12 6 0 0.095366 0.348098 0.347888 13 8 0 1.003159 -1.418157 -1.110485 14 1 0 4.669479 0.572221 0.495861 15 1 0 2.155959 -3.632112 -0.178783 16 1 0 4.365003 -3.678575 0.955519 17 1 0 0.268969 3.246966 0.540066 18 1 0 1.379361 2.274681 1.521756 19 1 0 2.936703 3.825602 0.465506 20 1 0 0.312868 1.684047 -1.271371 21 1 0 5.622543 -1.569275 1.299598 22 1 0 2.046250 3.746913 -1.072266 23 1 0 0.642001 -0.193907 1.110571 24 6 0 -1.275367 0.153728 0.317640 25 6 0 -1.861659 -0.743430 1.258841 26 6 0 -2.132631 0.796409 -0.617273 27 6 0 -3.206804 -0.958784 1.283423 28 1 0 -1.218079 -1.250901 1.962786 29 6 0 -3.480293 0.570057 -0.613905 30 1 0 -1.718558 1.468987 -1.352600 31 6 0 -4.035117 -0.310092 0.342962 32 1 0 -3.662291 -1.630132 1.995965 33 1 0 -4.109625 1.060296 -1.338253 34 1 0 0.437630 -2.237532 -0.972616 35 17 0 -0.805397 -3.714984 -0.652723 36 1 0 2.254749 0.846836 -1.950276 37 8 0 -5.324983 -0.588873 0.424735 38 6 0 -6.254119 0.002647 -0.501568 39 1 0 -7.226038 -0.384027 -0.217690 40 1 0 -6.242702 1.087254 -0.410858 41 1 0 -6.015253 -0.298110 -1.520142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390661 0.000000 3 C 2.401879 1.400875 0.000000 4 C 2.784660 2.430320 1.392824 0.000000 5 C 2.406800 2.794239 2.401920 1.389130 0.000000 6 C 1.391261 2.418833 2.776477 2.412232 1.390889 7 C 2.544379 1.506100 2.497403 3.790857 4.298851 8 O 2.756785 2.403084 3.700442 4.832888 5.003618 9 C 3.996851 3.545369 4.711416 5.921622 6.188104 10 C 4.201726 3.493590 4.354341 5.567855 6.027238 11 C 3.761130 2.636717 3.166816 4.494045 5.225203 12 C 4.096515 2.957756 2.939172 4.061500 4.950876 13 O 3.613189 2.340893 1.356606 2.415128 3.663849 14 H 1.079494 2.131689 3.376929 3.864126 3.388562 15 H 3.865229 3.401512 2.139473 1.080788 2.159115 16 H 3.389141 3.876040 3.380762 2.139310 1.081809 17 H 5.283002 4.510426 5.244838 6.481825 7.031197 18 H 3.981103 3.515641 4.371635 5.404969 5.711039 19 H 4.346873 4.212227 5.475934 6.572465 6.644769 20 H 4.621310 3.413422 3.799447 5.175688 6.031159 21 H 2.146318 3.395372 3.857647 3.392237 2.149228 22 H 4.813853 4.223256 5.297528 6.589634 6.966998 23 H 3.575088 2.669017 2.600964 3.470433 4.209581 24 C 5.430658 4.250491 3.945710 4.939902 5.985983 25 C 6.074422 5.032318 4.495950 5.159397 6.185949 26 C 6.441624 5.167106 4.918658 6.027340 7.147455 27 C 7.422381 6.345148 5.724329 6.326374 7.412810 28 H 5.659396 4.794684 4.221960 4.657233 5.552895 29 C 7.727841 6.452481 6.058749 7.049035 8.231607 30 H 6.359119 5.064910 5.005931 6.250526 7.332415 31 C 8.166805 6.968440 6.411796 7.187314 8.357512 32 H 8.067707 7.079203 6.375492 6.789307 7.823989 33 H 8.530035 7.221602 6.873833 7.920441 9.126667 34 H 4.352926 3.197253 1.969867 2.520140 3.890679 35 Cl 6.056947 5.042967 3.732576 3.718118 5.022512 36 H 3.201518 2.119114 2.777267 4.081340 4.722210 37 O 9.459819 8.264928 7.643641 8.340125 9.529801 38 C 10.426558 9.165271 8.595986 9.395097 10.631087 39 H 11.371819 10.130046 9.504308 10.223446 11.458370 40 H 10.501241 9.253802 8.841703 9.750810 10.941529 41 H 10.317804 9.001539 8.374950 9.191348 10.485116 6 7 8 9 10 6 C 0.000000 7 C 3.817769 0.000000 8 O 4.147716 1.424871 0.000000 9 C 5.366701 2.333197 1.424238 0.000000 10 C 5.450225 2.436862 2.332776 1.520523 0.000000 11 C 4.932201 1.576321 2.398465 2.368459 1.551982 12 C 4.969367 2.597406 3.610975 3.656987 2.466994 13 O 4.131498 2.718787 4.126582 4.881574 4.317122 14 H 2.150014 2.745896 2.371089 3.561274 4.071635 15 H 3.399526 4.636665 5.791567 6.817603 6.336205 16 H 2.148972 5.380417 6.057485 7.242785 7.062315 17 H 6.514906 3.378649 3.294369 2.198083 1.087102 18 H 5.096556 2.882075 2.725718 2.158330 1.089718 19 H 5.661637 3.226979 2.041920 1.087926 2.194418 20 H 5.806737 2.169266 2.949508 2.749364 2.152984 21 H 1.081184 4.688059 4.766544 5.960429 6.169286 22 H 6.203130 2.816249 2.079938 1.095143 2.165939 23 H 4.256673 2.827653 3.754472 3.996328 2.882730 24 C 6.198512 3.860753 4.892060 4.746140 3.422712 25 C 6.590960 4.979909 6.016353 5.931296 4.535449 26 C 7.329896 4.455227 5.428766 5.091720 3.884701 27 C 7.907146 6.222666 7.267863 7.079071 5.651666 28 H 6.002410 5.029825 6.025215 6.078460 4.724693 29 C 8.534449 5.811290 6.792568 6.398176 5.152660 30 H 7.383422 4.094321 4.966932 4.562091 3.578427 31 C 8.798863 6.583606 7.614573 7.291818 5.921157 32 H 8.410887 7.109019 8.150748 7.999078 6.551210 33 H 9.401201 6.441341 7.367448 6.891478 5.758711 34 H 4.633140 3.701087 5.100006 5.800049 5.089206 35 Cl 6.056385 5.616300 7.000351 7.597462 6.689161 36 H 4.375550 1.094717 2.062066 2.931187 3.212222 37 O 10.041781 7.897420 8.928762 8.567892 7.191364 38 C 11.104554 8.627178 9.623164 9.173055 7.885435 39 H 11.990072 9.653738 10.661556 10.213285 8.895424 40 H 11.286766 8.568842 9.440048 8.841761 7.577394 41 H 10.999895 8.447274 9.510727 9.153482 7.965196 11 12 13 14 15 11 C 0.000000 12 C 1.462906 0.000000 13 O 2.861296 2.463858 0.000000 14 H 3.987878 4.581991 4.470332 0.000000 15 H 5.151035 4.512814 2.664322 4.944628 0.000000 16 H 6.275219 5.900263 4.547511 4.286404 2.483682 17 H 2.197523 2.910414 5.002672 5.149826 7.169322 18 H 2.191461 2.595829 4.550525 3.843919 6.195574 19 H 3.344461 4.492222 5.806837 3.686180 7.526099 20 H 1.086135 2.110466 3.182147 4.831080 5.731691 21 H 5.836269 5.927205 5.212490 2.477968 4.296291 22 H 2.759381 4.168300 5.269483 4.406702 7.433731 23 H 2.167089 1.083635 2.561702 4.145528 3.971871 24 C 2.549575 1.384776 3.114811 5.962223 5.133519 25 C 3.811379 2.418928 3.778378 6.705881 5.152911 26 C 3.052097 2.469108 3.870496 6.896234 6.180297 27 C 4.968891 3.672532 4.864730 8.062262 6.167977 28 H 4.079493 2.624849 3.795638 6.335533 4.651947 29 C 4.415853 3.709400 4.929597 8.224985 7.043784 30 H 2.753863 2.727338 3.975168 6.710292 6.512367 31 C 5.221876 4.182599 5.359528 8.750535 7.045385 32 H 5.920507 4.555166 5.609045 8.747518 6.526061 33 H 5.067313 4.586093 5.686402 8.981919 7.913318 34 H 3.656970 2.923415 1.005090 5.287692 2.351101 35 Cl 5.337030 4.280330 2.959025 7.047953 3.000186 36 H 2.147499 3.192683 2.720647 3.448177 4.817564 37 O 6.533927 5.501273 6.564296 10.061932 8.098767 38 C 7.241986 6.415362 7.420077 10.983819 9.167609 39 H 8.272385 7.379624 8.341834 11.955204 9.928415 40 H 7.108407 6.425976 7.698640 10.961894 9.636585 41 H 7.159458 6.422366 7.119018 10.908036 8.926562 16 17 18 19 20 16 H 0.000000 17 H 8.056873 0.000000 18 H 6.684006 1.772575 0.000000 19 H 7.654595 2.730784 2.438510 0.000000 20 H 7.080716 2.392895 3.047591 3.806246 0.000000 21 H 2.479707 7.241120 5.729742 6.083925 6.736961 22 H 8.039054 2.451181 3.056330 1.778719 2.701791 23 H 5.101735 3.507739 2.608965 4.673138 3.051014 24 C 6.848884 3.464472 3.604985 5.589817 2.718330 25 C 6.890457 4.580335 4.436476 6.673058 4.125916 26 C 8.044775 3.621098 4.369762 6.003880 2.682575 27 C 8.052144 5.506533 5.616494 7.829560 5.089167 28 H 6.170817 4.946337 4.401242 6.728666 4.627904 29 C 9.058842 4.749153 5.575215 7.276093 4.007656 30 H 8.296656 3.270115 4.302111 5.525450 2.044392 31 C 9.071048 5.587188 6.114505 8.107112 5.048528 32 H 8.349616 6.431215 6.394582 8.697934 6.120552 33 H 9.976853 5.242299 6.307404 7.781465 4.466764 34 H 4.606361 5.691781 5.241070 6.713803 3.934921 35 Cl 5.414869 7.144631 6.736290 8.492007 5.548222 36 H 5.777210 3.988201 3.854873 3.895396 2.220976 37 O 10.184489 6.783750 7.372355 9.367214 6.310967 38 C 11.333147 7.359435 8.217420 10.001071 6.822391 39 H 12.107134 8.362621 9.173183 11.021299 7.888110 40 H 11.709121 6.926072 7.952410 9.619150 6.638685 41 H 11.194022 7.503563 8.399565 10.054119 6.635958 21 22 23 24 25 21 H 0.000000 22 H 6.832090 0.000000 23 H 5.170413 4.718766 0.000000 24 C 7.177336 5.086841 2.103780 0.000000 25 C 7.529739 6.392885 2.567542 1.426355 0.000000 26 C 8.331482 5.135713 3.415370 1.421971 2.442198 27 C 8.850442 7.435552 3.927876 2.429170 1.362497 28 H 6.880065 6.696680 2.302912 2.163972 1.080399 29 C 9.544625 6.391024 4.533295 2.429568 2.802213 30 H 8.375975 4.409231 3.795347 2.171640 3.425622 31 C 9.786271 7.446153 4.741113 2.798570 2.398028 32 H 9.311110 8.421050 4.623158 3.419991 2.138193 33 H 10.420557 6.721865 5.490693 3.405417 3.879649 34 H 5.700250 6.197674 2.925379 3.212047 3.535317 35 Cl 7.052237 7.999238 4.195492 4.016143 3.687804 36 H 5.267002 3.037239 3.612878 4.252712 5.456389 37 O 11.026101 8.681885 6.019241 4.118533 3.565703 38 C 12.114877 9.123670 7.084779 5.047959 4.790551 39 H 12.992037 10.186771 7.981633 5.998854 5.575471 40 H 12.278716 8.730291 7.166258 5.106525 5.033174 41 H 12.041806 9.030539 7.158948 5.103735 5.017310 26 27 28 29 30 26 C 0.000000 27 C 2.801285 0.000000 28 H 3.418274 2.121767 0.000000 29 C 1.366543 2.451939 3.882376 0.000000 30 H 1.079131 3.880408 4.317413 2.111269 0.000000 31 C 2.401219 1.411159 3.382996 1.413537 3.377351 32 H 3.880332 1.079765 2.473679 3.418388 4.959387 33 H 2.120838 3.430008 4.959792 1.077531 2.425786 34 H 3.992156 4.472896 3.511609 4.833358 4.304860 35 Cl 4.702709 4.136671 3.617029 5.051549 5.310107 36 H 4.585689 6.598911 5.636762 5.895184 4.065889 37 O 3.632616 2.315354 4.435149 2.413456 4.516637 38 C 4.198822 3.660146 5.745096 2.833493 4.842078 39 H 5.243652 4.328733 6.449925 3.885598 5.920644 40 H 4.125516 4.034048 6.028931 2.817734 4.636861 41 H 4.133750 4.022916 6.004288 2.828604 4.648902 31 32 33 34 35 31 C 0.000000 32 H 2.148004 0.000000 33 H 2.170253 4.307612 0.000000 34 H 5.044922 5.098113 5.629111 0.000000 35 Cl 4.797475 4.418597 5.847321 1.957118 0.000000 36 H 6.794103 7.531238 6.397295 3.710939 5.644318 37 O 1.322180 2.513470 2.702772 6.154541 5.600012 38 C 2.394787 3.952368 2.533282 7.072467 6.597893 39 H 3.240644 4.376453 3.612999 7.920682 7.246320 40 H 2.719238 4.453707 2.326114 7.483089 7.258393 41 H 2.718867 4.435507 2.347289 6.760239 6.290472 36 37 38 39 40 36 H 0.000000 37 O 8.071819 0.000000 38 C 8.672499 1.439176 0.000000 39 H 9.716079 2.017098 1.083850 0.000000 40 H 8.639113 2.085624 1.088454 1.780149 0.000000 41 H 8.359954 2.084121 1.088579 1.780383 1.789268 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3950116 0.1591474 0.1220023 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1903.4790423231 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1903.3878935514 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53961 LenP2D= 109351. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.08D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000157 -0.000656 -0.002864 Rot= 1.000000 0.000164 0.000025 -0.000069 Ang= 0.02 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26730675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 2955. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2619 2353. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 2955. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2978 782. Error on total polarization charges = 0.01953 SCF Done: E(RB3LYP) = -1383.68636481 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.64954346D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41764 -19.20513 -19.15292 -19.14336 -10.29120 Alpha occ. eigenvalues -- -10.25868 -10.24721 -10.24066 -10.23773 -10.22809 Alpha occ. eigenvalues -- -10.22380 -10.21998 -10.21785 -10.21266 -10.20887 Alpha occ. eigenvalues -- -10.20306 -10.19527 -10.18491 -10.17855 -10.17746 Alpha occ. eigenvalues -- -10.17366 -10.17162 -9.35046 -7.10680 -7.10605 Alpha occ. eigenvalues -- -7.10600 -1.11756 -1.06098 -1.05611 -0.90417 Alpha occ. eigenvalues -- -0.86182 -0.85107 -0.80119 -0.79535 -0.78919 Alpha occ. eigenvalues -- -0.75229 -0.74415 -0.72887 -0.70998 -0.68958 Alpha occ. eigenvalues -- -0.65608 -0.63963 -0.62853 -0.61114 -0.60844 Alpha occ. eigenvalues -- -0.57783 -0.56965 -0.54719 -0.54371 -0.52672 Alpha occ. eigenvalues -- -0.50931 -0.50212 -0.49720 -0.49358 -0.47875 Alpha occ. eigenvalues -- -0.47344 -0.46548 -0.45822 -0.44840 -0.44292 Alpha occ. eigenvalues -- -0.43402 -0.43313 -0.42259 -0.41996 -0.41515 Alpha occ. eigenvalues -- -0.40371 -0.39438 -0.38738 -0.37958 -0.37188 Alpha occ. eigenvalues -- -0.36769 -0.36210 -0.35657 -0.34727 -0.34243 Alpha occ. eigenvalues -- -0.33705 -0.30035 -0.28290 -0.27583 -0.25945 Alpha occ. eigenvalues -- -0.25619 -0.25056 -0.24954 -0.23215 Alpha virt. eigenvalues -- -0.13173 -0.04216 -0.01897 -0.00689 -0.00209 Alpha virt. eigenvalues -- 0.03030 0.04169 0.04521 0.05168 0.05827 Alpha virt. eigenvalues -- 0.06366 0.07219 0.07499 0.08636 0.08995 Alpha virt. eigenvalues -- 0.09229 0.09644 0.09810 0.10482 0.11014 Alpha virt. eigenvalues -- 0.11480 0.11892 0.12122 0.12360 0.12761 Alpha virt. eigenvalues -- 0.13580 0.13807 0.14299 0.14479 0.15278 Alpha virt. eigenvalues -- 0.15799 0.16576 0.17278 0.17663 0.18346 Alpha virt. eigenvalues -- 0.18878 0.19499 0.19579 0.19923 0.20476 Alpha virt. eigenvalues -- 0.21111 0.21387 0.21868 0.21966 0.22387 Alpha virt. eigenvalues -- 0.22915 0.23058 0.23769 0.24235 0.24590 Alpha virt. eigenvalues -- 0.25046 0.25433 0.25710 0.26942 0.27342 Alpha virt. eigenvalues -- 0.27880 0.28048 0.28813 0.29012 0.29958 Alpha virt. eigenvalues -- 0.30197 0.31034 0.31235 0.31717 0.32002 Alpha virt. eigenvalues -- 0.32486 0.33090 0.33475 0.33583 0.33786 Alpha virt. eigenvalues -- 0.34805 0.35220 0.35481 0.36107 0.36208 Alpha virt. eigenvalues -- 0.36843 0.37210 0.37352 0.37731 0.37874 Alpha virt. eigenvalues -- 0.38433 0.38809 0.39112 0.39649 0.39826 Alpha virt. eigenvalues -- 0.40388 0.40763 0.40925 0.41428 0.41830 Alpha virt. eigenvalues -- 0.42188 0.42287 0.42564 0.43202 0.43391 Alpha virt. eigenvalues -- 0.43572 0.43953 0.44270 0.44380 0.44774 Alpha virt. eigenvalues -- 0.45367 0.45779 0.45969 0.46394 0.46655 Alpha virt. eigenvalues -- 0.46816 0.47660 0.48473 0.48798 0.49036 Alpha virt. eigenvalues -- 0.49556 0.50032 0.50327 0.50556 0.51012 Alpha virt. eigenvalues -- 0.51635 0.51917 0.52338 0.53181 0.53388 Alpha virt. eigenvalues -- 0.54215 0.54462 0.56291 0.57276 0.58074 Alpha virt. eigenvalues -- 0.58546 0.58736 0.59458 0.59972 0.60698 Alpha virt. eigenvalues -- 0.61086 0.61472 0.61495 0.62263 0.63108 Alpha virt. eigenvalues -- 0.63549 0.63749 0.64945 0.65468 0.66062 Alpha virt. eigenvalues -- 0.66630 0.66731 0.67145 0.67582 0.68168 Alpha virt. eigenvalues -- 0.68513 0.69051 0.69892 0.70432 0.71481 Alpha virt. eigenvalues -- 0.71708 0.72274 0.72410 0.73425 0.74033 Alpha virt. eigenvalues -- 0.74397 0.75688 0.75947 0.76133 0.76992 Alpha virt. eigenvalues -- 0.77574 0.78418 0.78578 0.79218 0.79668 Alpha virt. eigenvalues -- 0.80790 0.81172 0.81950 0.82461 0.82799 Alpha virt. eigenvalues -- 0.83283 0.84003 0.84869 0.85037 0.85816 Alpha virt. eigenvalues -- 0.86444 0.87107 0.87872 0.88615 0.88849 Alpha virt. eigenvalues -- 0.89322 0.90731 0.91241 0.91649 0.92333 Alpha virt. eigenvalues -- 0.93070 0.93638 0.94082 0.94824 0.94880 Alpha virt. eigenvalues -- 0.95580 0.96319 0.96673 0.97167 0.97353 Alpha virt. eigenvalues -- 0.97929 0.98596 0.99183 0.99529 1.00436 Alpha virt. eigenvalues -- 1.00678 1.01730 1.01919 1.02373 1.02680 Alpha virt. eigenvalues -- 1.04310 1.04789 1.04974 1.05122 1.05549 Alpha virt. eigenvalues -- 1.06365 1.07051 1.07595 1.08535 1.09201 Alpha virt. eigenvalues -- 1.10233 1.10550 1.12047 1.12356 1.12798 Alpha virt. eigenvalues -- 1.13598 1.14007 1.15126 1.15208 1.16471 Alpha virt. eigenvalues -- 1.17172 1.17861 1.18185 1.18333 1.19394 Alpha virt. eigenvalues -- 1.20791 1.21099 1.21456 1.21786 1.22057 Alpha virt. eigenvalues -- 1.23313 1.23679 1.24034 1.24533 1.24762 Alpha virt. eigenvalues -- 1.26118 1.26841 1.27195 1.28680 1.29214 Alpha virt. eigenvalues -- 1.29883 1.30094 1.30523 1.31165 1.31738 Alpha virt. eigenvalues -- 1.32157 1.33056 1.33602 1.33714 1.34346 Alpha virt. eigenvalues -- 1.34954 1.35321 1.35961 1.36402 1.37217 Alpha virt. eigenvalues -- 1.37745 1.38190 1.38551 1.39597 1.39852 Alpha virt. eigenvalues -- 1.40251 1.40646 1.41603 1.41769 1.42308 Alpha virt. eigenvalues -- 1.43243 1.43652 1.45035 1.45436 1.45874 Alpha virt. eigenvalues -- 1.46956 1.47454 1.47740 1.48076 1.48604 Alpha virt. eigenvalues -- 1.48878 1.49563 1.50414 1.51125 1.52197 Alpha virt. eigenvalues -- 1.52570 1.53288 1.53444 1.54802 1.54977 Alpha virt. eigenvalues -- 1.55297 1.56005 1.57064 1.58039 1.58199 Alpha virt. eigenvalues -- 1.58610 1.59520 1.59711 1.61147 1.61922 Alpha virt. eigenvalues -- 1.62219 1.63862 1.64287 1.65267 1.65788 Alpha virt. eigenvalues -- 1.66605 1.66802 1.66936 1.68128 1.68283 Alpha virt. eigenvalues -- 1.70190 1.70579 1.72540 1.72823 1.73436 Alpha virt. eigenvalues -- 1.74337 1.75544 1.76542 1.77137 1.78413 Alpha virt. eigenvalues -- 1.79309 1.80546 1.81478 1.82148 1.83613 Alpha virt. eigenvalues -- 1.84122 1.84302 1.84813 1.86402 1.87150 Alpha virt. eigenvalues -- 1.88166 1.88405 1.89344 1.90350 1.91096 Alpha virt. eigenvalues -- 1.91304 1.91497 1.92782 1.94431 1.95037 Alpha virt. eigenvalues -- 1.95410 1.97071 1.97666 1.98206 1.99029 Alpha virt. eigenvalues -- 1.99455 2.00365 2.02323 2.03085 2.03606 Alpha virt. eigenvalues -- 2.04787 2.05814 2.06511 2.06888 2.07796 Alpha virt. eigenvalues -- 2.10320 2.10619 2.11990 2.12845 2.13925 Alpha virt. eigenvalues -- 2.14944 2.15267 2.16437 2.16738 2.16947 Alpha virt. eigenvalues -- 2.17241 2.17848 2.18346 2.18723 2.19439 Alpha virt. eigenvalues -- 2.19843 2.20472 2.21964 2.23751 2.24318 Alpha virt. eigenvalues -- 2.25261 2.25691 2.26198 2.27670 2.28388 Alpha virt. 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virt. eigenvalues -- 2.91622 2.91901 2.92948 2.93728 2.94141 Alpha virt. eigenvalues -- 2.95425 2.95793 2.96263 2.96864 2.97690 Alpha virt. eigenvalues -- 2.97949 2.98369 2.99273 2.99842 3.00604 Alpha virt. eigenvalues -- 3.00997 3.01399 3.02079 3.02571 3.03198 Alpha virt. eigenvalues -- 3.03445 3.03793 3.04008 3.04480 3.05295 Alpha virt. eigenvalues -- 3.05895 3.06499 3.07173 3.07343 3.07952 Alpha virt. eigenvalues -- 3.08446 3.08854 3.10077 3.11375 3.11948 Alpha virt. eigenvalues -- 3.12114 3.13069 3.13141 3.13460 3.14268 Alpha virt. eigenvalues -- 3.14529 3.15154 3.15797 3.16350 3.17147 Alpha virt. eigenvalues -- 3.17607 3.18500 3.18753 3.19791 3.20011 Alpha virt. eigenvalues -- 3.21002 3.21015 3.21717 3.22089 3.22564 Alpha virt. eigenvalues -- 3.23741 3.24336 3.25122 3.25938 3.26410 Alpha virt. eigenvalues -- 3.26915 3.27081 3.27522 3.28428 3.28666 Alpha virt. eigenvalues -- 3.29282 3.29920 3.30507 3.31244 3.31627 Alpha virt. eigenvalues -- 3.32064 3.33382 3.33839 3.34473 3.34724 Alpha virt. eigenvalues -- 3.35501 3.36222 3.36981 3.37844 3.37990 Alpha virt. eigenvalues -- 3.38848 3.39122 3.39568 3.40502 3.41935 Alpha virt. eigenvalues -- 3.42180 3.42202 3.43716 3.44426 3.44496 Alpha virt. eigenvalues -- 3.44942 3.45768 3.46279 3.46693 3.47200 Alpha virt. eigenvalues -- 3.47926 3.48914 3.49549 3.49615 3.50090 Alpha virt. eigenvalues -- 3.51109 3.51310 3.51900 3.52899 3.53282 Alpha virt. eigenvalues -- 3.54295 3.55111 3.55903 3.56287 3.57045 Alpha virt. eigenvalues -- 3.58103 3.58402 3.59280 3.60260 3.60560 Alpha virt. eigenvalues -- 3.61601 3.62400 3.62852 3.63635 3.64456 Alpha virt. eigenvalues -- 3.65027 3.66402 3.67030 3.67103 3.68030 Alpha virt. eigenvalues -- 3.69115 3.69540 3.70344 3.71212 3.71411 Alpha virt. eigenvalues -- 3.72354 3.73260 3.73905 3.74208 3.74857 Alpha virt. eigenvalues -- 3.76054 3.76325 3.77079 3.77692 3.78830 Alpha virt. eigenvalues -- 3.79093 3.80232 3.80503 3.80564 3.81087 Alpha virt. eigenvalues -- 3.81533 3.83298 3.83562 3.84053 3.84465 Alpha virt. eigenvalues -- 3.84934 3.85324 3.85845 3.87234 3.87911 Alpha virt. eigenvalues -- 3.88239 3.88334 3.89231 3.89846 3.90884 Alpha virt. eigenvalues -- 3.91220 3.91846 3.93239 3.93598 3.94699 Alpha virt. eigenvalues -- 3.94922 3.96107 3.96181 3.97277 3.97910 Alpha virt. eigenvalues -- 3.98193 3.98898 3.99436 4.01183 4.02584 Alpha virt. eigenvalues -- 4.03338 4.03639 4.04313 4.04673 4.05217 Alpha virt. eigenvalues -- 4.06188 4.06889 4.07603 4.07990 4.09167 Alpha virt. eigenvalues -- 4.09703 4.10128 4.10801 4.11535 4.11728 Alpha virt. eigenvalues -- 4.12836 4.13699 4.15114 4.15668 4.16180 Alpha virt. eigenvalues -- 4.16680 4.17363 4.18720 4.19165 4.19831 Alpha virt. eigenvalues -- 4.20333 4.21130 4.21316 4.21984 4.22990 Alpha virt. eigenvalues -- 4.23528 4.23754 4.23835 4.24795 4.25788 Alpha virt. eigenvalues -- 4.26177 4.26400 4.27147 4.28315 4.28739 Alpha virt. eigenvalues -- 4.29019 4.30443 4.30803 4.31390 4.32375 Alpha virt. eigenvalues -- 4.33119 4.34566 4.35066 4.35818 4.36863 Alpha virt. eigenvalues -- 4.37480 4.38209 4.39120 4.40715 4.42235 Alpha virt. eigenvalues -- 4.42685 4.43667 4.44905 4.45616 4.47493 Alpha virt. eigenvalues -- 4.49086 4.49963 4.50324 4.50967 4.51827 Alpha virt. eigenvalues -- 4.52289 4.52615 4.53224 4.53722 4.55523 Alpha virt. eigenvalues -- 4.56781 4.57384 4.59436 4.59490 4.61778 Alpha virt. eigenvalues -- 4.62638 4.63873 4.65148 4.65943 4.67014 Alpha virt. eigenvalues -- 4.68185 4.68441 4.69048 4.69753 4.70907 Alpha virt. eigenvalues -- 4.71223 4.71631 4.72133 4.73072 4.73500 Alpha virt. eigenvalues -- 4.74039 4.75729 4.76913 4.77139 4.77572 Alpha virt. eigenvalues -- 4.80212 4.80813 4.81863 4.82289 4.84149 Alpha virt. eigenvalues -- 4.86375 4.86580 4.88675 4.90156 4.90732 Alpha virt. eigenvalues -- 4.91995 4.93370 4.94420 4.95227 4.96030 Alpha virt. eigenvalues -- 4.96083 4.97657 4.98113 4.99759 5.00422 Alpha virt. eigenvalues -- 5.01543 5.02416 5.02969 5.04656 5.05953 Alpha virt. eigenvalues -- 5.07754 5.11182 5.11295 5.12747 5.13215 Alpha virt. eigenvalues -- 5.14161 5.14680 5.16758 5.17637 5.19036 Alpha virt. eigenvalues -- 5.19756 5.20523 5.22739 5.23825 5.25001 Alpha virt. eigenvalues -- 5.25695 5.26497 5.26774 5.29286 5.30193 Alpha virt. eigenvalues -- 5.30982 5.31325 5.32897 5.33216 5.34836 Alpha virt. eigenvalues -- 5.36050 5.37432 5.38234 5.38615 5.40553 Alpha virt. eigenvalues -- 5.41965 5.43114 5.44395 5.46078 5.47808 Alpha virt. eigenvalues -- 5.50654 5.50982 5.52774 5.54090 5.54405 Alpha virt. eigenvalues -- 5.55071 5.56421 5.57362 5.59395 5.60762 Alpha virt. eigenvalues -- 5.62457 5.63696 5.64746 5.67216 5.68036 Alpha virt. eigenvalues -- 5.69781 5.70585 5.73474 5.75053 5.76079 Alpha virt. eigenvalues -- 5.78942 5.80351 5.84779 5.86691 5.89197 Alpha virt. eigenvalues -- 5.92048 5.94204 5.97118 6.01362 6.04699 Alpha virt. eigenvalues -- 6.05811 6.09447 6.09983 6.19269 6.24840 Alpha virt. eigenvalues -- 6.25918 6.31626 6.36262 6.40987 6.43153 Alpha virt. eigenvalues -- 6.49401 6.58348 6.66784 6.70172 6.78849 Alpha virt. eigenvalues -- 6.81452 6.84110 6.85271 6.90095 6.90795 Alpha virt. eigenvalues -- 6.91347 6.93704 7.07811 7.16604 7.28520 Alpha virt. eigenvalues -- 7.31834 7.42082 7.47348 7.47789 7.58114 Alpha virt. eigenvalues -- 8.13336 8.13377 8.16929 8.19755 8.27323 Alpha virt. eigenvalues -- 10.78249 10.82502 10.97745 22.62990 22.79716 Alpha virt. eigenvalues -- 22.99126 23.06805 23.11210 23.13612 23.15426 Alpha virt. eigenvalues -- 23.20888 23.22256 23.25844 23.27824 23.29178 Alpha virt. eigenvalues -- 23.34817 23.40714 23.49847 23.55635 24.02106 Alpha virt. eigenvalues -- 24.05874 24.84128 44.24970 44.31480 44.45208 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.364432 0.045650 0.228932 -0.268674 0.143231 0.299337 2 C 0.045650 6.299489 -0.344803 0.321887 -0.280516 0.150738 3 C 0.228932 -0.344803 5.777471 -0.010749 0.288013 -0.267847 4 C -0.268674 0.321887 -0.010749 5.525738 0.122700 0.173753 5 C 0.143231 -0.280516 0.288013 0.122700 5.256334 0.276087 6 C 0.299337 0.150738 -0.267847 0.173753 0.276087 5.162070 7 C -0.076535 0.215469 -0.041105 -0.004307 -0.001913 0.004273 8 O 0.037346 -0.137714 0.004080 -0.000415 0.000547 0.000740 9 C -0.004000 0.007469 0.001004 0.000130 -0.000056 0.000066 10 C 0.000775 -0.005511 0.003637 -0.000319 0.000126 -0.000245 11 C 0.027327 0.065083 -0.086710 0.012885 -0.003315 0.002306 12 C -0.007956 -0.042427 -0.008095 -0.005425 0.001549 -0.000770 13 O 0.005379 -0.160265 0.371256 -0.079180 0.011486 -0.002039 14 H 0.437931 -0.062949 0.017237 -0.007508 0.013898 -0.037847 15 H -0.012620 0.041924 -0.111629 0.455311 -0.076384 0.024440 16 H 0.009109 -0.003971 0.011247 -0.036877 0.427032 -0.037539 17 H -0.000157 -0.000043 -0.000006 -0.000005 -0.000000 0.000004 18 H 0.001945 -0.003262 0.000838 -0.000096 0.000017 0.000039 19 H -0.001199 0.003379 -0.000056 0.000012 -0.000009 -0.000072 20 H -0.000489 0.004725 -0.000282 0.000105 -0.000018 0.000036 21 H -0.044839 0.012902 -0.004683 0.012214 -0.040571 0.434503 22 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-0.000011 -0.006669 -0.034560 -0.023752 12 C -0.001068 -0.015569 0.000014 0.004150 0.404250 0.184827 13 O 0.000007 -0.000737 0.000013 -0.000025 -0.013661 0.006496 14 H -0.001105 -0.000040 -0.004216 0.000500 -0.000047 0.000064 15 H 0.000000 0.000002 0.000005 0.000000 0.000138 -0.001552 16 H -0.000000 -0.000000 -0.003930 0.000000 0.000002 0.000014 17 H 0.001279 -0.007139 0.000000 -0.002975 0.000163 0.001683 18 H -0.012113 0.005264 -0.000003 0.008750 0.001571 -0.003675 19 H 0.595090 -0.000299 0.000003 -0.047466 -0.000066 0.000034 20 H -0.000299 0.564793 -0.000000 0.003165 0.002852 -0.013945 21 H 0.000003 -0.000000 0.494404 -0.000000 -0.000000 -0.000004 22 H -0.047466 0.003165 -0.000000 0.638810 0.000113 -0.000477 23 H -0.000066 0.002852 -0.000000 0.000113 0.475519 -0.022953 24 C 0.000034 -0.013945 -0.000004 -0.000477 -0.022953 5.376507 25 C -0.000006 0.000496 0.000000 0.000020 -0.004991 0.221880 26 C -0.000009 0.000036 -0.000000 0.000122 0.013779 0.262324 27 C 0.000000 -0.000118 -0.000000 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-0.000864 0.000242 -0.000104 -0.000185 3 C -0.000949 0.004579 0.000176 0.000116 -0.000207 0.000229 4 C 0.000654 0.000261 -0.000277 0.001059 -0.000042 0.000003 5 C -0.000141 0.000007 0.000059 -0.000132 0.000003 0.000001 6 C 0.000054 -0.000006 -0.000015 0.000036 -0.000001 -0.000000 7 C -0.001536 -0.000690 0.000385 0.000025 0.000020 -0.000236 8 O 0.000044 0.000152 0.000001 0.000001 0.000000 0.000020 9 C -0.000027 0.000288 -0.000000 0.000009 -0.000021 0.000151 10 C 0.000684 -0.003425 0.000264 -0.000005 0.000291 -0.001051 11 C 0.009887 -0.025097 -0.003431 0.000580 -0.000754 -0.000623 12 C -0.020167 -0.101072 -0.029115 -0.002949 0.014489 -0.001866 13 O 0.001031 0.000388 0.000631 -0.000733 0.000181 -0.000128 14 H -0.000001 0.000000 0.000000 -0.000001 0.000000 0.000000 15 H 0.000546 -0.000048 -0.000185 0.000103 -0.000006 -0.000001 16 H -0.000002 0.000000 0.000000 -0.000001 0.000000 0.000000 17 H 0.000242 0.000096 0.000002 0.000000 -0.000117 0.000381 18 H 0.000143 0.000900 -0.000046 0.000020 0.000028 0.000053 19 H -0.000006 -0.000009 0.000000 -0.000000 -0.000001 -0.000011 20 H 0.000496 0.000036 -0.000118 0.000033 0.001312 0.002381 21 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000020 0.000122 -0.000001 0.000000 0.000019 0.000133 23 H -0.004991 0.013779 -0.001299 0.004212 -0.001216 0.000219 24 C 0.221880 0.262324 0.072473 -0.041251 0.058226 -0.019430 25 C 5.200821 0.018488 0.306954 0.425960 -0.098552 0.001386 26 C 0.018488 5.322352 -0.104895 0.009158 0.221637 0.408194 27 C 0.306954 -0.104895 5.173677 -0.031806 0.095192 0.001880 28 H 0.425960 0.009158 -0.031806 0.482886 -0.004188 -0.000273 29 C -0.098552 0.221637 0.095192 -0.004188 5.338092 -0.011305 30 H 0.001386 0.408194 0.001880 -0.000273 -0.011305 0.462155 31 C 0.069294 0.148620 0.284628 0.012107 0.171447 0.000995 32 H -0.031707 -0.006104 0.435682 -0.006556 0.016668 0.000058 33 H -0.000102 -0.025334 0.003539 0.000025 0.433073 -0.002583 34 H 0.000669 0.000879 0.000308 -0.000493 -0.000200 0.000134 35 Cl -0.037255 0.005602 0.031151 0.005738 0.000406 0.000120 36 H 0.000125 0.000669 -0.000014 0.000003 0.000006 0.000180 37 O 0.001850 0.013302 -0.050800 -0.000134 -0.082254 -0.000075 38 C -0.000303 -0.005696 0.001711 0.000022 -0.007457 -0.000095 39 H 0.000105 0.000508 -0.001065 0.000000 -0.000944 0.000002 40 H -0.000492 -0.002613 0.002922 -0.000003 0.004828 -0.000030 41 H 0.000004 -0.001403 0.001217 -0.000001 0.003554 0.000010 31 32 33 34 35 36 1 C -0.000003 0.000000 0.000000 0.001139 -0.000557 0.004534 2 C 0.000063 -0.000003 0.000001 0.009602 0.000667 -0.072723 3 C 0.000104 -0.000001 -0.000004 -0.028602 -0.005690 0.008675 4 C 0.000024 -0.000003 -0.000000 -0.014064 -0.005994 0.000645 5 C -0.000003 0.000000 0.000000 0.004035 -0.005943 -0.000278 6 C 0.000001 -0.000000 -0.000000 -0.000773 0.000638 0.000798 7 C -0.000058 0.000000 0.000002 -0.004181 0.001090 0.413115 8 O 0.000000 -0.000000 -0.000000 -0.000003 -0.000000 -0.030528 9 C -0.000000 0.000000 0.000000 -0.000026 0.000003 0.000308 10 C 0.000048 -0.000002 -0.000003 0.000034 -0.000000 0.006549 11 C -0.000361 0.000022 0.000124 -0.001495 -0.000156 -0.055584 12 C -0.003107 -0.000493 -0.000603 0.002675 -0.014014 0.006675 13 O 0.000074 0.000000 -0.000002 0.314085 -0.054995 0.003769 14 H -0.000000 0.000000 0.000000 0.000039 -0.000002 0.001830 15 H 0.000015 -0.000003 -0.000000 0.000318 0.041065 0.000081 16 H -0.000000 0.000000 0.000000 -0.000024 -0.000184 -0.000000 17 H -0.000014 0.000000 0.000003 0.000002 -0.000000 -0.000165 18 H 0.000019 -0.000001 -0.000001 0.000001 -0.000000 0.000576 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.001529 20 H 0.000010 -0.000000 0.000006 -0.000229 0.000005 -0.007499 21 H 0.000000 -0.000000 -0.000000 -0.000008 0.000002 0.000010 22 H 0.000001 -0.000000 -0.000000 0.000001 -0.000000 0.006635 23 H 0.000620 -0.000074 0.000000 -0.000386 -0.000613 0.000722 24 C -0.122263 0.012425 0.008056 -0.000307 0.022124 0.000019 25 C 0.069294 -0.031707 -0.000102 0.000669 -0.037255 0.000125 26 C 0.148620 -0.006104 -0.025334 0.000879 0.005602 0.000669 27 C 0.284628 0.435682 0.003539 0.000308 0.031151 -0.000014 28 H 0.012107 -0.006556 0.000025 -0.000493 0.005738 0.000003 29 C 0.171447 0.016668 0.433073 -0.000200 0.000406 0.000006 30 H 0.000995 0.000058 -0.002583 0.000134 0.000120 0.000180 31 C 4.905915 -0.068051 -0.038516 0.000019 -0.006537 0.000007 32 H -0.068051 0.485547 -0.000014 0.000007 0.000743 0.000000 33 H -0.038516 -0.000014 0.471176 -0.000003 0.000007 -0.000001 34 H 0.000019 0.000007 -0.000003 0.392106 0.090535 0.000132 35 Cl -0.006537 0.000743 0.000007 0.090535 17.751916 0.000004 36 H 0.000007 0.000000 -0.000001 0.000132 0.000004 0.604522 37 O 0.403881 0.010538 -0.007857 -0.000000 -0.000022 0.000000 38 C -0.056783 -0.000431 0.003526 -0.000000 -0.000020 0.000000 39 H 0.003230 -0.000214 -0.000507 -0.000000 0.000000 0.000000 40 H -0.008698 0.000170 0.001654 0.000000 0.000001 0.000000 41 H -0.007090 0.000119 0.000970 -0.000000 0.000000 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000001 -0.000000 -0.000001 0.000002 12 C 0.000091 0.000071 -0.000001 0.000006 -0.000009 13 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H 0.000000 0.000001 0.000000 -0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.001934 0.000866 -0.000074 0.000420 0.000082 25 C 0.001850 -0.000303 0.000105 -0.000492 0.000004 26 C 0.013302 -0.005696 0.000508 -0.002613 -0.001403 27 C -0.050800 0.001711 -0.001065 0.002922 0.001217 28 H -0.000134 0.000022 0.000000 -0.000003 -0.000001 29 C -0.082254 -0.007457 -0.000944 0.004828 0.003554 30 H -0.000075 -0.000095 0.000002 -0.000030 0.000010 31 C 0.403881 -0.056783 0.003230 -0.008698 -0.007090 32 H 0.010538 -0.000431 -0.000214 0.000170 0.000119 33 H -0.007857 0.003526 -0.000507 0.001654 0.000970 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000022 -0.000020 0.000000 0.000001 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.817196 0.231450 -0.027250 -0.036929 -0.036512 38 C 0.231450 4.763574 0.404174 0.408837 0.410228 39 H -0.027250 0.404174 0.518013 -0.018933 -0.018620 40 H -0.036929 0.408837 -0.018933 0.542473 -0.032277 41 H -0.036512 0.410228 -0.018620 -0.032277 0.539478 Mulliken charges: 1 1 C -0.189969 2 C -0.040880 3 C 0.175142 4 C -0.194248 5 C -0.136175 6 C -0.182951 7 C 0.191769 8 O -0.356060 9 C 0.027647 10 C -0.183481 11 C 0.041496 12 C 0.106639 13 O -0.383025 14 H 0.144391 15 H 0.108279 16 H 0.148714 17 H 0.107357 18 H 0.102407 19 H 0.099807 20 H 0.084815 21 H 0.144700 22 H 0.084915 23 H 0.180122 24 C 0.004575 25 C -0.067529 26 C -0.152566 27 C -0.188957 28 H 0.146304 29 C -0.152112 30 H 0.159212 31 C 0.310364 32 H 0.151677 33 H 0.153368 34 H 0.234075 35 Cl -0.819835 36 H 0.107731 37 O -0.234534 38 C -0.153676 39 H 0.141577 40 H 0.138666 41 H 0.140249 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045578 2 C -0.040880 3 C 0.175142 4 C -0.085969 5 C 0.012538 6 C -0.038251 7 C 0.299500 8 O -0.356060 9 C 0.212370 10 C 0.026283 11 C 0.126312 12 C 0.286762 13 O -0.148950 24 C 0.004575 25 C 0.078775 26 C 0.006646 27 C -0.037280 29 C 0.001256 31 C 0.310364 35 Cl -0.819835 37 O -0.234534 38 C 0.266816 Electronic spatial extent (au): = 8734.7654 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.4311 Y= 16.1712 Z= 2.8877 Tot= 18.0297 Quadrupole moment (field-independent basis, Debye-Ang): XX= -95.7432 YY= -172.9323 ZZ= -134.7799 XY= -14.6363 XZ= 9.8960 YZ= -14.1360 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 38.7419 YY= -38.4472 ZZ= -0.2948 XY= -14.6363 XZ= 9.8960 YZ= -14.1360 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -351.4747 YYY= 390.7273 ZZZ= 22.8481 XYY= 48.3809 XXY= 76.0134 XXZ= -10.0427 XZZ= -25.4133 YZZ= 71.0427 YYZ= 47.6688 XYZ= 16.3742 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6056.5475 YYYY= -3829.1638 ZZZZ= -576.8353 XXXY= -158.6549 XXXZ= 399.8827 YYYX= -168.4250 YYYZ= -142.3041 ZZZX= -23.4698 ZZZY= -25.7910 XXYY= -1849.8797 XXZZ= -1389.2537 YYZZ= -660.3897 XXYZ= -52.5597 YYXZ= 2.9727 ZZXY= 17.1803 N-N= 1.903387893551D+03 E-N=-7.052402127747D+03 KE= 1.378341961849D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 591.895 26.598 365.945 23.889 -31.128 286.441 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53961 LenP2D= 109351. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042267 0.000024241 0.000016021 2 6 -0.000005662 0.000006256 -0.000016143 3 6 0.000000299 -0.000013215 -0.000004656 4 6 0.000002046 0.000017270 0.000037028 5 6 -0.000031912 0.000036234 0.000067197 6 6 -0.000040791 0.000057859 0.000062079 7 6 -0.000018473 -0.000007279 -0.000071975 8 8 -0.000102898 0.000017308 -0.000141146 9 6 0.000046252 -0.000002686 -0.000050216 10 6 0.000074195 -0.000032833 0.000035899 11 6 0.000007129 0.000030612 -0.000004893 12 6 0.000000960 0.000000985 -0.000009129 13 8 0.000023394 -0.000032835 -0.000034554 14 1 -0.000049885 0.000040718 0.000009352 15 1 0.000010487 0.000002388 0.000042968 16 1 -0.000030198 0.000058224 0.000104420 17 1 0.000130284 -0.000053742 0.000109087 18 1 0.000124487 -0.000057070 -0.000059644 19 1 0.000063617 -0.000059373 -0.000082639 20 1 0.000000903 0.000052153 0.000043664 21 1 -0.000063871 0.000070701 0.000088647 22 1 -0.000012416 -0.000001975 0.000053916 23 1 -0.000004066 -0.000014895 -0.000039927 24 6 -0.000009469 0.000003911 -0.000010332 25 6 0.000013176 -0.000024518 -0.000040880 26 6 -0.000006075 0.000033587 0.000018715 27 6 0.000003556 -0.000037765 -0.000041553 28 1 0.000011638 -0.000045438 -0.000066576 29 6 -0.000017548 0.000022640 0.000022477 30 1 -0.000023642 0.000056226 0.000047119 31 6 0.000006651 -0.000009044 -0.000011994 32 1 0.000021347 -0.000060374 -0.000068960 33 1 -0.000014405 0.000046121 0.000047835 34 1 0.000017525 -0.000029633 -0.000040509 35 17 0.000012858 -0.000033897 -0.000046416 36 1 -0.000070967 -0.000060884 -0.000010603 37 8 0.000003895 -0.000016102 -0.000022767 38 6 -0.000006236 0.000005617 0.000005592 39 1 0.000003606 -0.000018836 -0.000002541 40 1 -0.000017729 -0.000017722 0.000052460 41 1 -0.000009796 0.000047064 0.000013578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141146 RMS 0.000044813 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 40 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 3.39710 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.127511 -0.348423 0.351568 2 6 0 2.901499 -0.315497 -0.303836 3 6 0 2.206363 -1.517013 -0.492925 4 6 0 2.723733 -2.723461 -0.027384 5 6 0 3.954873 -2.734428 0.616007 6 6 0 4.658699 -1.550335 0.808684 7 6 0 2.310114 0.949269 -0.868618 8 8 0 3.144925 2.062008 -0.559801 9 6 0 2.347107 3.181362 -0.186347 10 6 0 1.136857 2.579329 0.509886 11 6 0 0.860887 1.349887 -0.395961 12 6 0 0.094896 0.348689 0.346214 13 8 0 1.004635 -1.421345 -1.114889 14 1 0 4.663867 0.577084 0.496830 15 1 0 2.157033 -3.632033 -0.173883 16 1 0 4.362331 -3.672795 0.967804 17 1 0 0.278120 3.244567 0.552692 18 1 0 1.395133 2.266617 1.521327 19 1 0 2.945711 3.820458 0.459317 20 1 0 0.311234 1.690527 -1.268655 21 1 0 5.616517 -1.561271 1.310102 22 1 0 2.042574 3.749953 -1.071361 23 1 0 0.641972 -0.195913 1.106709 24 6 0 -1.275636 0.154370 0.316324 25 6 0 -1.860837 -0.746778 1.254571 26 6 0 -2.134006 0.800364 -0.615456 27 6 0 -3.205726 -0.963231 1.279062 28 1 0 -1.216416 -1.256686 1.955971 29 6 0 -3.481478 0.573250 -0.611953 30 1 0 -1.720835 1.476255 -1.348247 31 6 0 -4.035074 -0.311291 0.341681 32 1 0 -3.660325 -1.637847 1.989074 33 1 0 -4.111704 1.066162 -1.333703 34 1 0 0.439635 -2.240940 -0.977118 35 17 0 -0.803880 -3.718905 -0.657872 36 1 0 2.246167 0.839049 -1.955781 37 8 0 -5.324545 -0.591439 0.423051 38 6 0 -6.254895 0.002873 -0.500315 39 1 0 -7.226147 -0.386339 -0.217647 40 1 0 -6.244830 1.087077 -0.404861 41 1 0 -6.016061 -0.293180 -1.520263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390591 0.000000 3 C 2.401994 1.400932 0.000000 4 C 2.784780 2.430292 1.392809 0.000000 5 C 2.406813 2.794090 2.401899 1.389165 0.000000 6 C 1.391297 2.418734 2.776553 2.412329 1.390889 7 C 2.544757 1.506103 2.496889 3.790475 4.298717 8 O 2.757942 2.403602 3.700643 4.833382 5.004432 9 C 3.989808 3.542481 4.710469 5.918956 6.182657 10 C 4.188174 3.486563 4.350803 5.561152 6.015687 11 C 3.756845 2.635544 3.168410 4.494242 5.222879 12 C 4.092429 2.956473 2.939947 4.060599 4.947507 13 O 3.613033 2.340684 1.356518 2.415258 3.663891 14 H 1.079511 2.131597 3.377008 3.864262 3.388656 15 H 3.865356 3.401548 2.139517 1.080793 2.159132 16 H 3.389150 3.875894 3.380729 2.139308 1.081812 17 H 5.269520 4.504422 5.242526 6.475714 7.019324 18 H 3.958871 3.502524 4.362472 5.391156 5.690547 19 H 4.334493 4.206006 5.471928 6.565747 6.633965 20 H 4.620217 3.415330 3.805468 5.181138 6.033928 21 H 2.146376 3.395302 3.857722 3.392308 2.149215 22 H 4.813354 4.225486 5.301164 6.592341 6.967876 23 H 3.569661 2.666346 2.598355 3.465313 4.202399 24 C 5.426605 4.248980 3.946229 4.939130 5.982741 25 C 6.069136 5.029362 4.493231 5.154510 6.179078 26 C 6.439056 5.167066 4.921794 6.029992 7.147427 27 C 7.417182 6.342186 5.721653 6.321685 7.406143 28 H 5.653017 4.790594 4.216666 4.648645 5.542694 29 C 7.724931 6.451915 6.060932 7.050863 8.230913 30 H 6.357827 5.066275 5.011398 6.255915 7.334972 31 C 8.162675 6.966546 6.411386 7.185836 8.353808 32 H 8.061912 7.075562 6.371259 6.782393 7.815308 33 H 8.527945 7.221816 6.877330 7.924071 9.127733 34 H 4.352867 3.197095 1.969732 2.520302 3.890820 35 Cl 6.057866 5.043646 3.733243 3.719204 5.023714 36 H 3.205215 2.119283 2.773547 4.079002 4.722659 37 O 9.455450 8.262706 7.642662 8.338057 9.525610 38 C 10.423217 9.164034 8.596685 9.395335 10.629128 39 H 11.367981 10.128261 9.504023 10.222449 11.455292 40 H 10.498490 9.253797 8.843738 9.751811 10.939837 41 H 10.314982 9.000171 8.376243 9.193419 10.485365 6 7 8 9 10 6 C 0.000000 7 C 3.818011 0.000000 8 O 4.148889 1.424945 0.000000 9 C 5.359337 2.334331 1.424406 0.000000 10 C 5.435694 2.435960 2.333278 1.520490 0.000000 11 C 4.928066 1.576122 2.398081 2.367929 1.551852 12 C 4.964722 2.596864 3.613724 3.657883 2.467433 13 O 4.131459 2.717487 4.125859 4.883577 4.320042 14 H 2.150161 2.746474 2.372477 3.551952 4.055730 15 H 3.399594 4.636207 5.791974 6.816057 6.331612 16 H 2.148952 5.380290 6.058352 7.236896 7.049995 17 H 6.499699 3.378981 3.294641 2.197927 1.087108 18 H 5.072262 2.878270 2.726671 2.158510 1.089728 19 H 5.648168 3.226628 2.042164 1.087959 2.194291 20 H 5.806804 2.169105 2.944534 2.745680 2.152866 21 H 1.081183 4.688490 4.767961 5.951552 6.152420 22 H 6.202558 2.820730 2.079911 1.095119 2.165878 23 H 4.249397 2.827730 3.760351 3.998183 2.881506 24 C 6.193930 3.859217 4.893673 4.747591 3.426078 25 C 6.583986 4.978086 6.019874 5.934081 4.539131 26 C 7.327674 4.453815 5.427888 5.092510 3.889686 27 C 7.900325 6.220504 7.270781 7.082304 5.656800 28 H 5.993286 5.028016 6.030268 6.081487 4.726951 29 C 8.531723 5.809458 6.791785 6.399671 5.158672 30 H 7.383160 4.093447 4.963908 4.561311 3.582714 31 C 8.794033 6.581432 7.615616 7.294496 5.927297 32 H 8.402806 7.106737 8.154577 8.002904 6.556335 33 H 9.399779 6.439698 7.365412 6.892513 5.765058 34 H 4.633198 3.699716 5.099815 5.802166 5.092376 35 Cl 6.057496 5.615445 7.001546 7.600312 6.693121 36 H 4.378553 1.094605 2.062075 2.937262 3.215378 37 O 10.036601 7.894949 8.929654 8.570860 7.197988 38 C 11.101012 8.625003 9.622899 9.175827 7.892821 39 H 11.985734 9.651315 10.661642 10.216490 8.903052 40 H 11.283421 8.568613 9.441504 8.846195 7.586362 41 H 10.997952 8.443549 9.507527 9.153926 7.971013 11 12 13 14 15 11 C 0.000000 12 C 1.462862 0.000000 13 O 2.866574 2.468900 0.000000 14 H 3.982079 4.577154 4.470049 0.000000 15 H 5.152557 4.513209 2.664705 4.944769 0.000000 16 H 6.272743 5.896585 4.547611 4.286516 2.483637 17 H 2.197583 2.909005 5.007932 5.133552 7.165602 18 H 2.191302 2.598068 4.550075 3.819520 6.184521 19 H 3.343907 4.493676 5.807099 3.670550 7.520810 20 H 1.086162 2.110719 3.191895 4.827225 5.738915 21 H 5.831082 5.921598 5.212449 2.478209 4.296312 22 H 2.759142 4.167921 5.274612 4.404259 7.437223 23 H 2.166896 1.083621 2.562948 4.140666 3.967650 24 C 2.549773 1.384562 3.119436 5.957261 5.134235 25 C 3.811567 2.418688 3.778930 6.700637 5.148637 26 C 3.052792 2.469175 3.877691 6.891887 6.184994 27 C 4.969261 3.672253 4.864977 8.056981 6.163825 28 H 4.079338 2.624516 3.793462 6.330050 4.643135 29 C 4.416554 3.709308 4.935236 8.220466 7.047632 30 H 2.754652 2.727542 3.984812 6.706507 6.520092 31 C 5.222458 4.182373 5.362134 8.745562 7.045234 32 H 5.920837 4.554887 5.607433 8.742133 6.518958 33 H 5.068187 4.586106 5.693196 8.977788 7.919297 34 H 3.661863 2.928521 1.004959 5.287525 2.351548 35 Cl 5.341602 4.285010 2.959455 7.048768 3.001466 36 H 2.147788 3.188668 2.712542 3.453867 4.813905 37 O 6.534455 5.500917 6.566013 10.056802 8.097873 38 C 7.242906 6.415297 7.423400 10.979224 9.169494 39 H 8.273234 7.379423 8.343983 11.950359 9.928772 40 H 7.110581 6.426621 7.703964 10.957774 9.639225 41 H 7.159340 6.421801 7.122307 10.903526 8.930854 16 17 18 19 20 16 H 0.000000 17 H 8.043818 0.000000 18 H 6.662377 1.772670 0.000000 19 H 7.642920 2.730644 2.438562 0.000000 20 H 7.083669 2.394460 3.048068 3.803021 0.000000 21 H 2.479654 7.222758 5.702406 6.067953 6.735741 22 H 8.039693 2.450768 3.056387 1.778652 2.697721 23 H 5.094024 3.503745 2.608298 4.675209 3.051294 24 C 6.845312 3.466892 3.612011 5.592890 2.718472 25 C 6.882706 4.582423 4.444440 6.677947 4.126138 26 C 8.044767 3.627265 4.378421 6.006633 2.682957 27 C 8.044508 5.510930 5.626590 7.835550 5.089430 28 H 6.159259 4.946120 4.407127 6.733548 4.627957 29 C 9.058138 4.756775 5.585670 7.280161 4.008020 30 H 8.299501 3.276632 4.309106 5.526232 2.044885 31 C 9.066871 5.593951 6.125710 8.112740 5.048846 32 H 8.339485 6.435255 6.404786 8.704767 6.120797 33 H 9.978172 5.251141 6.318033 7.785126 4.467263 34 H 4.606569 5.697121 5.241496 6.714486 3.944352 35 Cl 5.416151 7.150254 6.738772 8.494090 5.556842 36 H 5.777737 3.994015 3.853893 3.900110 2.222863 37 O 10.179739 6.791289 7.384360 9.373543 6.311200 38 C 11.330993 7.368695 8.230097 10.007297 6.822944 39 H 12.103674 8.372032 9.186331 11.028242 7.888606 40 H 11.706941 6.936897 7.966841 9.627265 6.640201 41 H 11.194789 7.511957 8.410091 10.057541 6.635741 21 22 23 24 25 21 H 0.000000 22 H 6.830340 0.000000 23 H 5.162526 4.719697 0.000000 24 C 7.171666 5.085706 2.103480 0.000000 25 C 7.521789 6.392743 2.566976 1.426477 0.000000 26 C 8.328008 5.133395 3.415329 1.422084 2.442391 27 C 8.842544 7.435270 3.927246 2.429227 1.362416 28 H 6.870145 6.697178 2.302192 2.164031 1.080392 29 C 9.540649 6.388869 4.533017 2.429588 2.802296 30 H 8.374373 4.405635 3.795499 2.171722 3.425805 31 C 9.780261 7.445011 4.740605 2.798568 2.397983 32 H 9.301971 8.421265 4.622499 3.420070 2.138143 33 H 10.417840 6.719129 5.490526 3.405471 3.879731 34 H 5.700302 6.202346 2.926672 3.217555 3.536259 35 Cl 7.053355 8.003569 4.197107 4.021676 3.688921 36 H 5.271318 3.049100 3.608799 4.246686 5.448733 37 O 11.019723 8.680749 6.018568 4.118409 3.565506 38 C 12.110102 9.122208 7.084406 5.048056 4.790547 39 H 12.986474 10.185623 7.981070 5.998839 5.575293 40 H 12.273810 8.730189 7.166516 5.107146 5.033501 41 H 12.038933 9.027183 7.158201 5.103429 5.017105 26 27 28 29 30 26 C 0.000000 27 C 2.801437 0.000000 28 H 3.418430 2.121715 0.000000 29 C 1.366482 2.452091 3.882448 0.000000 30 H 1.079129 3.880559 4.317552 2.111258 0.000000 31 C 2.401239 1.411214 3.382977 1.413612 3.377407 32 H 3.880477 1.079761 2.473676 3.418520 4.959533 33 H 2.120805 3.430127 4.959866 1.077530 2.425827 34 H 4.000495 4.473426 3.509169 4.840262 4.315427 35 Cl 4.711139 4.136945 3.614537 5.059074 5.320443 36 H 4.580817 6.590566 5.628799 5.889180 4.063525 37 O 3.632513 2.315249 4.434989 2.413427 4.516589 38 C 4.198925 3.660187 5.745093 2.833661 4.842265 39 H 5.243702 4.328594 6.449728 3.885722 5.920808 40 H 4.126188 4.034292 6.029238 2.818337 4.637668 41 H 4.133384 4.022831 6.004094 2.828399 4.648597 31 32 33 34 35 31 C 0.000000 32 H 2.148044 0.000000 33 H 2.170291 4.307697 0.000000 34 H 5.048346 5.096242 5.637265 0.000000 35 Cl 4.801203 4.415473 5.856220 1.957710 0.000000 36 H 6.786428 7.522203 6.392267 3.702388 5.635806 37 O 1.322059 2.513370 2.702742 6.156874 5.602308 38 C 2.394840 3.952317 2.533453 7.076635 6.602274 39 H 3.240591 4.376184 3.613184 7.923418 7.248814 40 H 2.719519 4.453741 2.326674 7.489009 7.263981 41 H 2.718727 4.435434 2.347167 6.764968 6.296518 36 37 38 39 40 36 H 0.000000 37 O 8.063549 0.000000 38 C 8.665196 1.439223 0.000000 39 H 9.708111 2.017090 1.083844 0.000000 40 H 8.635039 2.085613 1.088444 1.780165 0.000000 41 H 8.350810 2.084136 1.088569 1.780391 1.789292 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3946809 0.1591669 0.1220241 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1903.3827640849 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1903.2916162419 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53960 LenP2D= 109340. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.07D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000181 -0.000679 -0.002855 Rot= 1.000000 0.000182 0.000029 -0.000069 Ang= 0.02 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26712768. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2970. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2384 1085. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 2974. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-15 for 2977 1936. Error on total polarization charges = 0.01952 SCF Done: E(RB3LYP) = -1383.68641097 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.64902701D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53960 LenP2D= 109340. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 39 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 42 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 120 vectors produced by pass 0 Test12= 7.35D-14 1.00D-09 XBig12= 1.34D-01 1.44D-01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 7.35D-14 1.00D-09 XBig12= 3.12D-02 4.06D-02. 120 vectors produced by pass 2 Test12= 7.35D-14 1.00D-09 XBig12= 3.86D-04 1.94D-03. 120 vectors produced by pass 3 Test12= 7.35D-14 1.00D-09 XBig12= 2.13D-06 1.79D-04. 120 vectors produced by pass 4 Test12= 7.35D-14 1.00D-09 XBig12= 5.91D-09 6.54D-06. 120 vectors produced by pass 5 Test12= 7.35D-14 1.00D-09 XBig12= 1.79D-11 3.42D-07. 42 vectors produced by pass 6 Test12= 7.35D-14 1.00D-09 XBig12= 4.33D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 762 with 126 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41761 -19.20527 -19.15273 -19.14327 -10.29136 Alpha occ. eigenvalues -- -10.25860 -10.24719 -10.24072 -10.23767 -10.22809 Alpha occ. eigenvalues -- -10.22391 -10.22007 -10.21797 -10.21271 -10.20897 Alpha occ. eigenvalues -- -10.20315 -10.19531 -10.18480 -10.17854 -10.17744 Alpha occ. eigenvalues -- -10.17362 -10.17159 -9.35042 -7.10676 -7.10602 Alpha occ. eigenvalues -- -7.10596 -1.11771 -1.06085 -1.05598 -0.90425 Alpha occ. eigenvalues -- -0.86181 -0.85110 -0.80130 -0.79546 -0.78914 Alpha occ. eigenvalues -- -0.75237 -0.74412 -0.72890 -0.70993 -0.68963 Alpha occ. eigenvalues -- -0.65615 -0.63959 -0.62856 -0.61112 -0.60843 Alpha occ. eigenvalues -- -0.57783 -0.56970 -0.54713 -0.54381 -0.52679 Alpha occ. eigenvalues -- -0.50940 -0.50222 -0.49724 -0.49350 -0.47879 Alpha occ. eigenvalues -- -0.47348 -0.46557 -0.45798 -0.44821 -0.44295 Alpha occ. eigenvalues -- -0.43410 -0.43313 -0.42268 -0.42003 -0.41514 Alpha occ. eigenvalues -- -0.40364 -0.39443 -0.38736 -0.37958 -0.37197 Alpha occ. eigenvalues -- -0.36771 -0.36212 -0.35663 -0.34723 -0.34243 Alpha occ. eigenvalues -- -0.33708 -0.30045 -0.28285 -0.27585 -0.25941 Alpha occ. eigenvalues -- -0.25615 -0.25053 -0.24952 -0.23209 Alpha virt. eigenvalues -- -0.13191 -0.04223 -0.01893 -0.00695 -0.00212 Alpha virt. eigenvalues -- 0.03035 0.04168 0.04518 0.05163 0.05821 Alpha virt. eigenvalues -- 0.06372 0.07222 0.07500 0.08636 0.08988 Alpha virt. eigenvalues -- 0.09227 0.09642 0.09807 0.10480 0.11011 Alpha virt. eigenvalues -- 0.11475 0.11885 0.12120 0.12356 0.12772 Alpha virt. eigenvalues -- 0.13581 0.13815 0.14305 0.14475 0.15279 Alpha virt. eigenvalues -- 0.15811 0.16574 0.17273 0.17675 0.18344 Alpha virt. eigenvalues -- 0.18878 0.19515 0.19579 0.19926 0.20469 Alpha virt. eigenvalues -- 0.21119 0.21385 0.21859 0.21960 0.22395 Alpha virt. eigenvalues -- 0.22924 0.23056 0.23779 0.24227 0.24594 Alpha virt. eigenvalues -- 0.25042 0.25428 0.25715 0.26944 0.27346 Alpha virt. eigenvalues -- 0.27870 0.28043 0.28811 0.29010 0.29960 Alpha virt. eigenvalues -- 0.30176 0.31033 0.31230 0.31734 0.32003 Alpha virt. eigenvalues -- 0.32486 0.33109 0.33482 0.33575 0.33794 Alpha virt. eigenvalues -- 0.34796 0.35227 0.35469 0.36087 0.36211 Alpha virt. eigenvalues -- 0.36861 0.37220 0.37348 0.37715 0.37873 Alpha virt. eigenvalues -- 0.38447 0.38815 0.39120 0.39637 0.39833 Alpha virt. eigenvalues -- 0.40372 0.40770 0.40920 0.41414 0.41830 Alpha virt. eigenvalues -- 0.42211 0.42286 0.42586 0.43178 0.43385 Alpha virt. eigenvalues -- 0.43561 0.43960 0.44280 0.44370 0.44786 Alpha virt. eigenvalues -- 0.45368 0.45779 0.45959 0.46393 0.46665 Alpha virt. eigenvalues -- 0.46816 0.47662 0.48480 0.48806 0.49023 Alpha virt. eigenvalues -- 0.49561 0.50023 0.50319 0.50557 0.50981 Alpha virt. eigenvalues -- 0.51628 0.51941 0.52323 0.53191 0.53392 Alpha virt. eigenvalues -- 0.54246 0.54449 0.56264 0.57269 0.58065 Alpha virt. eigenvalues -- 0.58529 0.58756 0.59448 0.59964 0.60694 Alpha virt. eigenvalues -- 0.61071 0.61460 0.61491 0.62249 0.63107 Alpha virt. eigenvalues -- 0.63546 0.63746 0.64920 0.65484 0.66071 Alpha virt. eigenvalues -- 0.66622 0.66719 0.67135 0.67576 0.68160 Alpha virt. eigenvalues -- 0.68482 0.69039 0.69858 0.70445 0.71485 Alpha virt. eigenvalues -- 0.71683 0.72263 0.72390 0.73438 0.74029 Alpha virt. eigenvalues -- 0.74397 0.75701 0.75950 0.76159 0.76967 Alpha virt. eigenvalues -- 0.77580 0.78439 0.78587 0.79199 0.79662 Alpha virt. eigenvalues -- 0.80779 0.81172 0.81960 0.82434 0.82827 Alpha virt. eigenvalues -- 0.83273 0.83999 0.84872 0.85031 0.85860 Alpha virt. eigenvalues -- 0.86429 0.87125 0.87883 0.88637 0.88864 Alpha virt. eigenvalues -- 0.89360 0.90759 0.91232 0.91660 0.92352 Alpha virt. eigenvalues -- 0.93063 0.93644 0.94064 0.94823 0.94868 Alpha virt. eigenvalues -- 0.95599 0.96344 0.96667 0.97163 0.97344 Alpha virt. eigenvalues -- 0.97922 0.98584 0.99215 0.99506 1.00454 Alpha virt. eigenvalues -- 1.00679 1.01719 1.01937 1.02377 1.02660 Alpha virt. eigenvalues -- 1.04323 1.04777 1.05003 1.05149 1.05539 Alpha virt. eigenvalues -- 1.06339 1.07047 1.07595 1.08510 1.09188 Alpha virt. eigenvalues -- 1.10251 1.10554 1.11999 1.12330 1.12823 Alpha virt. eigenvalues -- 1.13582 1.14006 1.15105 1.15209 1.16473 Alpha virt. eigenvalues -- 1.17176 1.17862 1.18196 1.18347 1.19395 Alpha virt. eigenvalues -- 1.20746 1.21070 1.21434 1.21791 1.22045 Alpha virt. eigenvalues -- 1.23310 1.23662 1.24052 1.24502 1.24767 Alpha virt. eigenvalues -- 1.26163 1.26846 1.27155 1.28670 1.29214 Alpha virt. eigenvalues -- 1.29888 1.30099 1.30551 1.31186 1.31748 Alpha virt. eigenvalues -- 1.32157 1.33040 1.33622 1.33667 1.34351 Alpha virt. eigenvalues -- 1.34933 1.35327 1.35958 1.36412 1.37235 Alpha virt. eigenvalues -- 1.37763 1.38167 1.38552 1.39566 1.39837 Alpha virt. eigenvalues -- 1.40227 1.40579 1.41586 1.41786 1.42307 Alpha virt. eigenvalues -- 1.43216 1.43641 1.45036 1.45465 1.45901 Alpha virt. eigenvalues -- 1.46904 1.47432 1.47744 1.48108 1.48622 Alpha virt. eigenvalues -- 1.48877 1.49563 1.50392 1.51123 1.52196 Alpha virt. eigenvalues -- 1.52561 1.53290 1.53459 1.54793 1.54943 Alpha virt. eigenvalues -- 1.55322 1.55988 1.57065 1.58061 1.58167 Alpha virt. eigenvalues -- 1.58626 1.59527 1.59723 1.61205 1.61932 Alpha virt. eigenvalues -- 1.62221 1.63871 1.64291 1.65299 1.65767 Alpha virt. eigenvalues -- 1.66593 1.66784 1.66915 1.68174 1.68268 Alpha virt. eigenvalues -- 1.70172 1.70597 1.72632 1.72846 1.73442 Alpha virt. eigenvalues -- 1.74370 1.75538 1.76544 1.77211 1.78424 Alpha virt. eigenvalues -- 1.79301 1.80597 1.81463 1.82156 1.83610 Alpha virt. eigenvalues -- 1.84133 1.84312 1.84799 1.86383 1.87169 Alpha virt. eigenvalues -- 1.88166 1.88380 1.89351 1.90329 1.91039 Alpha virt. eigenvalues -- 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virt. eigenvalues -- 3.08422 3.08876 3.10065 3.11333 3.11939 Alpha virt. eigenvalues -- 3.12132 3.13066 3.13142 3.13441 3.14240 Alpha virt. eigenvalues -- 3.14534 3.15132 3.15809 3.16342 3.17141 Alpha virt. eigenvalues -- 3.17582 3.18466 3.18712 3.19812 3.19974 Alpha virt. eigenvalues -- 3.20968 3.21059 3.21705 3.22082 3.22557 Alpha virt. eigenvalues -- 3.23769 3.24319 3.25116 3.25938 3.26444 Alpha virt. eigenvalues -- 3.26934 3.27074 3.27485 3.28408 3.28662 Alpha virt. eigenvalues -- 3.29279 3.29939 3.30520 3.31195 3.31671 Alpha virt. eigenvalues -- 3.32056 3.33384 3.33835 3.34471 3.34715 Alpha virt. eigenvalues -- 3.35460 3.36212 3.36959 3.37827 3.38000 Alpha virt. eigenvalues -- 3.38894 3.39150 3.39563 3.40502 3.41903 Alpha virt. eigenvalues -- 3.42215 3.42230 3.43723 3.44446 3.44532 Alpha virt. eigenvalues -- 3.44951 3.45763 3.46290 3.46660 3.47197 Alpha virt. eigenvalues -- 3.47927 3.48928 3.49550 3.49623 3.50087 Alpha virt. eigenvalues -- 3.51113 3.51301 3.51885 3.52911 3.53269 Alpha virt. eigenvalues -- 3.54258 3.55068 3.55880 3.56250 3.57086 Alpha virt. eigenvalues -- 3.58074 3.58443 3.59280 3.60286 3.60554 Alpha virt. eigenvalues -- 3.61628 3.62371 3.62842 3.63615 3.64467 Alpha virt. eigenvalues -- 3.64995 3.66377 3.67027 3.67114 3.68000 Alpha virt. eigenvalues -- 3.69141 3.69568 3.70341 3.71159 3.71503 Alpha virt. eigenvalues -- 3.72311 3.73268 3.73891 3.74196 3.74845 Alpha virt. eigenvalues -- 3.76051 3.76305 3.77085 3.77685 3.78823 Alpha virt. eigenvalues -- 3.79089 3.80224 3.80488 3.80575 3.81058 Alpha virt. eigenvalues -- 3.81541 3.83285 3.83555 3.84068 3.84463 Alpha virt. eigenvalues -- 3.84936 3.85361 3.85852 3.87234 3.87897 Alpha virt. eigenvalues -- 3.88218 3.88349 3.89222 3.89805 3.90862 Alpha virt. eigenvalues -- 3.91214 3.91837 3.93189 3.93562 3.94707 Alpha virt. eigenvalues -- 3.94934 3.96090 3.96203 3.97296 3.97931 Alpha virt. eigenvalues -- 3.98194 3.98882 3.99431 4.01188 4.02621 Alpha virt. eigenvalues -- 4.03304 4.03648 4.04328 4.04618 4.05231 Alpha virt. eigenvalues -- 4.06174 4.06891 4.07594 4.08001 4.09173 Alpha virt. eigenvalues -- 4.09690 4.10143 4.10767 4.11565 4.11729 Alpha virt. eigenvalues -- 4.12812 4.13690 4.15123 4.15700 4.16139 Alpha virt. eigenvalues -- 4.16653 4.17345 4.18722 4.19214 4.19825 Alpha virt. eigenvalues -- 4.20334 4.21143 4.21331 4.22012 4.22999 Alpha virt. eigenvalues -- 4.23530 4.23762 4.23856 4.24777 4.25781 Alpha virt. eigenvalues -- 4.26171 4.26428 4.27134 4.28336 4.28673 Alpha virt. eigenvalues -- 4.29003 4.30466 4.30786 4.31377 4.32414 Alpha virt. eigenvalues -- 4.33147 4.34586 4.35038 4.35861 4.36829 Alpha virt. eigenvalues -- 4.37513 4.38168 4.39074 4.40741 4.42185 Alpha virt. eigenvalues -- 4.42676 4.43691 4.44901 4.45569 4.47487 Alpha virt. eigenvalues -- 4.49083 4.49952 4.50326 4.50947 4.51795 Alpha virt. eigenvalues -- 4.52283 4.52586 4.53243 4.53693 4.55511 Alpha virt. eigenvalues -- 4.56810 4.57354 4.59454 4.59488 4.61783 Alpha virt. eigenvalues -- 4.62620 4.63831 4.65143 4.65912 4.66985 Alpha virt. eigenvalues -- 4.68191 4.68441 4.69037 4.69850 4.70898 Alpha virt. eigenvalues -- 4.71216 4.71601 4.72113 4.73040 4.73522 Alpha virt. eigenvalues -- 4.74036 4.75719 4.76913 4.77108 4.77580 Alpha virt. eigenvalues -- 4.80211 4.80819 4.81839 4.82321 4.84214 Alpha virt. eigenvalues -- 4.86424 4.86630 4.88664 4.90151 4.90720 Alpha virt. eigenvalues -- 4.91965 4.93374 4.94432 4.95209 4.96022 Alpha virt. eigenvalues -- 4.96064 4.97617 4.98117 4.99756 5.00401 Alpha virt. eigenvalues -- 5.01541 5.02413 5.02966 5.04648 5.05878 Alpha virt. eigenvalues -- 5.07729 5.11179 5.11315 5.12728 5.13198 Alpha virt. eigenvalues -- 5.14160 5.14653 5.16741 5.17657 5.19010 Alpha virt. eigenvalues -- 5.19727 5.20544 5.22733 5.23775 5.24995 Alpha virt. eigenvalues -- 5.25721 5.26544 5.26749 5.29296 5.30219 Alpha virt. eigenvalues -- 5.30981 5.31315 5.32876 5.33215 5.34833 Alpha virt. eigenvalues -- 5.36041 5.37399 5.38223 5.38592 5.40541 Alpha virt. eigenvalues -- 5.41981 5.43100 5.44405 5.46071 5.47803 Alpha virt. eigenvalues -- 5.50624 5.51042 5.52774 5.54083 5.54348 Alpha virt. eigenvalues -- 5.55059 5.56401 5.57402 5.59389 5.60781 Alpha virt. eigenvalues -- 5.62465 5.63664 5.64724 5.67212 5.68046 Alpha virt. eigenvalues -- 5.69773 5.70542 5.73462 5.75117 5.76056 Alpha virt. eigenvalues -- 5.78946 5.80395 5.84767 5.86726 5.89179 Alpha virt. eigenvalues -- 5.92097 5.94202 5.97143 6.01427 6.04747 Alpha virt. eigenvalues -- 6.05817 6.09457 6.10002 6.19368 6.24727 Alpha virt. eigenvalues -- 6.25876 6.31621 6.36118 6.41034 6.43158 Alpha virt. eigenvalues -- 6.49406 6.58371 6.66768 6.70090 6.78842 Alpha virt. eigenvalues -- 6.81479 6.84140 6.85269 6.89999 6.90783 Alpha virt. eigenvalues -- 6.91311 6.93681 7.07996 7.16596 7.28516 Alpha virt. eigenvalues -- 7.31634 7.42099 7.47339 7.47876 7.58097 Alpha virt. eigenvalues -- 8.13331 8.13365 8.16933 8.19739 8.27322 Alpha virt. eigenvalues -- 10.78256 10.82482 10.97715 22.63087 22.79742 Alpha virt. eigenvalues -- 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0.000109 0.001081 -0.000134 0.000037 29 C 0.000009 -0.000105 -0.000203 -0.000042 0.000003 -0.000001 30 H -0.000003 -0.000185 0.000228 0.000003 0.000001 -0.000000 31 C -0.000003 0.000064 0.000102 0.000024 -0.000003 0.000001 32 H 0.000000 -0.000003 -0.000001 -0.000003 0.000000 -0.000000 33 H 0.000000 0.000001 -0.000004 -0.000000 0.000000 -0.000000 34 H 0.001144 0.009624 -0.028569 -0.014091 0.004038 -0.000776 35 Cl -0.000556 0.000672 -0.005723 -0.005960 -0.005930 0.000637 36 H 0.004727 -0.072771 0.008547 0.000618 -0.000279 0.000786 37 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 40 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.076269 0.037408 -0.004071 0.000741 0.027530 -0.008031 2 C 0.217461 -0.137985 0.007858 -0.005891 0.062763 -0.041727 3 C -0.041220 0.004172 0.000978 0.003684 -0.086627 -0.007788 4 C -0.003998 -0.000419 0.000133 -0.000327 0.012734 -0.005250 5 C -0.001948 0.000547 -0.000058 0.000131 -0.003323 0.001545 6 C 0.004286 0.000780 0.000071 -0.000259 0.002344 -0.000781 7 C 4.875318 0.328115 -0.035369 -0.028888 0.188311 0.005332 8 O 0.328115 8.041085 0.287595 -0.063900 -0.099410 0.023281 9 C -0.035369 0.287595 4.707374 0.294435 -0.074745 0.009266 10 C -0.028888 -0.063900 0.294435 4.989743 0.297157 -0.030883 11 C 0.188311 -0.099410 -0.074745 0.297157 5.325099 0.057224 12 C 0.005332 0.023281 0.009266 -0.030883 0.057224 5.472020 13 O 0.005081 -0.000101 0.000388 0.001379 0.027925 -0.017042 14 H -0.015594 0.027937 -0.001117 -0.000082 0.002057 -0.000134 15 H -0.001384 0.000009 -0.000002 -0.000014 0.000833 0.000500 16 H 0.000245 0.000001 0.000000 0.000001 -0.000021 -0.000006 17 H 0.010527 0.004876 -0.019768 0.409474 -0.032790 -0.000536 18 H -0.004837 0.007207 -0.029268 0.413691 -0.047930 0.012255 19 H 0.008934 -0.040351 0.404231 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0.000001 0.409474 0.413691 11 C 0.027925 0.002057 0.000833 -0.000021 -0.032790 -0.047930 12 C -0.017042 -0.000134 0.000500 -0.000006 -0.000536 0.012255 13 O 7.966595 -0.000115 -0.004287 -0.000185 -0.000041 -0.000035 14 H -0.000115 0.484834 -0.000062 -0.000247 -0.000014 0.000489 15 H -0.004287 -0.000062 0.542705 -0.008018 -0.000000 0.000001 16 H -0.000185 -0.000247 -0.008018 0.494667 -0.000000 -0.000000 17 H -0.000041 -0.000014 -0.000000 -0.000000 0.545732 -0.018101 18 H -0.000035 0.000489 0.000001 -0.000000 -0.018101 0.563064 19 H 0.000007 -0.001146 0.000000 -0.000000 0.001289 -0.012131 20 H -0.000783 -0.000041 0.000002 -0.000000 -0.007052 0.005230 21 H 0.000013 -0.004212 0.000005 -0.003931 0.000000 -0.000003 22 H -0.000025 0.000512 0.000000 0.000000 -0.003030 0.008742 23 H -0.013682 -0.000048 0.000135 0.000002 0.000167 0.001549 24 C 0.007011 0.000064 -0.001563 0.000014 0.001571 -0.003580 25 C 0.001140 -0.000001 0.000548 -0.000003 0.000244 0.000149 26 C 0.000288 0.000000 -0.000047 0.000000 0.000115 0.000887 27 C 0.000633 0.000000 -0.000188 0.000000 0.000000 -0.000047 28 H -0.000732 -0.000001 0.000106 -0.000001 0.000000 0.000020 29 C 0.000168 0.000000 -0.000006 0.000000 -0.000118 0.000029 30 H -0.000120 0.000000 -0.000001 0.000000 0.000374 0.000054 31 C 0.000074 -0.000000 0.000015 -0.000000 -0.000013 0.000019 32 H 0.000000 0.000000 -0.000003 0.000000 0.000000 -0.000001 33 H -0.000002 0.000000 -0.000000 0.000000 0.000003 -0.000001 34 H 0.314291 0.000039 0.000304 -0.000024 0.000002 0.000001 35 Cl -0.054929 -0.000002 0.041051 -0.000184 -0.000000 -0.000000 36 H 0.003908 0.001824 0.000081 -0.000000 -0.000175 0.000577 37 O -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 38 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 41 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C -0.001218 -0.000484 -0.044847 0.000918 -0.002791 0.002191 2 C 0.003447 0.004869 0.012895 -0.003070 0.006258 -0.025828 3 C -0.000061 -0.000322 -0.004699 0.000319 -0.002441 0.020918 4 C 0.000012 0.000103 0.012221 -0.000021 0.005210 -0.004433 5 C -0.000010 -0.000017 -0.040566 0.000005 -0.000981 0.001329 6 C -0.000075 0.000035 0.434520 0.000020 0.000897 -0.000744 7 C 0.008934 -0.025035 -0.000345 -0.014774 -0.009038 0.015736 8 O -0.040351 0.002782 -0.000154 -0.036980 0.001088 -0.000846 9 C 0.404231 0.000000 0.000006 0.421990 0.000371 0.001159 10 C -0.014652 -0.032656 -0.000010 -0.058776 -0.003240 0.008940 11 C 0.007154 0.431723 -0.000010 -0.005485 -0.034245 -0.023545 12 C -0.001047 -0.016137 0.000013 0.004041 0.404454 0.181274 13 O 0.000007 -0.000783 0.000013 -0.000025 -0.013682 0.007011 14 H -0.001146 -0.000041 -0.004212 0.000512 -0.000048 0.000064 15 H 0.000000 0.000002 0.000005 0.000000 0.000135 -0.001563 16 H -0.000000 -0.000000 -0.003931 0.000000 0.000002 0.000014 17 H 0.001289 -0.007052 0.000000 -0.003030 0.000167 0.001571 18 H -0.012131 0.005230 -0.000003 0.008742 0.001549 -0.003580 19 H 0.595377 -0.000285 0.000003 -0.047647 -0.000065 0.000035 20 H -0.000285 0.564882 -0.000000 0.003072 0.002828 -0.013656 21 H 0.000003 -0.000000 0.494414 -0.000000 -0.000000 -0.000004 22 H -0.047647 0.003072 -0.000000 0.638729 0.000110 -0.000480 23 H -0.000065 0.002828 -0.000000 0.000110 0.475658 -0.022903 24 C 0.000035 -0.013656 -0.000004 -0.000480 -0.022903 5.378056 25 C -0.000006 0.000509 0.000000 0.000021 -0.005114 0.220633 26 C -0.000009 -0.000126 -0.000000 0.000125 0.013722 0.264968 27 C 0.000000 -0.000120 -0.000000 -0.000001 -0.001285 0.072715 28 H -0.000000 0.000033 0.000000 0.000000 0.004176 -0.041264 29 C -0.000001 0.001308 -0.000000 0.000019 -0.001213 0.056987 30 H -0.000011 0.002344 -0.000000 0.000137 0.000219 -0.019348 31 C -0.000000 0.000007 0.000000 0.000001 0.000613 -0.121667 32 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000074 0.012434 33 H 0.000000 0.000007 -0.000000 -0.000000 0.000000 0.008026 34 H -0.000000 -0.000229 -0.000008 0.000001 -0.000369 -0.000309 35 Cl 0.000000 0.000004 0.000002 -0.000000 -0.000623 0.022359 36 H -0.001524 -0.007587 0.000010 0.006489 0.000713 -0.000020 37 O -0.000000 0.000000 0.000000 -0.000000 0.000001 -0.001935 38 C -0.000000 0.000001 0.000000 0.000000 0.000000 0.000865 39 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000074 40 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000418 41 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000083 25 26 27 28 29 30 1 C -0.000107 -0.000147 0.000037 -0.000117 0.000009 -0.000003 2 C 0.002528 -0.003181 -0.000872 0.000238 -0.000105 -0.000185 3 C -0.000995 0.004527 0.000187 0.000109 -0.000203 0.000228 4 C 0.000638 0.000257 -0.000281 0.001081 -0.000042 0.000003 5 C -0.000140 0.000006 0.000061 -0.000134 0.000003 0.000001 6 C 0.000055 -0.000006 -0.000015 0.000037 -0.000001 -0.000000 7 C -0.001522 -0.000739 0.000381 0.000032 0.000019 -0.000255 8 O 0.000045 0.000150 0.000001 0.000001 0.000000 0.000019 9 C -0.000027 0.000271 -0.000001 0.000009 -0.000021 0.000150 10 C 0.000720 -0.003372 0.000256 -0.000002 0.000294 -0.001033 11 C 0.009819 -0.025119 -0.003417 0.000565 -0.000830 -0.000641 12 C -0.019000 -0.100602 -0.029550 -0.002970 0.014616 -0.001833 13 O 0.001140 0.000288 0.000633 -0.000732 0.000168 -0.000120 14 H -0.000001 0.000000 0.000000 -0.000001 0.000000 0.000000 15 H 0.000548 -0.000047 -0.000188 0.000106 -0.000006 -0.000001 16 H -0.000003 0.000000 0.000000 -0.000001 0.000000 0.000000 17 H 0.000244 0.000115 0.000000 0.000000 -0.000118 0.000374 18 H 0.000149 0.000887 -0.000047 0.000020 0.000029 0.000054 19 H -0.000006 -0.000009 0.000000 -0.000000 -0.000001 -0.000011 20 H 0.000509 -0.000126 -0.000120 0.000033 0.001308 0.002344 21 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000021 0.000125 -0.000001 0.000000 0.000019 0.000137 23 H -0.005114 0.013722 -0.001285 0.004176 -0.001213 0.000219 24 C 0.220633 0.264968 0.072715 -0.041264 0.056987 -0.019348 25 C 5.202079 0.017488 0.306531 0.425888 -0.097957 0.001384 26 C 0.017488 5.319409 -0.103997 0.009120 0.223048 0.408056 27 C 0.306531 -0.103997 5.173590 -0.031797 0.094402 0.001884 28 H 0.425888 0.009120 -0.031797 0.482970 -0.004169 -0.000272 29 C -0.097957 0.223048 0.094402 -0.004169 5.336750 -0.011231 30 H 0.001384 0.408056 0.001884 -0.000272 -0.011231 0.462080 31 C 0.068892 0.147590 0.285230 0.012121 0.172436 0.000991 32 H -0.031707 -0.006090 0.435700 -0.006561 0.016633 0.000058 33 H -0.000090 -0.025233 0.003508 0.000025 0.432986 -0.002585 34 H 0.000624 0.000867 0.000323 -0.000506 -0.000196 0.000132 35 Cl -0.037402 0.005428 0.031151 0.005891 0.000419 0.000116 36 H 0.000126 0.000686 -0.000015 0.000003 0.000007 0.000186 37 O 0.001853 0.013284 -0.050770 -0.000134 -0.082178 -0.000075 38 C -0.000302 -0.005701 0.001723 0.000022 -0.007440 -0.000094 39 H 0.000105 0.000507 -0.001065 0.000000 -0.000943 0.000002 40 H -0.000488 -0.002607 0.002909 -0.000003 0.004810 -0.000030 41 H 0.000001 -0.001401 0.001223 -0.000001 0.003550 0.000010 31 32 33 34 35 36 1 C -0.000003 0.000000 0.000000 0.001144 -0.000556 0.004727 2 C 0.000064 -0.000003 0.000001 0.009624 0.000672 -0.072771 3 C 0.000102 -0.000001 -0.000004 -0.028569 -0.005723 0.008547 4 C 0.000024 -0.000003 -0.000000 -0.014091 -0.005960 0.000618 5 C -0.000003 0.000000 0.000000 0.004038 -0.005930 -0.000279 6 C 0.000001 -0.000000 -0.000000 -0.000776 0.000637 0.000786 7 C -0.000057 0.000000 0.000002 -0.004251 0.001092 0.411236 8 O 0.000000 -0.000000 -0.000000 -0.000003 -0.000000 -0.030224 9 C -0.000000 0.000000 0.000000 -0.000026 0.000003 0.000380 10 C 0.000050 -0.000002 -0.000003 0.000035 -0.000000 0.006532 11 C -0.000364 0.000023 0.000124 -0.001452 -0.000155 -0.053061 12 C -0.003020 -0.000498 -0.000606 0.002684 -0.014086 0.006255 13 O 0.000074 0.000000 -0.000002 0.314291 -0.054929 0.003908 14 H -0.000000 0.000000 0.000000 0.000039 -0.000002 0.001824 15 H 0.000015 -0.000003 -0.000000 0.000304 0.041051 0.000081 16 H -0.000000 0.000000 0.000000 -0.000024 -0.000184 -0.000000 17 H -0.000013 0.000000 0.000003 0.000002 -0.000000 -0.000175 18 H 0.000019 -0.000001 -0.000001 0.000001 -0.000000 0.000577 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.001524 20 H 0.000007 -0.000000 0.000007 -0.000229 0.000004 -0.007587 21 H 0.000000 -0.000000 -0.000000 -0.000008 0.000002 0.000010 22 H 0.000001 -0.000000 -0.000000 0.000001 -0.000000 0.006489 23 H 0.000613 -0.000074 0.000000 -0.000369 -0.000623 0.000713 24 C -0.121667 0.012434 0.008026 -0.000309 0.022359 -0.000020 25 C 0.068892 -0.031707 -0.000090 0.000624 -0.037402 0.000126 26 C 0.147590 -0.006090 -0.025233 0.000867 0.005428 0.000686 27 C 0.285230 0.435700 0.003508 0.000323 0.031151 -0.000015 28 H 0.012121 -0.006561 0.000025 -0.000506 0.005891 0.000003 29 C 0.172436 0.016633 0.432986 -0.000196 0.000419 0.000007 30 H 0.000991 0.000058 -0.002585 0.000132 0.000116 0.000186 31 C 4.904684 -0.068017 -0.038459 0.000013 -0.006514 0.000007 32 H -0.068017 0.485457 -0.000014 0.000008 0.000750 0.000000 33 H -0.038459 -0.000014 0.471092 -0.000003 0.000007 -0.000001 34 H 0.000013 0.000008 -0.000003 0.392207 0.090409 0.000140 35 Cl -0.006514 0.000750 0.000007 0.090409 17.752169 0.000004 36 H 0.000007 0.000000 -0.000001 0.000140 0.000004 0.603855 37 O 0.403924 0.010531 -0.007844 -0.000000 -0.000022 0.000000 38 C -0.056737 -0.000431 0.003529 -0.000000 -0.000020 0.000000 39 H 0.003226 -0.000214 -0.000507 -0.000000 0.000000 0.000000 40 H -0.008680 0.000170 0.001647 0.000000 0.000001 0.000000 41 H -0.007094 0.000119 0.000969 -0.000000 0.000000 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000001 -0.000000 -0.000001 0.000002 12 C 0.000091 0.000071 -0.000001 0.000007 -0.000009 13 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H 0.000000 0.000001 0.000000 -0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.001935 0.000865 -0.000074 0.000418 0.000083 25 C 0.001853 -0.000302 0.000105 -0.000488 0.000001 26 C 0.013284 -0.005701 0.000507 -0.002607 -0.001401 27 C -0.050770 0.001723 -0.001065 0.002909 0.001223 28 H -0.000134 0.000022 0.000000 -0.000003 -0.000001 29 C -0.082178 -0.007440 -0.000943 0.004810 0.003550 30 H -0.000075 -0.000094 0.000002 -0.000030 0.000010 31 C 0.403924 -0.056737 0.003226 -0.008680 -0.007094 32 H 0.010531 -0.000431 -0.000214 0.000170 0.000119 33 H -0.007844 0.003529 -0.000507 0.001647 0.000969 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000022 -0.000020 0.000000 0.000001 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.816808 0.231382 -0.027246 -0.036898 -0.036492 38 C 0.231382 4.763615 0.404173 0.408845 0.410212 39 H -0.027246 0.404173 0.517948 -0.018926 -0.018611 40 H -0.036898 0.408845 -0.018926 0.542311 -0.032243 41 H -0.036492 0.410212 -0.018611 -0.032243 0.539370 Mulliken charges: 1 1 C -0.189683 2 C -0.041551 3 C 0.174812 4 C -0.193851 5 C -0.136272 6 C -0.182993 7 C 0.193412 8 O -0.356724 9 C 0.027806 10 C -0.183270 11 C 0.039786 12 C 0.106612 13 O -0.383404 14 H 0.144530 15 H 0.108278 16 H 0.148693 17 H 0.107453 18 H 0.102442 19 H 0.099752 20 H 0.084790 21 H 0.144687 22 H 0.085040 23 H 0.179942 24 C 0.004413 25 C -0.067157 26 C -0.152422 27 C -0.189025 28 H 0.146215 29 C -0.151840 30 H 0.159293 31 C 0.310545 32 H 0.151735 33 H 0.153426 34 H 0.233928 35 Cl -0.820061 36 H 0.107961 37 O -0.234277 38 C -0.153713 39 H 0.141626 40 H 0.138759 41 H 0.140312 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045154 2 C -0.041551 3 C 0.174812 4 C -0.085573 5 C 0.012421 6 C -0.038306 7 C 0.301373 8 O -0.356724 9 C 0.212597 10 C 0.026625 11 C 0.124575 12 C 0.286553 13 O -0.149476 24 C 0.004413 25 C 0.079057 26 C 0.006871 27 C -0.037290 29 C 0.001586 31 C 0.310545 35 Cl -0.820061 37 O -0.234277 38 C 0.266983 APT charges: 1 1 C -0.772565 2 C -0.205635 3 C -0.282090 4 C -0.458575 5 C -0.699359 6 C -0.769927 7 C -0.274999 8 O -0.231169 9 C -1.005818 10 C -0.587536 11 C -0.242617 12 C 0.010318 13 O -0.500319 14 H 0.658860 15 H 0.418300 16 H 1.045262 17 H 0.378661 18 H 0.276052 19 H 0.753466 20 H 0.296496 21 H 1.122589 22 H 0.454110 23 H 0.339364 24 C -0.345610 25 C -0.572968 26 C -0.628718 27 C -0.538760 28 H 0.314106 29 C -0.428052 30 H 0.342288 31 C -0.023341 32 H 0.797138 33 H 0.798098 34 H 0.261856 35 Cl -0.724243 36 H 0.404617 37 O 0.303436 38 C -1.355787 39 H 1.201467 40 H 0.300278 41 H 0.171324 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.113705 2 C -0.205635 3 C -0.282090 4 C -0.040276 5 C 0.345903 6 C 0.352662 7 C 0.129618 8 O -0.231169 9 C 0.201758 10 C 0.067177 11 C 0.053879 12 C 0.349682 13 O -0.238463 24 C -0.345610 25 C -0.258861 26 C -0.286430 27 C 0.258379 29 C 0.370046 31 C -0.023341 35 Cl -0.724243 37 O 0.303436 38 C 0.317282 Electronic spatial extent (au): = 8734.8845 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.4718 Y= 16.1947 Z= 2.9389 Tot= 18.0758 Quadrupole moment (field-independent basis, Debye-Ang): XX= -95.6364 YY= -173.0499 ZZ= -134.8668 XY= -14.6280 XZ= 9.9824 YZ= -14.1937 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 38.8813 YY= -38.5322 ZZ= -0.3491 XY= -14.6280 XZ= 9.9824 YZ= -14.1937 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -352.6007 YYY= 391.5208 ZZZ= 23.3505 XYY= 48.2087 XXY= 76.3291 XXZ= -9.3439 XZZ= -25.3476 YZZ= 71.0820 YYZ= 48.3445 XYZ= 16.6046 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6050.5893 YYYY= -3834.4484 ZZZZ= -579.0406 XXXY= -159.5572 XXXZ= 400.1297 YYYX= -170.0581 YYYZ= -143.7269 ZZZX= -23.8807 ZZZY= -25.4373 XXYY= -1849.5418 XXZZ= -1389.0742 YYZZ= -661.2991 XXYZ= -51.9617 YYXZ= 2.9312 ZZXY= 15.9028 N-N= 1.903291616242D+03 E-N=-7.052204662981D+03 KE= 1.378341962908D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 591.889 26.965 366.030 24.094 -31.269 286.422 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53960 LenP2D= 109340. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040091 0.000024055 0.000014258 2 6 -0.000006202 0.000005612 -0.000015966 3 6 0.000000746 -0.000013147 -0.000003161 4 6 0.000002560 0.000017114 0.000037257 5 6 -0.000029217 0.000036673 0.000065989 6 6 -0.000038826 0.000057636 0.000059261 7 6 -0.000018664 -0.000007027 -0.000070244 8 8 -0.000107357 0.000021700 -0.000135773 9 6 0.000048513 -0.000003463 -0.000049016 10 6 0.000071225 -0.000034506 0.000034746 11 6 0.000005915 0.000030424 -0.000004069 12 6 0.000000723 0.000000504 -0.000008635 13 8 0.000022468 -0.000033302 -0.000031702 14 1 -0.000048401 0.000039953 0.000006274 15 1 0.000011408 0.000002599 0.000044240 16 1 -0.000027544 0.000058444 0.000102072 17 1 0.000130129 -0.000055043 0.000105560 18 1 0.000119474 -0.000057057 -0.000061320 19 1 0.000061513 -0.000061427 -0.000081017 20 1 0.000002053 0.000050162 0.000044167 21 1 -0.000060397 0.000070895 0.000084395 22 1 -0.000008609 -0.000003510 0.000057684 23 1 -0.000004949 -0.000014381 -0.000039543 24 6 -0.000009948 0.000003334 -0.000010583 25 6 0.000012307 -0.000023703 -0.000040407 26 6 -0.000005547 0.000031964 0.000017794 27 6 0.000002029 -0.000036025 -0.000041322 28 1 0.000009960 -0.000043734 -0.000065592 29 6 -0.000017525 0.000021741 0.000021156 30 1 -0.000022887 0.000053284 0.000045232 31 6 0.000006223 -0.000008490 -0.000012254 32 1 0.000019628 -0.000057471 -0.000068023 33 1 -0.000013722 0.000044203 0.000046054 34 1 0.000017318 -0.000030175 -0.000036704 35 17 0.000012756 -0.000034127 -0.000042465 36 1 -0.000069169 -0.000059443 -0.000009342 37 8 0.000002690 -0.000014344 -0.000023357 38 6 -0.000006109 0.000006748 0.000004462 39 1 0.000002729 -0.000016548 -0.000003222 40 1 -0.000016970 -0.000016778 0.000049846 41 1 -0.000010231 0.000046656 0.000013270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135773 RMS 0.000043924 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 40 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09993 NET REACTION COORDINATE UP TO THIS POINT = 3.49703 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.123501 -0.344512 0.353327 2 6 0 2.899556 -0.314950 -0.305925 3 6 0 2.206156 -1.517745 -0.493664 4 6 0 2.723450 -2.722271 -0.023153 5 6 0 3.952573 -2.729925 0.624188 6 6 0 4.654520 -1.544527 0.815679 7 6 0 2.306945 0.947268 -0.875119 8 8 0 3.143679 2.061410 -0.576544 9 6 0 2.350185 3.179702 -0.190492 10 6 0 1.145001 2.575905 0.512851 11 6 0 0.860864 1.350977 -0.396281 12 6 0 0.094368 0.349208 0.344529 13 8 0 1.006083 -1.424675 -1.119011 14 1 0 4.658306 0.582089 0.497448 15 1 0 2.158252 -3.631934 -0.168704 16 1 0 4.359887 -3.666802 0.980090 17 1 0 0.287501 3.241974 0.565361 18 1 0 1.410856 2.258267 1.520740 19 1 0 2.954829 3.814956 0.453343 20 1 0 0.309620 1.696989 -1.265859 21 1 0 5.610676 -1.552992 1.320292 22 1 0 2.039075 3.753101 -1.070005 23 1 0 0.641839 -0.197970 1.102855 24 6 0 -1.275972 0.154960 0.314954 25 6 0 -1.860134 -0.750082 1.250260 26 6 0 -2.135396 0.804213 -0.613736 27 6 0 -3.204777 -0.967576 1.274637 28 1 0 -1.214908 -1.262395 1.949138 29 6 0 -3.482688 0.576390 -0.610116 30 1 0 -1.723084 1.483319 -1.344018 31 6 0 -4.035112 -0.312428 0.340306 32 1 0 -3.658530 -1.645379 1.982131 33 1 0 -4.113770 1.071931 -1.329298 34 1 0 0.441655 -2.244510 -0.981242 35 17 0 -0.802345 -3.722948 -0.662602 36 1 0 2.237466 0.831210 -1.961191 37 8 0 -5.324207 -0.593870 0.421261 38 6 0 -6.255720 0.003229 -0.499186 39 1 0 -7.226333 -0.388427 -0.217736 40 1 0 -6.246925 1.086999 -0.399048 41 1 0 -6.016940 -0.288178 -1.520460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390513 0.000000 3 C 2.402098 1.400986 0.000000 4 C 2.784890 2.430260 1.392787 0.000000 5 C 2.406819 2.793933 2.401863 1.389191 0.000000 6 C 1.391325 2.418626 2.776613 2.412416 1.390887 7 C 2.545123 1.506109 2.496388 3.790097 4.298577 8 O 2.759198 2.404146 3.700833 4.833884 5.005293 9 C 3.982521 3.539453 4.709422 5.916131 6.176977 10 C 4.174416 3.479354 4.347079 5.554230 6.003890 11 C 3.752519 2.634340 3.169994 4.494419 5.220516 12 C 4.088428 2.955212 2.940703 4.059710 4.944190 13 O 3.612869 2.340478 1.356428 2.415369 3.663908 14 H 1.079526 2.131499 3.377075 3.864386 3.388740 15 H 3.865470 3.401580 2.139554 1.080797 2.159139 16 H 3.389147 3.875733 3.380673 2.139290 1.081808 17 H 5.255734 4.498187 5.240009 6.469344 7.007125 18 H 3.936465 3.489181 4.352998 5.377013 5.669761 19 H 4.321686 4.199484 5.467634 6.558652 6.622700 20 H 4.619002 3.417183 3.811515 5.186593 6.036634 21 H 2.146423 3.395217 3.857775 3.392363 2.149195 22 H 4.812603 4.227681 5.304894 6.595052 6.968601 23 H 3.564441 2.663763 2.595720 3.460216 4.195340 24 C 5.422661 4.247510 3.946774 4.938436 5.979621 25 C 6.064064 5.026500 4.490579 5.149792 6.172464 26 C 6.436503 5.167013 4.924935 6.032683 7.147444 27 C 7.412198 6.339321 5.719072 6.317207 7.399772 28 H 5.646922 4.786625 4.211433 4.640241 5.532811 29 C 7.722071 6.451361 6.063160 7.052789 8.230329 30 H 6.356454 5.067565 5.016813 6.261257 7.337462 31 C 8.158686 6.964714 6.411062 7.184539 8.350328 32 H 8.056380 7.072039 6.367134 6.775731 7.806992 33 H 8.525853 7.222013 6.880855 7.927771 9.128861 34 H 4.352821 3.196957 1.969616 2.520472 3.890961 35 Cl 6.058869 5.044377 3.733972 3.720414 5.025054 36 H 3.208807 2.119422 2.769874 4.076689 4.723077 37 O 9.451242 8.260561 7.641793 8.336209 9.521688 38 C 10.419978 9.162842 8.597485 9.395768 10.627387 39 H 11.364277 10.126540 9.503860 10.221687 11.452484 40 H 10.495762 9.253770 8.845803 9.752921 10.938267 41 H 10.312264 8.998873 8.377676 9.195714 10.485839 6 7 8 9 10 6 C 0.000000 7 C 3.818239 0.000000 8 O 4.150145 1.424985 0.000000 9 C 5.351699 2.335454 1.424516 0.000000 10 C 5.420922 2.434961 2.333710 1.520438 0.000000 11 C 4.923882 1.575886 2.397593 2.367416 1.551677 12 C 4.960162 2.596289 3.616395 3.658778 2.467862 13 O 4.131402 2.716218 4.125091 4.885595 4.322836 14 H 2.150298 2.747033 2.374014 3.542354 4.039660 15 H 3.399651 4.635755 5.792371 6.814374 6.326805 16 H 2.148928 5.380149 6.059264 7.230752 7.037414 17 H 6.484143 3.379174 3.294759 2.197694 1.087065 18 H 5.047743 2.874341 2.727642 2.158634 1.089686 19 H 5.634208 3.226174 2.042365 1.087964 2.194143 20 H 5.806753 2.168886 2.939362 2.742036 2.152711 21 H 1.081175 4.688898 4.769482 5.942361 6.135309 22 H 6.201711 2.825320 2.079778 1.095043 2.165777 23 H 4.242322 2.827813 3.766216 3.999983 2.880219 24 C 6.189484 3.857631 4.895164 4.749058 3.429467 25 C 6.577288 4.976222 6.023275 5.936814 4.542775 26 C 7.325488 4.452323 5.426837 5.093380 3.894752 27 C 7.893799 6.218292 7.273550 7.085487 5.661903 28 H 5.984522 5.026180 6.035232 6.084417 4.729127 29 C 8.529087 5.807549 6.790813 6.401229 5.164748 30 H 7.382816 4.092475 4.960704 4.560686 3.587146 31 C 8.789411 6.579193 7.616479 7.297173 5.933448 32 H 8.395092 7.104406 8.158257 8.006645 6.561397 33 H 9.398387 6.437965 7.363170 6.893641 5.771492 34 H 4.633263 3.698380 5.099575 5.804296 5.095431 35 Cl 6.058730 5.614603 7.002664 7.603152 6.696970 36 H 4.381470 1.094463 2.062004 2.943381 3.218435 37 O 10.031665 7.892413 8.930353 8.573819 7.204617 38 C 11.097646 8.622747 9.622411 9.178610 7.900225 39 H 11.981619 9.648815 10.661501 10.219687 8.910682 40 H 11.280159 8.568247 9.442692 8.850605 7.595325 41 H 10.996182 8.439778 9.504130 9.154441 7.976887 11 12 13 14 15 11 C 0.000000 12 C 1.462825 0.000000 13 O 2.871876 2.473829 0.000000 14 H 3.976242 4.572433 4.469762 0.000000 15 H 5.154068 4.513593 2.665065 4.944898 0.000000 16 H 6.270221 5.892956 4.547676 4.286615 2.483574 17 H 2.197583 2.907605 5.013091 5.116985 7.161646 18 H 2.191035 2.600215 4.549306 3.795080 6.173110 19 H 3.343312 4.495051 5.807205 3.654478 7.515161 20 H 1.086168 2.110971 3.201782 4.823206 5.746182 21 H 5.825837 5.916091 5.212383 2.478437 4.296316 22 H 2.759037 4.167647 5.280041 4.401432 7.440786 23 H 2.166707 1.083599 2.564013 4.136063 3.963392 24 C 2.549976 1.384354 3.123984 5.952427 5.135016 25 C 3.811742 2.418443 3.779381 6.695630 5.144508 26 C 3.053492 2.469241 3.884859 6.887558 6.189739 27 C 4.969617 3.671972 4.865165 8.051929 6.159880 28 H 4.079159 2.624164 3.791130 6.324884 4.634455 29 C 4.417256 3.709216 4.940879 8.215991 7.051598 30 H 2.755450 2.727733 3.994422 6.702637 6.527783 31 C 5.223031 4.182150 5.364731 8.740730 7.045280 32 H 5.921142 4.554598 5.605747 8.737028 6.512100 33 H 5.069060 4.586114 5.700013 8.973642 7.925376 34 H 3.666804 2.933540 1.004833 5.287374 2.351992 35 Cl 5.346205 4.289623 2.959862 7.049664 3.002891 36 H 2.148054 3.184579 2.704550 3.459397 4.810295 37 O 6.534975 5.500566 6.567742 10.051827 8.097227 38 C 7.243810 6.415230 7.426767 10.974713 9.171617 39 H 8.274066 7.379222 8.346184 11.945628 9.929410 40 H 7.112690 6.427226 7.709278 10.953661 9.642012 41 H 7.159246 6.421256 7.125702 10.899091 8.935419 16 17 18 19 20 16 H 0.000000 17 H 8.030412 0.000000 18 H 6.640446 1.772669 0.000000 19 H 7.630750 2.730475 2.438538 0.000000 20 H 7.086550 2.396005 3.048424 3.799812 0.000000 21 H 2.479597 7.204014 5.674889 6.051445 6.734370 22 H 8.040150 2.450242 3.056330 1.778488 2.693876 23 H 5.086427 3.499668 2.607512 4.677111 3.051565 24 C 6.841869 3.469410 3.618959 5.595926 2.718626 25 C 6.875239 4.584533 4.452269 6.682703 4.126360 26 C 8.044809 3.633646 4.387045 6.009461 2.683359 27 C 8.037209 5.515378 5.636550 7.841421 5.089697 28 H 6.148054 4.945849 4.412848 6.738219 4.627996 29 C 9.057560 4.764600 5.596073 7.284289 4.008409 30 H 8.302274 3.283450 4.316128 5.527196 2.045397 31 C 9.062955 5.600840 6.136812 8.118334 5.049180 32 H 8.329780 6.439303 6.414827 8.711427 6.121036 33 H 9.979565 5.260229 6.328633 7.788907 4.467785 34 H 4.606764 5.702391 5.241591 6.714999 3.953967 35 Cl 5.417585 7.155823 6.740933 8.495980 5.565618 36 H 5.778227 3.999701 3.852742 3.904781 2.224780 37 O 10.175307 6.798950 7.396256 9.379829 6.311451 38 C 11.329100 7.378108 8.242675 10.013530 6.823511 39 H 12.100538 8.381573 9.199366 11.035163 7.889114 40 H 11.704918 6.947857 7.981169 9.635382 6.641666 41 H 11.195820 7.520545 8.420536 10.061026 6.635591 21 22 23 24 25 21 H 0.000000 22 H 6.828212 0.000000 23 H 5.154872 4.720652 0.000000 24 C 7.166151 5.084709 2.103175 0.000000 25 C 7.514158 6.392661 2.566403 1.426585 0.000000 26 C 8.324573 5.131308 3.415273 1.422183 2.442557 27 C 8.834988 7.435060 3.926609 2.429274 1.362337 28 H 6.860648 6.697674 2.301457 2.164066 1.080376 29 C 9.536771 6.386928 4.532728 2.429599 2.802357 30 H 8.372680 4.402366 3.795626 2.171781 3.425951 31 C 9.774486 7.444007 4.740090 2.798562 2.397933 32 H 9.293263 8.421510 4.621828 3.420129 2.138088 33 H 10.415152 6.716651 5.490340 3.405510 3.879784 34 H 5.700353 6.207332 2.927774 3.223016 3.537112 35 Cl 7.054602 8.008181 4.198568 4.027172 3.689972 36 H 5.275518 3.061211 3.604666 4.240566 5.440977 37 O 11.013620 8.679743 6.017890 4.118283 3.565310 38 C 12.105522 9.120910 7.084020 5.048142 4.790534 39 H 12.981161 10.184616 7.980499 5.998819 5.575114 40 H 12.269001 8.730181 7.166723 5.107727 5.033787 41 H 12.036240 9.024091 7.157462 5.103126 5.016899 26 27 28 29 30 26 C 0.000000 27 C 2.801565 0.000000 28 H 3.418551 2.121662 0.000000 29 C 1.366423 2.452215 3.882491 0.000000 30 H 1.079119 3.880677 4.317646 2.111241 0.000000 31 C 2.401250 1.411258 3.382947 1.413673 3.377444 32 H 3.880589 1.079748 2.473672 3.418614 4.959634 33 H 2.120769 3.430209 4.959901 1.077520 2.425868 34 H 4.008862 4.473928 3.506548 4.847234 4.326016 35 Cl 4.719598 4.137228 3.611885 5.066685 5.330789 36 H 4.575837 6.582114 5.620742 5.883069 4.061048 37 O 3.632405 2.315143 4.434824 2.413387 4.516526 38 C 4.199020 3.660214 5.745075 2.833819 4.842437 39 H 5.243744 4.328453 6.449527 3.885835 5.920954 40 H 4.126830 4.034496 6.029496 2.818915 4.638445 41 H 4.133020 4.022736 6.003892 2.828186 4.648283 31 32 33 34 35 31 C 0.000000 32 H 2.148060 0.000000 33 H 2.170303 4.307735 0.000000 34 H 5.051819 5.094317 5.645514 0.000000 35 Cl 4.805023 4.412334 5.865226 1.958277 0.000000 36 H 6.778645 7.513059 6.387130 3.693954 5.627357 37 O 1.321941 2.513258 2.702685 6.159285 5.604741 38 C 2.394888 3.952245 2.533606 7.080929 6.606845 39 H 3.240537 4.375908 3.613346 7.926288 7.251522 40 H 2.719772 4.453728 2.327218 7.494999 7.269698 41 H 2.718580 4.435339 2.347019 6.769893 6.302822 36 37 38 39 40 36 H 0.000000 37 O 8.055174 0.000000 38 C 8.657784 1.439260 0.000000 39 H 9.700034 2.017080 1.083835 0.000000 40 H 8.630794 2.085578 1.088422 1.780168 0.000000 41 H 8.341613 2.084132 1.088547 1.780385 1.789293 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3943644 0.1591835 0.1220443 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1903.2951392285 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1903.2039912217 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53961 LenP2D= 109351. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.07D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000219 -0.000687 -0.002838 Rot= 1.000000 0.000206 0.000032 -0.000071 Ang= 0.03 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26659083. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 2965. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2965 2889. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 2965. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2974 781. Error on total polarization charges = 0.01952 SCF Done: E(RB3LYP) = -1383.68645594 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.64788906D+02 **** Warning!!: The smallest alpha delta epsilon is 0.99949554D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41757 -19.20541 -19.15256 -19.14318 -10.29152 Alpha occ. eigenvalues -- -10.25852 -10.24716 -10.24078 -10.23762 -10.22808 Alpha occ. eigenvalues -- -10.22403 -10.22016 -10.21809 -10.21276 -10.20907 Alpha occ. eigenvalues -- -10.20324 -10.19533 -10.18469 -10.17852 -10.17741 Alpha occ. eigenvalues -- -10.17358 -10.17155 -9.35039 -7.10672 -7.10598 Alpha occ. eigenvalues -- -7.10593 -1.11786 -1.06074 -1.05586 -0.90433 Alpha occ. eigenvalues -- -0.86179 -0.85114 -0.80141 -0.79556 -0.78909 Alpha occ. eigenvalues -- -0.75246 -0.74410 -0.72894 -0.70989 -0.68969 Alpha occ. eigenvalues -- -0.65622 -0.63957 -0.62860 -0.61110 -0.60842 Alpha occ. eigenvalues -- -0.57783 -0.56975 -0.54707 -0.54391 -0.52687 Alpha occ. eigenvalues -- -0.50949 -0.50232 -0.49728 -0.49342 -0.47883 Alpha occ. eigenvalues -- -0.47354 -0.46565 -0.45775 -0.44801 -0.44299 Alpha occ. eigenvalues -- -0.43419 -0.43313 -0.42278 -0.42010 -0.41512 Alpha occ. eigenvalues -- -0.40359 -0.39447 -0.38735 -0.37957 -0.37206 Alpha occ. eigenvalues -- -0.36774 -0.36214 -0.35670 -0.34719 -0.34243 Alpha occ. eigenvalues -- -0.33711 -0.30054 -0.28281 -0.27587 -0.25939 Alpha occ. eigenvalues -- -0.25612 -0.25051 -0.24949 -0.23203 Alpha virt. eigenvalues -- -0.13208 -0.04229 -0.01889 -0.00701 -0.00214 Alpha virt. eigenvalues -- 0.03040 0.04166 0.04516 0.05158 0.05815 Alpha virt. eigenvalues -- 0.06379 0.07225 0.07501 0.08636 0.08980 Alpha virt. eigenvalues -- 0.09226 0.09640 0.09804 0.10479 0.11008 Alpha virt. eigenvalues -- 0.11470 0.11879 0.12118 0.12352 0.12784 Alpha virt. eigenvalues -- 0.13582 0.13823 0.14312 0.14471 0.15280 Alpha virt. eigenvalues -- 0.15824 0.16574 0.17269 0.17688 0.18343 Alpha virt. eigenvalues -- 0.18878 0.19531 0.19579 0.19928 0.20463 Alpha virt. eigenvalues -- 0.21127 0.21384 0.21849 0.21954 0.22405 Alpha virt. eigenvalues -- 0.22933 0.23054 0.23790 0.24220 0.24598 Alpha virt. eigenvalues -- 0.25037 0.25423 0.25720 0.26947 0.27350 Alpha virt. eigenvalues -- 0.27859 0.28038 0.28809 0.29010 0.29962 Alpha virt. eigenvalues -- 0.30155 0.31032 0.31224 0.31751 0.32007 Alpha virt. eigenvalues -- 0.32487 0.33129 0.33489 0.33567 0.33804 Alpha virt. eigenvalues -- 0.34787 0.35234 0.35458 0.36066 0.36217 Alpha virt. eigenvalues -- 0.36879 0.37230 0.37344 0.37700 0.37875 Alpha virt. eigenvalues -- 0.38461 0.38819 0.39130 0.39623 0.39840 Alpha virt. eigenvalues -- 0.40357 0.40778 0.40917 0.41400 0.41829 Alpha virt. eigenvalues -- 0.42232 0.42286 0.42610 0.43154 0.43381 Alpha virt. eigenvalues -- 0.43552 0.43968 0.44289 0.44363 0.44799 Alpha virt. eigenvalues -- 0.45371 0.45780 0.45950 0.46393 0.46677 Alpha virt. eigenvalues -- 0.46817 0.47665 0.48486 0.48814 0.49009 Alpha virt. eigenvalues -- 0.49567 0.50013 0.50313 0.50557 0.50950 Alpha virt. eigenvalues -- 0.51620 0.51965 0.52307 0.53199 0.53401 Alpha virt. eigenvalues -- 0.54278 0.54439 0.56237 0.57262 0.58057 Alpha virt. eigenvalues -- 0.58512 0.58778 0.59437 0.59957 0.60689 Alpha virt. eigenvalues -- 0.61055 0.61448 0.61490 0.62234 0.63107 Alpha virt. eigenvalues -- 0.63540 0.63747 0.64896 0.65499 0.66080 Alpha virt. eigenvalues -- 0.66612 0.66711 0.67125 0.67571 0.68153 Alpha virt. eigenvalues -- 0.68451 0.69028 0.69827 0.70462 0.71489 Alpha virt. eigenvalues -- 0.71659 0.72251 0.72374 0.73451 0.74027 Alpha virt. eigenvalues -- 0.74397 0.75714 0.75948 0.76190 0.76942 Alpha virt. eigenvalues -- 0.77584 0.78460 0.78596 0.79181 0.79659 Alpha virt. eigenvalues -- 0.80764 0.81177 0.81969 0.82408 0.82845 Alpha virt. eigenvalues -- 0.83275 0.83997 0.84875 0.85029 0.85904 Alpha virt. eigenvalues -- 0.86416 0.87143 0.87893 0.88658 0.88879 Alpha virt. eigenvalues -- 0.89401 0.90787 0.91224 0.91672 0.92372 Alpha virt. eigenvalues -- 0.93056 0.93653 0.94046 0.94821 0.94855 Alpha virt. eigenvalues -- 0.95617 0.96368 0.96658 0.97161 0.97337 Alpha virt. eigenvalues -- 0.97920 0.98573 0.99247 0.99485 1.00470 Alpha virt. eigenvalues -- 1.00681 1.01707 1.01957 1.02377 1.02649 Alpha virt. eigenvalues -- 1.04334 1.04764 1.05033 1.05177 1.05534 Alpha virt. eigenvalues -- 1.06318 1.07044 1.07597 1.08485 1.09176 Alpha virt. eigenvalues -- 1.10267 1.10561 1.11940 1.12302 1.12865 Alpha virt. eigenvalues -- 1.13570 1.14008 1.15082 1.15213 1.16471 Alpha virt. eigenvalues -- 1.17179 1.17860 1.18207 1.18362 1.19397 Alpha virt. eigenvalues -- 1.20700 1.21038 1.21412 1.21798 1.22038 Alpha virt. eigenvalues -- 1.23303 1.23649 1.24070 1.24472 1.24774 Alpha virt. eigenvalues -- 1.26208 1.26848 1.27117 1.28658 1.29217 Alpha virt. eigenvalues -- 1.29895 1.30105 1.30576 1.31212 1.31759 Alpha virt. eigenvalues -- 1.32158 1.33020 1.33576 1.33689 1.34359 Alpha virt. eigenvalues -- 1.34912 1.35337 1.35953 1.36426 1.37256 Alpha virt. eigenvalues -- 1.37781 1.38146 1.38557 1.39530 1.39822 Alpha virt. eigenvalues -- 1.40197 1.40525 1.41565 1.41805 1.42308 Alpha virt. eigenvalues -- 1.43191 1.43631 1.45036 1.45491 1.45935 Alpha virt. eigenvalues -- 1.46842 1.47421 1.47749 1.48142 1.48633 Alpha virt. eigenvalues -- 1.48890 1.49570 1.50372 1.51120 1.52187 Alpha virt. eigenvalues -- 1.52557 1.53291 1.53475 1.54780 1.54914 Alpha virt. eigenvalues -- 1.55351 1.55971 1.57071 1.58078 1.58141 Alpha virt. eigenvalues -- 1.58642 1.59535 1.59733 1.61265 1.61944 Alpha virt. eigenvalues -- 1.62224 1.63880 1.64296 1.65331 1.65744 Alpha virt. eigenvalues -- 1.66582 1.66770 1.66898 1.68209 1.68265 Alpha virt. eigenvalues -- 1.70152 1.70617 1.72715 1.72868 1.73448 Alpha virt. eigenvalues -- 1.74411 1.75534 1.76544 1.77283 1.78433 Alpha virt. eigenvalues -- 1.79297 1.80650 1.81448 1.82165 1.83605 Alpha virt. eigenvalues -- 1.84143 1.84317 1.84791 1.86365 1.87182 Alpha virt. eigenvalues -- 1.88165 1.88355 1.89361 1.90309 1.90976 Alpha virt. eigenvalues -- 1.91232 1.91490 1.92724 1.94404 1.94956 Alpha virt. eigenvalues -- 1.95439 1.97074 1.97600 1.98146 1.99034 Alpha virt. eigenvalues -- 1.99489 2.00358 2.02370 2.03098 2.03691 Alpha virt. eigenvalues -- 2.04794 2.05903 2.06429 2.06818 2.07752 Alpha virt. eigenvalues -- 2.10259 2.10658 2.12046 2.12886 2.13873 Alpha virt. eigenvalues -- 2.14885 2.15216 2.16429 2.16721 2.16926 Alpha virt. eigenvalues -- 2.17265 2.17870 2.18368 2.18677 2.19395 Alpha virt. eigenvalues -- 2.19839 2.20469 2.21942 2.23716 2.24277 Alpha virt. eigenvalues -- 2.25236 2.25710 2.26200 2.27620 2.28374 Alpha virt. eigenvalues -- 2.28772 2.29885 2.30688 2.31990 2.32635 Alpha virt. eigenvalues -- 2.33745 2.34484 2.34978 2.36714 2.37217 Alpha virt. eigenvalues -- 2.38043 2.39390 2.40412 2.40935 2.41665 Alpha virt. eigenvalues -- 2.43009 2.45174 2.45987 2.48213 2.49111 Alpha virt. eigenvalues -- 2.49903 2.51164 2.52092 2.53501 2.54443 Alpha virt. eigenvalues -- 2.54800 2.56477 2.57737 2.59007 2.59387 Alpha virt. eigenvalues -- 2.60359 2.62470 2.63517 2.63797 2.65164 Alpha virt. eigenvalues -- 2.65839 2.66449 2.67070 2.67718 2.68415 Alpha virt. eigenvalues -- 2.69199 2.70200 2.70742 2.71733 2.72204 Alpha virt. eigenvalues -- 2.72921 2.73702 2.74064 2.75127 2.75227 Alpha virt. eigenvalues -- 2.75854 2.76226 2.76724 2.76931 2.77962 Alpha virt. eigenvalues -- 2.78547 2.78857 2.80237 2.80612 2.81821 Alpha virt. eigenvalues -- 2.82071 2.82792 2.83100 2.83693 2.84303 Alpha virt. eigenvalues -- 2.85113 2.85407 2.86130 2.86251 2.86726 Alpha virt. eigenvalues -- 2.87659 2.88199 2.89141 2.89703 2.90700 Alpha virt. eigenvalues -- 2.91656 2.91918 2.92881 2.93659 2.94039 Alpha virt. eigenvalues -- 2.95455 2.95824 2.96231 2.96799 2.97689 Alpha virt. eigenvalues -- 2.97959 2.98379 2.99375 2.99818 3.00678 Alpha virt. eigenvalues -- 3.00946 3.01389 3.02123 3.02545 3.03170 Alpha virt. eigenvalues -- 3.03371 3.03780 3.03991 3.04464 3.05295 Alpha virt. eigenvalues -- 3.05899 3.06486 3.07170 3.07326 3.07949 Alpha virt. eigenvalues -- 3.08395 3.08901 3.10058 3.11287 3.11931 Alpha virt. eigenvalues -- 3.12150 3.13061 3.13147 3.13424 3.14208 Alpha virt. eigenvalues -- 3.14540 3.15110 3.15820 3.16336 3.17129 Alpha virt. eigenvalues -- 3.17563 3.18433 3.18672 3.19822 3.19947 Alpha virt. eigenvalues -- 3.20927 3.21113 3.21694 3.22076 3.22549 Alpha virt. eigenvalues -- 3.23796 3.24301 3.25112 3.25930 3.26486 Alpha virt. eigenvalues -- 3.26952 3.27068 3.27452 3.28386 3.28659 Alpha virt. eigenvalues -- 3.29277 3.29961 3.30535 3.31145 3.31711 Alpha virt. eigenvalues -- 3.32053 3.33391 3.33833 3.34469 3.34706 Alpha virt. eigenvalues -- 3.35425 3.36207 3.36938 3.37804 3.38018 Alpha virt. eigenvalues -- 3.38944 3.39175 3.39563 3.40501 3.41870 Alpha virt. eigenvalues -- 3.42250 3.42262 3.43733 3.44453 3.44585 Alpha virt. eigenvalues -- 3.44962 3.45759 3.46304 3.46625 3.47195 Alpha virt. eigenvalues -- 3.47934 3.48940 3.49552 3.49637 3.50088 Alpha virt. eigenvalues -- 3.51117 3.51295 3.51876 3.52922 3.53262 Alpha virt. eigenvalues -- 3.54222 3.55029 3.55860 3.56207 3.57133 Alpha virt. eigenvalues -- 3.58048 3.58486 3.59280 3.60313 3.60549 Alpha virt. eigenvalues -- 3.61661 3.62342 3.62835 3.63595 3.64479 Alpha virt. eigenvalues -- 3.64969 3.66353 3.67024 3.67132 3.67973 Alpha virt. eigenvalues -- 3.69169 3.69600 3.70339 3.71106 3.71600 Alpha virt. eigenvalues -- 3.72270 3.73277 3.73876 3.74192 3.74840 Alpha virt. eigenvalues -- 3.76050 3.76291 3.77094 3.77678 3.78818 Alpha virt. eigenvalues -- 3.79089 3.80218 3.80474 3.80589 3.81033 Alpha virt. eigenvalues -- 3.81547 3.83261 3.83552 3.84097 3.84464 Alpha virt. eigenvalues -- 3.84943 3.85403 3.85863 3.87237 3.87884 Alpha virt. eigenvalues -- 3.88195 3.88366 3.89217 3.89761 3.90843 Alpha virt. eigenvalues -- 3.91216 3.91829 3.93135 3.93532 3.94714 Alpha virt. eigenvalues -- 3.94947 3.96073 3.96232 3.97317 3.97950 Alpha virt. eigenvalues -- 3.98204 3.98866 3.99438 4.01190 4.02652 Alpha virt. eigenvalues -- 4.03259 4.03673 4.04341 4.04576 4.05253 Alpha virt. eigenvalues -- 4.06163 4.06898 4.07585 4.08018 4.09182 Alpha virt. eigenvalues -- 4.09679 4.10161 4.10730 4.11590 4.11745 Alpha virt. eigenvalues -- 4.12793 4.13686 4.15138 4.15729 4.16099 Alpha virt. eigenvalues -- 4.16637 4.17329 4.18724 4.19268 4.19823 Alpha virt. eigenvalues -- 4.20339 4.21160 4.21342 4.22049 4.23011 Alpha virt. eigenvalues -- 4.23535 4.23770 4.23883 4.24764 4.25770 Alpha virt. eigenvalues -- 4.26164 4.26467 4.27126 4.28357 4.28617 Alpha virt. eigenvalues -- 4.28993 4.30485 4.30775 4.31365 4.32456 Alpha virt. eigenvalues -- 4.33177 4.34607 4.35014 4.35906 4.36797 Alpha virt. eigenvalues -- 4.37546 4.38134 4.39035 4.40767 4.42138 Alpha virt. eigenvalues -- 4.42672 4.43716 4.44898 4.45527 4.47485 Alpha virt. eigenvalues -- 4.49081 4.49944 4.50330 4.50928 4.51758 Alpha virt. eigenvalues -- 4.52280 4.52559 4.53269 4.53672 4.55502 Alpha virt. eigenvalues -- 4.56843 4.57323 4.59443 4.59524 4.61792 Alpha virt. eigenvalues -- 4.62603 4.63793 4.65140 4.65884 4.66958 Alpha virt. eigenvalues -- 4.68197 4.68445 4.69027 4.69952 4.70891 Alpha virt. eigenvalues -- 4.71213 4.71574 4.72105 4.73012 4.73543 Alpha virt. eigenvalues -- 4.74040 4.75716 4.76906 4.77090 4.77600 Alpha virt. eigenvalues -- 4.80214 4.80826 4.81816 4.82358 4.84286 Alpha virt. eigenvalues -- 4.86472 4.86694 4.88657 4.90152 4.90709 Alpha virt. eigenvalues -- 4.91935 4.93382 4.94446 4.95204 4.96017 Alpha virt. eigenvalues -- 4.96047 4.97581 4.98122 4.99756 5.00384 Alpha virt. eigenvalues -- 5.01543 5.02414 5.02967 5.04649 5.05807 Alpha virt. eigenvalues -- 5.07708 5.11176 5.11338 5.12711 5.13190 Alpha virt. eigenvalues -- 5.14164 5.14630 5.16728 5.17676 5.18981 Alpha virt. eigenvalues -- 5.19708 5.20568 5.22728 5.23731 5.24992 Alpha virt. eigenvalues -- 5.25745 5.26602 5.26732 5.29308 5.30245 Alpha virt. eigenvalues -- 5.30984 5.31316 5.32846 5.33232 5.34834 Alpha virt. eigenvalues -- 5.36037 5.37368 5.38216 5.38574 5.40533 Alpha virt. eigenvalues -- 5.42001 5.43090 5.44422 5.46067 5.47804 Alpha virt. eigenvalues -- 5.50598 5.51111 5.52778 5.54075 5.54306 Alpha virt. eigenvalues -- 5.55050 5.56386 5.57448 5.59385 5.60805 Alpha virt. eigenvalues -- 5.62469 5.63639 5.64705 5.67211 5.68064 Alpha virt. eigenvalues -- 5.69771 5.70508 5.73455 5.75184 5.76040 Alpha virt. eigenvalues -- 5.78953 5.80448 5.84758 5.86764 5.89164 Alpha virt. eigenvalues -- 5.92154 5.94201 5.97179 6.01496 6.04802 Alpha virt. eigenvalues -- 6.05824 6.09469 6.10024 6.19485 6.24617 Alpha virt. eigenvalues -- 6.25842 6.31619 6.35983 6.41081 6.43165 Alpha virt. eigenvalues -- 6.49412 6.58394 6.66753 6.70011 6.78836 Alpha virt. eigenvalues -- 6.81510 6.84171 6.85272 6.89901 6.90773 Alpha virt. eigenvalues -- 6.91285 6.93659 7.08197 7.16589 7.28513 Alpha virt. eigenvalues -- 7.31433 7.42121 7.47331 7.47965 7.58079 Alpha virt. eigenvalues -- 8.13325 8.13355 8.16936 8.19722 8.27321 Alpha virt. eigenvalues -- 10.78261 10.82462 10.97687 22.63184 22.79769 Alpha virt. eigenvalues -- 22.99301 23.06721 23.11230 23.13606 23.15377 Alpha virt. eigenvalues -- 23.20863 23.22319 23.25832 23.27876 23.29277 Alpha virt. eigenvalues -- 23.34857 23.40795 23.49938 23.55627 24.02120 Alpha virt. eigenvalues -- 24.05885 24.83982 44.24954 44.31467 44.45073 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.362055 0.043012 0.232890 -0.269524 0.143522 0.299449 2 C 0.043012 6.314724 -0.357970 0.325225 -0.282288 0.151755 3 C 0.232890 -0.357970 5.789528 -0.014014 0.290089 -0.269531 4 C -0.269524 0.325225 -0.014014 5.525866 0.121466 0.174154 5 C 0.143522 -0.282288 0.290089 0.121466 5.257658 0.275736 6 C 0.299449 0.151755 -0.269531 0.174154 0.275736 5.162320 7 C -0.076003 0.219452 -0.041365 -0.003686 -0.001983 0.004302 8 O 0.037456 -0.138236 0.004266 -0.000423 0.000546 0.000820 9 C -0.004145 0.008262 0.000950 0.000137 -0.000061 0.000075 10 C 0.000712 -0.006294 0.003731 -0.000336 0.000137 -0.000273 11 C 0.027779 0.060375 -0.086520 0.012565 -0.003326 0.002378 12 C -0.008120 -0.041004 -0.007491 -0.005071 0.001539 -0.000791 13 O 0.005358 -0.160723 0.371476 -0.079066 0.011513 -0.002028 14 H 0.437669 -0.063554 0.017510 -0.007574 0.013916 -0.037659 15 H -0.012698 0.042255 -0.111962 0.455501 -0.076636 0.024504 16 H 0.009148 -0.004030 0.011325 -0.036967 0.427110 -0.037593 17 H -0.000156 -0.000001 -0.000008 -0.000006 -0.000000 0.000004 18 H 0.002039 -0.003314 0.000888 -0.000100 0.000016 0.000048 19 H -0.001237 0.003519 -0.000067 0.000013 -0.000010 -0.000078 20 H -0.000481 0.005017 -0.000361 0.000101 -0.000017 0.000034 21 H -0.044853 0.012887 -0.004712 0.012226 -0.040559 0.434535 22 H 0.000929 -0.003079 0.000323 -0.000022 0.000005 0.000020 23 H -0.002761 0.006457 -0.002589 0.005162 -0.000971 0.000892 24 C 0.002199 -0.026277 0.021170 -0.004426 0.001341 -0.000753 25 C -0.000104 0.002518 -0.001041 0.000622 -0.000139 0.000055 26 C -0.000144 -0.003126 0.004474 0.000254 0.000006 -0.000006 27 C 0.000038 -0.000881 0.000198 -0.000284 0.000062 -0.000015 28 H -0.000119 0.000233 0.000103 0.001103 -0.000137 0.000037 29 C 0.000009 -0.000107 -0.000199 -0.000042 0.000003 -0.000001 30 H -0.000002 -0.000185 0.000227 0.000003 0.000001 -0.000000 31 C -0.000003 0.000064 0.000100 0.000024 -0.000003 0.000001 32 H 0.000000 -0.000003 -0.000001 -0.000003 0.000000 -0.000000 33 H 0.000000 0.000001 -0.000003 -0.000000 0.000000 -0.000000 34 H 0.001149 0.009642 -0.028535 -0.014113 0.004040 -0.000778 35 Cl -0.000555 0.000677 -0.005753 -0.005921 -0.005913 0.000636 36 H 0.004898 -0.072840 0.008414 0.000595 -0.000281 0.000776 37 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 40 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 41 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.076003 0.037456 -0.004145 0.000712 0.027779 -0.008120 2 C 0.219452 -0.138236 0.008262 -0.006294 0.060375 -0.041004 3 C -0.041365 0.004266 0.000950 0.003731 -0.086520 -0.007491 4 C -0.003686 -0.000423 0.000137 -0.000336 0.012565 -0.005071 5 C -0.001983 0.000546 -0.000061 0.000137 -0.003326 0.001539 6 C 0.004302 0.000820 0.000075 -0.000273 0.002378 -0.000791 7 C 4.871376 0.327953 -0.035558 -0.028012 0.192990 0.002919 8 O 0.327953 8.041426 0.287476 -0.064157 -0.098528 0.023078 9 C -0.035558 0.287476 4.707470 0.294343 -0.074617 0.009133 10 C -0.028012 -0.064157 0.294343 4.989850 0.296687 -0.030857 11 C 0.192990 -0.098528 -0.074617 0.296687 5.315810 0.059923 12 C 0.002919 0.023078 0.009133 -0.030857 0.059923 5.474590 13 O 0.005005 -0.000105 0.000381 0.001385 0.027887 -0.017282 14 H -0.015549 0.028014 -0.001155 -0.000095 0.002100 -0.000130 15 H -0.001374 0.000009 -0.000001 -0.000015 0.000832 0.000514 16 H 0.000244 0.000001 0.000000 0.000001 -0.000021 -0.000006 17 H 0.010366 0.004876 -0.019783 0.409376 -0.032505 -0.000491 18 H -0.005102 0.007194 -0.029296 0.413764 -0.047398 0.012028 19 H 0.009185 -0.040481 0.404316 -0.014624 0.006837 -0.001028 20 H -0.025057 0.002810 -0.000022 -0.032773 0.432369 -0.016736 21 H -0.000346 -0.000153 0.000006 -0.000010 -0.000010 0.000013 22 H -0.015557 -0.036904 0.421808 -0.058513 -0.004306 0.003933 23 H -0.009169 0.001045 0.000358 -0.003324 -0.033953 0.404664 24 C 0.015964 -0.000872 0.001176 0.008798 -0.023330 0.177645 25 C -0.001507 0.000045 -0.000027 0.000757 0.009750 -0.017838 26 C -0.000788 0.000149 0.000254 -0.003316 -0.025149 -0.100142 27 C 0.000378 0.000000 -0.000001 0.000248 -0.003401 -0.029982 28 H 0.000040 0.000001 0.000009 -0.000000 0.000551 -0.002997 29 C 0.000017 0.000000 -0.000022 0.000297 -0.000905 0.014742 30 H -0.000274 0.000017 0.000149 -0.001014 -0.000660 -0.001801 31 C -0.000057 0.000000 -0.000000 0.000052 -0.000367 -0.002934 32 H 0.000000 -0.000000 0.000000 -0.000002 0.000023 -0.000503 33 H 0.000002 -0.000000 0.000000 -0.000004 0.000125 -0.000610 34 H -0.004316 -0.000003 -0.000026 0.000035 -0.001411 0.002695 35 Cl 0.001093 -0.000000 0.000003 -0.000000 -0.000154 -0.014155 36 H 0.409419 -0.029932 0.000451 0.006521 -0.050556 0.005844 37 O 0.000000 0.000000 0.000000 -0.000000 -0.000004 0.000092 38 C -0.000000 0.000000 0.000000 -0.000000 0.000001 0.000072 39 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000001 40 H -0.000000 0.000000 -0.000000 0.000000 -0.000001 0.000007 41 H -0.000000 -0.000000 0.000000 -0.000000 0.000002 -0.000009 13 14 15 16 17 18 1 C 0.005358 0.437669 -0.012698 0.009148 -0.000156 0.002039 2 C -0.160723 -0.063554 0.042255 -0.004030 -0.000001 -0.003314 3 C 0.371476 0.017510 -0.111962 0.011325 -0.000008 0.000888 4 C -0.079066 -0.007574 0.455501 -0.036967 -0.000006 -0.000100 5 C 0.011513 0.013916 -0.076636 0.427110 -0.000000 0.000016 6 C -0.002028 -0.037659 0.024504 -0.037593 0.000004 0.000048 7 C 0.005005 -0.015549 -0.001374 0.000244 0.010366 -0.005102 8 O -0.000105 0.028014 0.000009 0.000001 0.004876 0.007194 9 C 0.000381 -0.001155 -0.000001 0.000000 -0.019783 -0.029296 10 C 0.001385 -0.000095 -0.000015 0.000001 0.409376 0.413764 11 C 0.027887 0.002100 0.000832 -0.000021 -0.032505 -0.047398 12 C -0.017282 -0.000130 0.000514 -0.000006 -0.000491 0.012028 13 O 7.966542 -0.000116 -0.004295 -0.000185 -0.000040 -0.000037 14 H -0.000116 0.484813 -0.000063 -0.000247 -0.000014 0.000510 15 H -0.004295 -0.000063 0.542772 -0.008025 -0.000000 0.000001 16 H -0.000185 -0.000247 -0.008025 0.494695 -0.000000 -0.000000 17 H -0.000040 -0.000014 -0.000000 -0.000000 0.545646 -0.018117 18 H -0.000037 0.000510 0.000001 -0.000000 -0.018117 0.562895 19 H 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-0.014624 -0.032773 -0.000010 -0.058513 -0.003324 0.008798 11 C 0.006837 0.432369 -0.000010 -0.004306 -0.033953 -0.023330 12 C -0.001028 -0.016736 0.000013 0.003933 0.404664 0.177645 13 O 0.000007 -0.000827 0.000013 -0.000024 -0.013709 0.007506 14 H -0.001189 -0.000042 -0.004207 0.000523 -0.000048 0.000064 15 H 0.000000 0.000002 0.000006 0.000000 0.000132 -0.001573 16 H -0.000000 -0.000000 -0.003931 0.000000 0.000002 0.000015 17 H 0.001301 -0.006965 0.000000 -0.003090 0.000170 0.001459 18 H -0.012152 0.005196 -0.000003 0.008734 0.001526 -0.003484 19 H 0.595677 -0.000269 0.000003 -0.047838 -0.000064 0.000036 20 H -0.000269 0.564982 -0.000000 0.002974 0.002802 -0.013357 21 H 0.000003 -0.000000 0.494418 -0.000000 -0.000000 -0.000004 22 H -0.047838 0.002974 -0.000000 0.638634 0.000107 -0.000483 23 H -0.000064 0.002802 -0.000000 0.000107 0.475788 -0.022840 24 C 0.000036 -0.013357 -0.000004 -0.000483 -0.022840 5.379751 25 C -0.000006 0.000522 0.000000 0.000021 -0.005239 0.219329 26 C -0.000010 -0.000291 -0.000000 0.000129 0.013666 0.267579 27 C 0.000000 -0.000122 -0.000000 -0.000001 -0.001271 0.072996 28 H -0.000000 0.000033 0.000000 0.000000 0.004139 -0.041285 29 C -0.000001 0.001303 -0.000000 0.000020 -0.001210 0.055763 30 H -0.000012 0.002306 -0.000000 0.000142 0.000219 -0.019266 31 C -0.000000 0.000004 0.000000 0.000001 0.000606 -0.121105 32 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000073 0.012447 33 H 0.000000 0.000008 -0.000000 -0.000000 0.000000 0.007998 34 H -0.000000 -0.000228 -0.000008 0.000001 -0.000354 -0.000310 35 Cl 0.000000 0.000004 0.000002 -0.000000 -0.000633 0.022585 36 H -0.001521 -0.007679 0.000010 0.006341 0.000703 -0.000058 37 O -0.000000 0.000000 0.000000 -0.000000 0.000001 -0.001935 38 C -0.000000 0.000001 0.000000 0.000000 0.000000 0.000863 39 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000074 40 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000417 41 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000085 25 26 27 28 29 30 1 C -0.000104 -0.000144 0.000038 -0.000119 0.000009 -0.000002 2 C 0.002518 -0.003126 -0.000881 0.000233 -0.000107 -0.000185 3 C -0.001041 0.004474 0.000198 0.000103 -0.000199 0.000227 4 C 0.000622 0.000254 -0.000284 0.001103 -0.000042 0.000003 5 C -0.000139 0.000006 0.000062 -0.000137 0.000003 0.000001 6 C 0.000055 -0.000006 -0.000015 0.000037 -0.000001 -0.000000 7 C -0.001507 -0.000788 0.000378 0.000040 0.000017 -0.000274 8 O 0.000045 0.000149 0.000000 0.000001 0.000000 0.000017 9 C -0.000027 0.000254 -0.000001 0.000009 -0.000022 0.000149 10 C 0.000757 -0.003316 0.000248 -0.000000 0.000297 -0.001014 11 C 0.009750 -0.025149 -0.003401 0.000551 -0.000905 -0.000660 12 C -0.017838 -0.100142 -0.029982 -0.002997 0.014742 -0.001801 13 O 0.001252 0.000188 0.000633 -0.000731 0.000155 -0.000113 14 H -0.000001 0.000000 0.000000 -0.000001 0.000000 0.000000 15 H 0.000551 -0.000046 -0.000190 0.000109 -0.000006 -0.000001 16 H -0.000003 0.000000 0.000000 -0.000001 0.000000 0.000000 17 H 0.000245 0.000133 -0.000001 0.000000 -0.000118 0.000367 18 H 0.000154 0.000873 -0.000048 0.000020 0.000030 0.000055 19 H -0.000006 -0.000010 0.000000 -0.000000 -0.000001 -0.000012 20 H 0.000522 -0.000291 -0.000122 0.000033 0.001303 0.002306 21 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000021 0.000129 -0.000001 0.000000 0.000020 0.000142 23 H -0.005239 0.013666 -0.001271 0.004139 -0.001210 0.000219 24 C 0.219329 0.267579 0.072996 -0.041285 0.055763 -0.019266 25 C 5.203396 0.016521 0.306061 0.425825 -0.097386 0.001384 26 C 0.016521 5.316527 -0.103135 0.009085 0.224421 0.407916 27 C 0.306061 -0.103135 5.173582 -0.031795 0.093644 0.001888 28 H 0.425825 0.009085 -0.031795 0.483063 -0.004151 -0.000272 29 C -0.097386 0.224421 0.093644 -0.004151 5.335459 -0.011153 30 H 0.001384 0.407916 0.001888 -0.000272 -0.011153 0.462001 31 C 0.068543 0.146589 0.285751 0.012139 0.173388 0.000986 32 H -0.031714 -0.006077 0.435729 -0.006566 0.016602 0.000058 33 H -0.000078 -0.025134 0.003477 0.000025 0.432904 -0.002586 34 H 0.000578 0.000853 0.000339 -0.000520 -0.000191 0.000129 35 Cl -0.037552 0.005254 0.031149 0.006052 0.000434 0.000112 36 H 0.000127 0.000704 -0.000015 0.000003 0.000008 0.000191 37 O 0.001855 0.013267 -0.050738 -0.000134 -0.082107 -0.000075 38 C -0.000302 -0.005706 0.001734 0.000022 -0.007424 -0.000094 39 H 0.000105 0.000507 -0.001066 0.000000 -0.000941 0.000002 40 H -0.000485 -0.002602 0.002897 -0.000003 0.004792 -0.000030 41 H -0.000001 -0.001400 0.001230 -0.000001 0.003547 0.000009 31 32 33 34 35 36 1 C -0.000003 0.000000 0.000000 0.001149 -0.000555 0.004898 2 C 0.000064 -0.000003 0.000001 0.009642 0.000677 -0.072840 3 C 0.000100 -0.000001 -0.000003 -0.028535 -0.005753 0.008414 4 C 0.000024 -0.000003 -0.000000 -0.014113 -0.005921 0.000595 5 C -0.000003 0.000000 0.000000 0.004040 -0.005913 -0.000281 6 C 0.000001 -0.000000 -0.000000 -0.000778 0.000636 0.000776 7 C -0.000057 0.000000 0.000002 -0.004316 0.001093 0.409419 8 O 0.000000 -0.000000 -0.000000 -0.000003 -0.000000 -0.029932 9 C -0.000000 0.000000 0.000000 -0.000026 0.000003 0.000451 10 C 0.000052 -0.000002 -0.000004 0.000035 -0.000000 0.006521 11 C -0.000367 0.000023 0.000125 -0.001411 -0.000154 -0.050556 12 C -0.002934 -0.000503 -0.000610 0.002695 -0.014155 0.005844 13 O 0.000075 0.000000 -0.000002 0.314496 -0.054867 0.004052 14 H -0.000000 0.000000 0.000000 0.000039 -0.000002 0.001815 15 H 0.000015 -0.000003 -0.000000 0.000291 0.041031 0.000081 16 H -0.000000 0.000000 0.000000 -0.000023 -0.000183 -0.000000 17 H -0.000013 0.000000 0.000003 0.000002 -0.000000 -0.000185 18 H 0.000019 -0.000001 -0.000001 0.000001 -0.000000 0.000578 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.001521 20 H 0.000004 -0.000000 0.000008 -0.000228 0.000004 -0.007679 21 H 0.000000 -0.000000 -0.000000 -0.000008 0.000002 0.000010 22 H 0.000001 -0.000000 -0.000000 0.000001 -0.000000 0.006341 23 H 0.000606 -0.000073 0.000000 -0.000354 -0.000633 0.000703 24 C -0.121105 0.012447 0.007998 -0.000310 0.022585 -0.000058 25 C 0.068543 -0.031714 -0.000078 0.000578 -0.037552 0.000127 26 C 0.146589 -0.006077 -0.025134 0.000853 0.005254 0.000704 27 C 0.285751 0.435729 0.003477 0.000339 0.031149 -0.000015 28 H 0.012139 -0.006566 0.000025 -0.000520 0.006052 0.000003 29 C 0.173388 0.016602 0.432904 -0.000191 0.000434 0.000008 30 H 0.000986 0.000058 -0.002586 0.000129 0.000112 0.000191 31 C 4.903538 -0.067991 -0.038405 0.000006 -0.006491 0.000007 32 H -0.067991 0.485368 -0.000014 0.000008 0.000757 0.000000 33 H -0.038405 -0.000014 0.471007 -0.000003 0.000007 -0.000001 34 H 0.000006 0.000008 -0.000003 0.392293 0.090287 0.000148 35 Cl -0.006491 0.000757 0.000007 0.090287 17.752415 0.000004 36 H 0.000007 0.000000 -0.000001 0.000148 0.000004 0.603184 37 O 0.403969 0.010526 -0.007833 -0.000000 -0.000022 0.000000 38 C -0.056693 -0.000432 0.003532 -0.000000 -0.000019 0.000000 39 H 0.003222 -0.000214 -0.000506 -0.000000 0.000000 0.000000 40 H -0.008662 0.000169 0.001640 0.000000 0.000001 0.000000 41 H -0.007099 0.000119 0.000968 -0.000000 0.000000 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000001 -0.000000 -0.000001 0.000002 12 C 0.000092 0.000072 -0.000001 0.000007 -0.000009 13 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H 0.000000 0.000001 0.000000 -0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.001935 0.000863 -0.000074 0.000417 0.000085 25 C 0.001855 -0.000302 0.000105 -0.000485 -0.000001 26 C 0.013267 -0.005706 0.000507 -0.002602 -0.001400 27 C -0.050738 0.001734 -0.001066 0.002897 0.001230 28 H -0.000134 0.000022 0.000000 -0.000003 -0.000001 29 C -0.082107 -0.007424 -0.000941 0.004792 0.003547 30 H -0.000075 -0.000094 0.000002 -0.000030 0.000009 31 C 0.403969 -0.056693 0.003222 -0.008662 -0.007099 32 H 0.010526 -0.000432 -0.000214 0.000169 0.000119 33 H -0.007833 0.003532 -0.000506 0.001640 0.000968 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000022 -0.000019 0.000000 0.000001 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.816434 0.231317 -0.027242 -0.036868 -0.036472 38 C 0.231317 4.763654 0.404172 0.408857 0.410198 39 H -0.027242 0.404172 0.517886 -0.018919 -0.018602 40 H -0.036868 0.408857 -0.018919 0.542150 -0.032210 41 H -0.036472 0.410198 -0.018602 -0.032210 0.539261 Mulliken charges: 1 1 C -0.189408 2 C -0.042162 3 C 0.174461 4 C -0.193437 5 C -0.136381 6 C -0.183023 7 C 0.194995 8 O -0.357389 9 C 0.027957 10 C -0.183073 11 C 0.038138 12 C 0.106548 13 O -0.383771 14 H 0.144673 15 H 0.108282 16 H 0.148675 17 H 0.107543 18 H 0.102480 19 H 0.099691 20 H 0.084760 21 H 0.144678 22 H 0.085173 23 H 0.179768 24 C 0.004250 25 C -0.066794 26 C -0.152276 27 C -0.189088 28 H 0.146118 29 C -0.151575 30 H 0.159376 31 C 0.310723 32 H 0.151792 33 H 0.153482 34 H 0.233789 35 Cl -0.820283 36 H 0.108193 37 O -0.234028 38 C -0.153753 39 H 0.141673 40 H 0.138852 41 H 0.140374 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.044735 2 C -0.042162 3 C 0.174461 4 C -0.085156 5 C 0.012294 6 C -0.038346 7 C 0.303188 8 O -0.357389 9 C 0.212821 10 C 0.026950 11 C 0.122898 12 C 0.286316 13 O -0.149983 24 C 0.004250 25 C 0.079323 26 C 0.007100 27 C -0.037297 29 C 0.001907 31 C 0.310723 35 Cl -0.820283 37 O -0.234028 38 C 0.267145 Electronic spatial extent (au): = 8735.0713 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.5109 Y= 16.2178 Z= 2.9886 Tot= 18.1208 Quadrupole moment (field-independent basis, Debye-Ang): XX= -95.5257 YY= -173.1720 ZZ= -134.9525 XY= -14.6205 XZ= 10.0714 YZ= -14.2450 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 39.0244 YY= -38.6219 ZZ= -0.4025 XY= -14.6205 XZ= 10.0714 YZ= -14.2450 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -353.6716 YYY= 392.3279 ZZZ= 23.8398 XYY= 48.0441 XXY= 76.6516 XXZ= -8.6590 XZZ= -25.2904 YZZ= 71.1129 YYZ= 49.0002 XYZ= 16.8320 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6044.7128 YYYY= -3839.7809 ZZZZ= -581.1816 XXXY= -160.4513 XXXZ= 400.3769 YYYX= -171.6844 YYYZ= -145.0280 ZZZX= -24.3036 ZZZY= -25.0181 XXYY= -1849.2059 XXZZ= -1388.9331 YYZZ= -662.1770 XXYZ= -51.3407 YYXZ= 2.9005 ZZXY= 14.6272 N-N= 1.903203991222D+03 E-N=-7.052024936718D+03 KE= 1.378342905186D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 591.875 27.316 366.101 24.294 -31.406 286.393 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53961 LenP2D= 109351. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036377 0.000028338 0.000013166 2 6 -0.000010168 0.000004694 -0.000016649 3 6 -0.000000310 -0.000010136 -0.000003651 4 6 0.000000932 0.000014017 0.000037086 5 6 -0.000023297 0.000037487 0.000066366 6 6 -0.000035715 0.000054151 0.000057056 7 6 -0.000022132 -0.000012314 -0.000062699 8 8 -0.000058256 0.000005914 -0.000135027 9 6 0.000036691 -0.000008997 -0.000040313 10 6 0.000069487 -0.000031795 0.000029865 11 6 0.000002340 0.000018615 -0.000002989 12 6 -0.000002131 0.000002319 -0.000011867 13 8 0.000017442 -0.000031375 -0.000030868 14 1 -0.000046984 0.000041182 0.000003504 15 1 0.000011347 0.000001675 0.000044977 16 1 -0.000022493 0.000055338 0.000101352 17 1 0.000103289 -0.000038483 0.000104319 18 1 0.000123019 -0.000064358 -0.000031875 19 1 0.000068431 -0.000054666 -0.000062707 20 1 -0.000006260 0.000051714 0.000032802 21 1 -0.000053247 0.000071057 0.000081886 22 1 -0.000017507 0.000011816 0.000034912 23 1 -0.000003234 -0.000015617 -0.000035161 24 6 -0.000006520 0.000003794 -0.000011273 25 6 0.000008046 -0.000025446 -0.000037815 26 6 -0.000008970 0.000031525 0.000015035 27 6 0.000004571 -0.000035530 -0.000038674 28 1 0.000010445 -0.000045371 -0.000060292 29 6 -0.000013522 0.000023799 0.000016968 30 1 -0.000020384 0.000055134 0.000038557 31 6 0.000002055 -0.000008595 -0.000012506 32 1 0.000016023 -0.000059062 -0.000062140 33 1 -0.000015675 0.000045745 0.000039447 34 1 0.000016846 -0.000030688 -0.000033124 35 17 0.000013282 -0.000034502 -0.000037729 36 1 -0.000070208 -0.000061736 -0.000026785 37 8 0.000002299 -0.000016634 -0.000019057 38 6 -0.000007052 0.000005588 0.000006404 39 1 0.000000033 -0.000015431 -0.000002581 40 1 -0.000017048 -0.000007153 0.000047527 41 1 -0.000009088 0.000043985 0.000004552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135027 RMS 0.000040675 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 40 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09993 NET REACTION COORDINATE UP TO THIS POINT = 3.59696 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.119555 -0.340525 0.354915 2 6 0 2.897612 -0.314424 -0.308059 3 6 0 2.205970 -1.518527 -0.494296 4 6 0 2.723272 -2.721073 -0.018767 5 6 0 3.950440 -2.725320 0.632401 6 6 0 4.650492 -1.538581 0.822541 7 6 0 2.303733 0.945218 -0.881667 8 8 0 3.142406 2.060744 -0.593320 9 6 0 2.353296 3.177954 -0.194486 10 6 0 1.153140 2.572365 0.515879 11 6 0 0.860809 1.352016 -0.396622 12 6 0 0.093788 0.349667 0.342795 13 8 0 1.007497 -1.428145 -1.122934 14 1 0 4.652779 0.587206 0.497760 15 1 0 2.159594 -3.631859 -0.163243 16 1 0 4.357677 -3.660660 0.992442 17 1 0 0.296899 3.239293 0.578108 18 1 0 1.426518 2.249711 1.520208 19 1 0 2.964013 3.809217 0.447637 20 1 0 0.307977 1.703459 -1.263067 21 1 0 5.605038 -1.544492 1.330243 22 1 0 2.035660 3.756329 -1.068411 23 1 0 0.641630 -0.200058 1.098993 24 6 0 -1.276367 0.155510 0.313512 25 6 0 -1.859531 -0.753379 1.245899 26 6 0 -2.136813 0.808013 -0.612127 27 6 0 -3.203938 -0.971868 1.270153 28 1 0 -1.213527 -1.268099 1.942282 29 6 0 -3.483933 0.579524 -0.608400 30 1 0 -1.725328 1.490294 -1.339921 31 6 0 -4.035228 -0.313512 0.338841 32 1 0 -3.656875 -1.652819 1.975149 33 1 0 -4.115846 1.077688 -1.325044 34 1 0 0.443681 -2.248235 -0.985068 35 17 0 -0.800712 -3.727171 -0.666881 36 1 0 2.228716 0.823337 -1.966647 37 8 0 -5.323961 -0.596185 0.419390 38 6 0 -6.256608 0.003723 -0.498157 39 1 0 -7.226605 -0.390306 -0.217905 40 1 0 -6.249016 1.087065 -0.393378 41 1 0 -6.017905 -0.283093 -1.520749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390454 0.000000 3 C 2.402219 1.401041 0.000000 4 C 2.785005 2.430236 1.392784 0.000000 5 C 2.406834 2.793803 2.401869 1.389236 0.000000 6 C 1.391368 2.418554 2.776715 2.412522 1.390890 7 C 2.545482 1.506126 2.495927 3.789763 4.298476 8 O 2.760446 2.404728 3.701067 4.834414 5.006168 9 C 3.975073 3.536365 4.708346 5.913229 6.171163 10 C 4.160583 3.472118 4.343305 5.547220 5.991989 11 C 3.748190 2.633140 3.171594 4.494619 5.218177 12 C 4.084521 2.953990 2.941460 4.058862 4.940970 13 O 3.612736 2.340285 1.356352 2.415519 3.663984 14 H 1.079544 2.131406 3.377152 3.864519 3.388840 15 H 3.865594 3.401620 2.139608 1.080804 2.159164 16 H 3.389165 3.875615 3.380676 2.139310 1.081819 17 H 5.241909 4.491982 5.237504 6.462934 6.994849 18 H 3.914035 3.475840 4.343430 5.362715 5.648833 19 H 4.308623 4.192839 5.463216 6.551350 6.611154 20 H 4.617777 3.419079 3.817667 5.192150 6.039406 21 H 2.146499 3.395181 3.857885 3.392454 2.149193 22 H 4.811724 4.229908 5.308740 6.597826 6.969284 23 H 3.559403 2.661265 2.593086 3.455162 4.188423 24 C 5.418831 4.246091 3.947356 4.937839 5.976653 25 C 6.059189 5.023732 4.487988 5.145220 6.166093 26 C 6.434007 5.166987 4.928127 6.035475 7.147583 27 C 7.407415 6.336552 5.716574 6.312911 7.393676 28 H 5.641090 4.782781 4.206256 4.631979 5.523209 29 C 7.719294 6.450850 6.065462 7.054857 8.229914 30 H 6.355079 5.068858 5.022270 6.266667 7.340014 31 C 8.154843 6.962955 6.410829 7.183422 8.347088 32 H 8.051096 7.068638 6.363109 6.769280 7.799005 33 H 8.523815 7.222245 6.884463 7.931613 9.130139 34 H 4.352811 3.196833 1.969516 2.520684 3.891166 35 Cl 6.059907 5.045117 3.734707 3.721660 5.026459 36 H 3.212398 2.119631 2.766344 4.074515 4.723596 37 O 9.447196 8.258500 7.641034 8.334572 9.518040 38 C 10.416861 9.161719 8.598400 9.396413 10.625896 39 H 11.360720 10.124903 9.503828 10.221164 11.449963 40 H 10.493103 9.253770 8.847942 9.754189 10.936882 41 H 10.309680 8.997668 8.379261 9.198254 10.486583 6 7 8 9 10 6 C 0.000000 7 C 3.818489 0.000000 8 O 4.151400 1.425101 0.000000 9 C 5.343889 2.336617 1.424753 0.000000 10 C 5.406051 2.434051 2.334365 1.520438 0.000000 11 C 4.919715 1.575684 2.397221 2.366944 1.551569 12 C 4.955723 2.595736 3.619140 3.659680 2.468313 13 O 4.131401 2.715013 4.124400 4.887672 4.325621 14 H 2.150455 2.747546 2.375499 3.532535 4.023513 15 H 3.399728 4.635359 5.792807 6.812639 6.321911 16 H 2.148913 5.380064 6.060197 7.224471 7.024726 17 H 6.468508 3.379512 3.295168 2.197597 1.087112 18 H 5.023136 2.870576 2.728915 2.158872 1.089733 19 H 5.619938 3.225757 2.042688 1.088022 2.194021 20 H 5.806722 2.168741 2.934315 2.738491 2.152660 21 H 1.081182 4.689330 4.770993 5.932969 6.118096 22 H 6.200735 2.830032 2.079810 1.095059 2.165777 23 H 4.235451 2.827942 3.772139 4.001731 2.878887 24 C 6.185200 3.856061 4.896714 4.750545 3.432876 25 C 6.570858 4.974388 6.026723 5.939529 4.546393 26 C 7.323406 4.450834 5.425849 5.094322 3.899887 27 C 7.887558 6.216107 7.276355 7.088655 5.666977 28 H 5.976094 5.024398 6.040251 6.087314 4.731268 29 C 8.526595 5.805642 6.789890 6.402843 5.170866 30 H 7.382506 4.091508 4.957586 4.560196 3.591719 31 C 8.785014 6.576964 7.617377 7.299863 5.939594 32 H 8.387723 7.102115 8.161973 8.010358 6.566421 33 H 9.397109 6.436235 7.360981 6.894859 5.777999 34 H 4.633391 3.697111 5.099400 5.806477 5.098466 35 Cl 6.060027 5.613817 7.003824 7.606029 6.700792 36 H 4.384429 1.094379 2.062045 2.949626 3.221630 37 O 10.026981 7.889891 8.931082 8.576785 7.211231 38 C 11.094493 8.620495 9.621947 9.181416 7.907626 39 H 11.977750 9.646323 10.661378 10.222892 8.918294 40 H 11.277045 8.567850 9.443878 8.855007 7.604260 41 H 10.994632 8.436043 9.500789 9.155043 7.982817 11 12 13 14 15 11 C 0.000000 12 C 1.462793 0.000000 13 O 2.877210 2.478677 0.000000 14 H 3.970376 4.567805 4.469493 0.000000 15 H 5.155610 4.513999 2.665462 4.945038 0.000000 16 H 6.267735 5.889441 4.547818 4.286742 2.483547 17 H 2.197705 2.906298 5.018314 5.100364 7.157651 18 H 2.190918 2.602429 4.548450 3.770687 6.161516 19 H 3.342766 4.496407 5.807290 3.638104 7.509320 20 H 1.086215 2.111261 3.211839 4.819112 5.753583 21 H 5.820612 5.910733 5.212388 2.478701 4.296357 22 H 2.759039 4.167460 5.285723 4.398357 7.444462 23 H 2.166526 1.083588 2.564959 4.131656 3.959131 24 C 2.550184 1.384152 3.128477 5.947695 5.135882 25 C 3.811931 2.418215 3.779752 6.690820 5.140496 26 C 3.054197 2.469318 3.892045 6.883252 6.194601 27 C 4.969984 3.671708 4.865309 8.047067 6.156107 28 H 4.079013 2.623851 3.788681 6.319996 4.625856 29 C 4.417961 3.709136 4.946557 8.211561 7.055729 30 H 2.756273 2.727956 4.004086 6.698723 6.535568 31 C 5.223606 4.181936 5.367333 8.736018 7.045519 32 H 5.921470 4.554339 5.604013 8.732167 6.505432 33 H 5.069943 4.586144 5.706898 8.969502 7.931631 34 H 3.671794 2.938493 1.004710 5.287249 2.352481 35 Cl 5.350872 4.294203 2.960258 7.050589 3.004355 36 H 2.148406 3.180535 2.696739 3.464844 4.806851 37 O 6.535499 5.500227 6.569496 10.046984 8.096813 38 C 7.244711 6.415170 7.430196 10.970279 9.173990 39 H 8.274895 7.379031 8.348450 11.940999 9.930327 40 H 7.114761 6.427819 7.714630 10.949571 9.644995 41 H 7.159186 6.420745 7.129212 10.894737 8.940277 16 17 18 19 20 16 H 0.000000 17 H 8.016916 0.000000 18 H 6.618362 1.772812 0.000000 19 H 7.618279 2.730446 2.438516 0.000000 20 H 7.089511 2.397673 3.048958 3.796743 0.000000 21 H 2.479553 7.185168 5.647308 6.034584 6.733000 22 H 8.040560 2.449824 3.056452 1.778493 2.690178 23 H 5.078989 3.495611 2.606691 4.678891 3.051889 24 C 6.838607 3.472016 3.625931 5.598963 2.718803 25 C 6.868057 4.586673 4.460036 6.687383 4.126627 26 C 8.045003 3.640156 4.395756 6.012383 2.683755 27 C 8.030240 5.519842 5.646434 7.847224 5.090001 28 H 6.137171 4.945598 4.418481 6.742770 4.628108 29 C 9.057191 4.772511 5.606516 7.288494 4.008790 30 H 8.305131 3.290476 4.323330 5.528353 2.045892 31 C 9.059329 5.607762 6.147878 8.123922 5.049525 32 H 8.320468 6.443354 6.424764 8.717987 6.121331 33 H 9.981146 5.269426 6.339314 7.792821 4.468292 34 H 4.607044 5.707717 5.241554 6.715463 3.963784 35 Cl 5.419111 7.161450 6.742924 8.497792 5.574618 36 H 5.778833 4.005563 3.851781 3.909592 2.226854 37 O 10.171210 6.806626 7.408096 9.386101 6.311715 38 C 11.327517 7.387538 8.255222 10.019789 6.824072 39 H 12.097758 8.391111 9.212343 11.042085 7.889622 40 H 11.703133 6.958799 7.995460 9.643512 6.643075 41 H 11.197178 7.529220 8.431011 10.064611 6.635477 21 22 23 24 25 21 H 0.000000 22 H 6.825884 0.000000 23 H 5.147465 4.721648 0.000000 24 C 7.160829 5.083810 2.102883 0.000000 25 C 7.506848 6.392653 2.565844 1.426712 0.000000 26 C 8.321257 5.129356 3.415242 1.422299 2.442763 27 C 8.827772 7.434925 3.925987 2.429336 1.362260 28 H 6.851555 6.698236 2.300751 2.164140 1.080373 29 C 9.533056 6.385108 4.532461 2.429621 2.802452 30 H 8.371019 4.399280 3.795798 2.171878 3.426156 31 C 9.768976 7.443093 4.739588 2.798560 2.397893 32 H 9.284970 8.421823 4.621180 3.420221 2.138046 33 H 10.412586 6.714314 5.490188 3.405572 3.879886 34 H 5.700484 6.212579 2.928741 3.228446 3.537880 35 Cl 7.055935 8.013053 4.199904 4.032695 3.690970 36 H 5.279739 3.073522 3.600601 4.234468 5.433254 37 O 11.007813 8.678822 6.017229 4.118164 3.565122 38 C 12.101184 9.119701 7.083650 5.048232 4.790534 39 H 12.976130 10.183688 7.979946 5.998805 5.574946 40 H 12.264361 8.730206 7.166927 5.108300 5.034087 41 H 12.033789 9.021167 7.156769 5.102849 5.016730 26 27 28 29 30 26 C 0.000000 27 C 2.801733 0.000000 28 H 3.418728 2.121613 0.000000 29 C 1.366365 2.452382 3.882580 0.000000 30 H 1.079125 3.880852 4.317815 2.111236 0.000000 31 C 2.401278 1.411318 3.382935 1.413755 3.377513 32 H 3.880758 1.079753 2.473669 3.418770 4.959811 33 H 2.120743 3.430350 4.959999 1.077525 2.425910 34 H 4.017299 4.474401 3.503767 4.854303 4.336718 35 Cl 4.728220 4.137546 3.609041 5.074516 5.341333 36 H 4.570864 6.573687 5.612741 5.876958 4.058581 37 O 3.632315 2.315045 4.434673 2.413368 4.516495 38 C 4.199117 3.660259 5.745079 2.833977 4.842619 39 H 5.243793 4.328324 6.449344 3.885956 5.921117 40 H 4.127461 4.034729 6.029780 2.819488 4.639212 41 H 4.132673 4.022680 6.003737 2.827985 4.647990 31 32 33 34 35 31 C 0.000000 32 H 2.148115 0.000000 33 H 2.170357 4.307853 0.000000 34 H 5.055345 5.092345 5.653905 0.000000 35 Cl 4.809016 4.409187 5.874518 1.958829 0.000000 36 H 6.770870 7.503952 6.381991 3.685702 5.619071 37 O 1.321827 2.513172 2.702673 6.161775 5.607391 38 C 2.394939 3.952213 2.533772 7.085356 6.611719 39 H 3.240487 4.375660 3.613528 7.929296 7.254540 40 H 2.720040 4.453771 2.327768 7.501101 7.275691 41 H 2.718457 4.435303 2.346881 6.775015 6.309505 36 37 38 39 40 36 H 0.000000 37 O 8.046809 0.000000 38 C 8.650373 1.439310 0.000000 39 H 9.691962 2.017074 1.083833 0.000000 40 H 8.626509 2.085581 1.088424 1.780195 0.000000 41 H 8.332452 2.084160 1.088547 1.780408 1.789332 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3940488 0.1591957 0.1220611 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1903.1868358639 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1903.0956882639 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53965 LenP2D= 109347. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.06D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000218 -0.000718 -0.002818 Rot= 1.000000 0.000230 0.000036 -0.000071 Ang= 0.03 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26498352. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 2531 2165. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 2958. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 2581 2319. Error on total polarization charges = 0.01952 SCF Done: E(RB3LYP) = -1383.68649961 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.64623449D+02 **** Warning!!: The smallest alpha delta epsilon is 0.99726720D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41754 -19.20555 -19.15238 -19.14310 -10.29168 Alpha occ. eigenvalues -- -10.25845 -10.24715 -10.24084 -10.23757 -10.22809 Alpha occ. eigenvalues -- -10.22415 -10.22025 -10.21821 -10.21282 -10.20917 Alpha occ. eigenvalues -- -10.20332 -10.19537 -10.18458 -10.17852 -10.17740 Alpha occ. eigenvalues -- -10.17355 -10.17153 -9.35035 -7.10669 -7.10595 Alpha occ. eigenvalues -- -7.10590 -1.11800 -1.06061 -1.05572 -0.90441 Alpha occ. eigenvalues -- -0.86178 -0.85117 -0.80151 -0.79566 -0.78903 Alpha occ. eigenvalues -- -0.75254 -0.74407 -0.72897 -0.70984 -0.68973 Alpha occ. eigenvalues -- -0.65629 -0.63953 -0.62863 -0.61107 -0.60841 Alpha occ. eigenvalues -- -0.57783 -0.56979 -0.54701 -0.54399 -0.52694 Alpha occ. eigenvalues -- -0.50958 -0.50241 -0.49731 -0.49332 -0.47886 Alpha occ. eigenvalues -- -0.47359 -0.46574 -0.45753 -0.44781 -0.44303 Alpha occ. eigenvalues -- -0.43428 -0.43311 -0.42287 -0.42017 -0.41510 Alpha occ. eigenvalues -- -0.40353 -0.39452 -0.38734 -0.37956 -0.37215 Alpha occ. eigenvalues -- -0.36776 -0.36216 -0.35676 -0.34714 -0.34243 Alpha occ. eigenvalues -- -0.33715 -0.30064 -0.28277 -0.27590 -0.25936 Alpha occ. eigenvalues -- -0.25608 -0.25048 -0.24947 -0.23198 Alpha virt. eigenvalues -- -0.13225 -0.04236 -0.01885 -0.00707 -0.00217 Alpha virt. eigenvalues -- 0.03044 0.04164 0.04513 0.05153 0.05808 Alpha virt. eigenvalues -- 0.06385 0.07228 0.07502 0.08635 0.08971 Alpha virt. eigenvalues -- 0.09225 0.09638 0.09801 0.10477 0.11005 Alpha virt. eigenvalues -- 0.11464 0.11872 0.12115 0.12348 0.12794 Alpha virt. eigenvalues -- 0.13581 0.13832 0.14318 0.14467 0.15281 Alpha virt. eigenvalues -- 0.15838 0.16573 0.17264 0.17699 0.18340 Alpha virt. eigenvalues -- 0.18877 0.19545 0.19580 0.19930 0.20457 Alpha virt. eigenvalues -- 0.21135 0.21381 0.21838 0.21948 0.22416 Alpha virt. eigenvalues -- 0.22941 0.23051 0.23798 0.24213 0.24601 Alpha virt. eigenvalues -- 0.25032 0.25418 0.25724 0.26949 0.27352 Alpha virt. eigenvalues -- 0.27849 0.28032 0.28806 0.29009 0.29963 Alpha virt. eigenvalues -- 0.30133 0.31030 0.31217 0.31768 0.32012 Alpha virt. eigenvalues -- 0.32487 0.33149 0.33495 0.33558 0.33813 Alpha virt. eigenvalues -- 0.34777 0.35240 0.35445 0.36043 0.36221 Alpha virt. eigenvalues -- 0.36894 0.37237 0.37337 0.37685 0.37878 Alpha virt. eigenvalues -- 0.38475 0.38821 0.39141 0.39607 0.39846 Alpha virt. eigenvalues -- 0.40341 0.40784 0.40914 0.41386 0.41827 Alpha virt. eigenvalues -- 0.42251 0.42286 0.42635 0.43127 0.43375 Alpha virt. eigenvalues -- 0.43542 0.43975 0.44295 0.44357 0.44812 Alpha virt. eigenvalues -- 0.45373 0.45783 0.45940 0.46391 0.46688 Alpha virt. eigenvalues -- 0.46817 0.47666 0.48489 0.48821 0.48994 Alpha virt. eigenvalues -- 0.49574 0.50002 0.50307 0.50555 0.50919 Alpha virt. eigenvalues -- 0.51612 0.51988 0.52290 0.53202 0.53412 Alpha virt. eigenvalues -- 0.54303 0.54436 0.56208 0.57255 0.58047 Alpha virt. eigenvalues -- 0.58495 0.58801 0.59424 0.59948 0.60682 Alpha virt. eigenvalues -- 0.61037 0.61434 0.61489 0.62219 0.63108 Alpha virt. eigenvalues -- 0.63530 0.63750 0.64871 0.65513 0.66088 Alpha virt. eigenvalues -- 0.66600 0.66706 0.67115 0.67566 0.68145 Alpha virt. eigenvalues -- 0.68419 0.69014 0.69797 0.70477 0.71493 Alpha virt. eigenvalues -- 0.71634 0.72238 0.72360 0.73464 0.74026 Alpha virt. eigenvalues -- 0.74399 0.75725 0.75942 0.76222 0.76916 Alpha virt. eigenvalues -- 0.77586 0.78479 0.78605 0.79163 0.79656 Alpha virt. eigenvalues -- 0.80745 0.81184 0.81974 0.82379 0.82854 Alpha virt. eigenvalues -- 0.83287 0.83995 0.84878 0.85029 0.85947 Alpha virt. eigenvalues -- 0.86403 0.87162 0.87904 0.88677 0.88895 Alpha virt. eigenvalues -- 0.89443 0.90812 0.91217 0.91683 0.92391 Alpha virt. eigenvalues -- 0.93047 0.93662 0.94027 0.94815 0.94843 Alpha virt. eigenvalues -- 0.95631 0.96388 0.96645 0.97161 0.97331 Alpha virt. eigenvalues -- 0.97920 0.98559 0.99273 0.99465 1.00482 Alpha virt. eigenvalues -- 1.00686 1.01690 1.01976 1.02371 1.02646 Alpha virt. eigenvalues -- 1.04341 1.04750 1.05060 1.05202 1.05536 Alpha virt. eigenvalues -- 1.06300 1.07041 1.07599 1.08459 1.09163 Alpha virt. eigenvalues -- 1.10279 1.10567 1.11873 1.12270 1.12919 Alpha virt. eigenvalues -- 1.13560 1.14011 1.15056 1.15219 1.16466 Alpha virt. eigenvalues -- 1.17181 1.17855 1.18216 1.18375 1.19397 Alpha virt. eigenvalues -- 1.20652 1.20998 1.21389 1.21802 1.22033 Alpha virt. eigenvalues -- 1.23288 1.23640 1.24087 1.24441 1.24781 Alpha virt. eigenvalues -- 1.26248 1.26845 1.27079 1.28642 1.29220 Alpha virt. eigenvalues -- 1.29902 1.30111 1.30597 1.31240 1.31769 Alpha virt. eigenvalues -- 1.32156 1.32992 1.33516 1.33725 1.34366 Alpha virt. eigenvalues -- 1.34888 1.35347 1.35945 1.36443 1.37278 Alpha virt. eigenvalues -- 1.37796 1.38122 1.38561 1.39485 1.39803 Alpha virt. eigenvalues -- 1.40154 1.40483 1.41540 1.41822 1.42305 Alpha virt. eigenvalues -- 1.43167 1.43620 1.45033 1.45511 1.45970 Alpha virt. eigenvalues -- 1.46768 1.47412 1.47752 1.48177 1.48631 Alpha virt. eigenvalues -- 1.48914 1.49581 1.50353 1.51116 1.52169 Alpha virt. eigenvalues -- 1.52556 1.53289 1.53489 1.54759 1.54891 Alpha virt. eigenvalues -- 1.55379 1.55954 1.57078 1.58074 1.58134 Alpha virt. eigenvalues -- 1.58656 1.59541 1.59738 1.61325 1.61957 Alpha virt. eigenvalues -- 1.62228 1.63888 1.64302 1.65361 1.65719 Alpha virt. eigenvalues -- 1.66569 1.66758 1.66880 1.68216 1.68289 Alpha virt. eigenvalues -- 1.70132 1.70638 1.72786 1.72885 1.73453 Alpha virt. eigenvalues -- 1.74461 1.75530 1.76541 1.77351 1.78438 Alpha virt. eigenvalues -- 1.79295 1.80704 1.81433 1.82175 1.83599 Alpha virt. eigenvalues -- 1.84151 1.84317 1.84786 1.86346 1.87184 Alpha virt. eigenvalues -- 1.88164 1.88329 1.89370 1.90289 1.90907 Alpha virt. eigenvalues -- 1.91197 1.91488 1.92697 1.94384 1.94919 Alpha virt. eigenvalues -- 1.95458 1.97077 1.97568 1.98108 1.99052 Alpha virt. eigenvalues -- 1.99509 2.00355 2.02396 2.03104 2.03730 Alpha virt. eigenvalues -- 2.04783 2.05954 2.06379 2.06789 2.07730 Alpha virt. eigenvalues -- 2.10225 2.10674 2.12070 2.12907 2.13844 Alpha virt. eigenvalues -- 2.14852 2.15189 2.16425 2.16710 2.16914 Alpha virt. eigenvalues -- 2.17281 2.17880 2.18380 2.18654 2.19372 Alpha virt. eigenvalues -- 2.19839 2.20470 2.21928 2.23699 2.24256 Alpha virt. eigenvalues -- 2.25221 2.25723 2.26197 2.27594 2.28364 Alpha virt. eigenvalues -- 2.28781 2.29906 2.30655 2.32003 2.32651 Alpha virt. eigenvalues -- 2.33757 2.34480 2.34945 2.36722 2.37197 Alpha virt. eigenvalues -- 2.38014 2.39370 2.40412 2.40931 2.41640 Alpha virt. eigenvalues -- 2.43002 2.45180 2.45997 2.48213 2.49099 Alpha virt. eigenvalues -- 2.49918 2.51132 2.52119 2.53520 2.54440 Alpha virt. eigenvalues -- 2.54806 2.56461 2.57720 2.58971 2.59355 Alpha virt. eigenvalues -- 2.60335 2.62488 2.63519 2.63811 2.65167 Alpha virt. eigenvalues -- 2.65812 2.66446 2.67033 2.67710 2.68413 Alpha virt. eigenvalues -- 2.69198 2.70208 2.70735 2.71724 2.72185 Alpha virt. eigenvalues -- 2.72903 2.73716 2.74046 2.75111 2.75248 Alpha virt. eigenvalues -- 2.75823 2.76241 2.76692 2.76918 2.77966 Alpha virt. eigenvalues -- 2.78527 2.78853 2.80252 2.80602 2.81895 Alpha virt. eigenvalues -- 2.82092 2.82798 2.83084 2.83698 2.84276 Alpha virt. eigenvalues -- 2.85138 2.85416 2.86112 2.86279 2.86727 Alpha virt. eigenvalues -- 2.87670 2.88214 2.89137 2.89772 2.90682 Alpha virt. eigenvalues -- 2.91661 2.91938 2.92843 2.93620 2.93988 Alpha virt. eigenvalues -- 2.95469 2.95838 2.96215 2.96766 2.97686 Alpha virt. eigenvalues -- 2.97961 2.98382 2.99422 2.99804 3.00714 Alpha virt. eigenvalues -- 3.00922 3.01385 3.02145 3.02533 3.03150 Alpha virt. eigenvalues -- 3.03332 3.03776 3.03971 3.04463 3.05294 Alpha virt. eigenvalues -- 3.05900 3.06481 3.07159 3.07323 3.07942 Alpha virt. eigenvalues -- 3.08364 3.08925 3.10050 3.11235 3.11922 Alpha virt. eigenvalues -- 3.12167 3.13053 3.13153 3.13407 3.14172 Alpha virt. eigenvalues -- 3.14544 3.15086 3.15829 3.16330 3.17108 Alpha virt. eigenvalues -- 3.17548 3.18397 3.18630 3.19807 3.19938 Alpha virt. eigenvalues -- 3.20887 3.21166 3.21682 3.22069 3.22537 Alpha virt. eigenvalues -- 3.23818 3.24282 3.25106 3.25913 3.26533 Alpha virt. eigenvalues -- 3.26963 3.27061 3.27421 3.28362 3.28656 Alpha virt. eigenvalues -- 3.29273 3.29984 3.30548 3.31091 3.31739 Alpha virt. eigenvalues -- 3.32055 3.33398 3.33832 3.34462 3.34693 Alpha virt. eigenvalues -- 3.35394 3.36201 3.36917 3.37775 3.38037 Alpha virt. eigenvalues -- 3.38994 3.39191 3.39567 3.40495 3.41837 Alpha virt. eigenvalues -- 3.42273 3.42300 3.43744 3.44453 3.44638 Alpha virt. eigenvalues -- 3.44973 3.45753 3.46319 3.46585 3.47191 Alpha virt. eigenvalues -- 3.47942 3.48948 3.49550 3.49650 3.50085 Alpha virt. eigenvalues -- 3.51115 3.51287 3.51867 3.52926 3.53253 Alpha virt. eigenvalues -- 3.54184 3.54989 3.55840 3.56156 3.57176 Alpha virt. eigenvalues -- 3.58016 3.58528 3.59275 3.60333 3.60541 Alpha virt. eigenvalues -- 3.61694 3.62309 3.62826 3.63570 3.64485 Alpha virt. eigenvalues -- 3.64940 3.66325 3.67014 3.67151 3.67941 Alpha virt. eigenvalues -- 3.69191 3.69629 3.70327 3.71046 3.71690 Alpha virt. eigenvalues -- 3.72226 3.73281 3.73854 3.74186 3.74833 Alpha virt. eigenvalues -- 3.76044 3.76277 3.77101 3.77668 3.78808 Alpha virt. eigenvalues -- 3.79086 3.80209 3.80451 3.80599 3.81008 Alpha virt. eigenvalues -- 3.81541 3.83225 3.83542 3.84133 3.84459 Alpha virt. eigenvalues -- 3.84950 3.85445 3.85869 3.87235 3.87869 Alpha virt. eigenvalues -- 3.88166 3.88375 3.89210 3.89708 3.90821 Alpha virt. eigenvalues -- 3.91218 3.91815 3.93072 3.93501 3.94717 Alpha virt. eigenvalues -- 3.94954 3.96053 3.96256 3.97334 3.97959 Alpha virt. eigenvalues -- 3.98219 3.98845 3.99447 4.01185 4.02670 Alpha virt. eigenvalues -- 4.03198 4.03699 4.04344 4.04546 4.05271 Alpha virt. eigenvalues -- 4.06148 4.06903 4.07573 4.08036 4.09185 Alpha virt. eigenvalues -- 4.09666 4.10176 4.10682 4.11600 4.11768 Alpha virt. eigenvalues -- 4.12771 4.13680 4.15145 4.15740 4.16056 Alpha virt. eigenvalues -- 4.16623 4.17306 4.18722 4.19314 4.19818 Alpha virt. eigenvalues -- 4.20342 4.21172 4.21342 4.22082 4.23017 Alpha virt. eigenvalues -- 4.23536 4.23771 4.23910 4.24746 4.25746 Alpha virt. eigenvalues -- 4.26152 4.26508 4.27116 4.28360 4.28570 Alpha virt. eigenvalues -- 4.28980 4.30491 4.30761 4.31349 4.32492 Alpha virt. eigenvalues -- 4.33202 4.34617 4.34987 4.35939 4.36760 Alpha virt. eigenvalues -- 4.37575 4.38099 4.38993 4.40786 4.42079 Alpha virt. eigenvalues -- 4.42664 4.43731 4.44888 4.45481 4.47478 Alpha virt. eigenvalues -- 4.49070 4.49934 4.50329 4.50902 4.51711 Alpha virt. eigenvalues -- 4.52272 4.52531 4.53288 4.53649 4.55487 Alpha virt. eigenvalues -- 4.56868 4.57284 4.59424 4.59563 4.61796 Alpha virt. eigenvalues -- 4.62579 4.63747 4.65129 4.65849 4.66924 Alpha virt. eigenvalues -- 4.68197 4.68441 4.69010 4.70049 4.70880 Alpha virt. eigenvalues -- 4.71204 4.71541 4.72094 4.72980 4.73552 Alpha virt. eigenvalues -- 4.74041 4.75710 4.76882 4.77076 4.77617 Alpha virt. eigenvalues -- 4.80210 4.80829 4.81787 4.82386 4.84353 Alpha virt. eigenvalues -- 4.86507 4.86753 4.88642 4.90151 4.90695 Alpha virt. eigenvalues -- 4.91897 4.93380 4.94451 4.95204 4.96006 Alpha virt. eigenvalues -- 4.96026 4.97540 4.98116 4.99750 5.00360 Alpha virt. eigenvalues -- 5.01539 5.02409 5.02963 5.04643 5.05727 Alpha virt. eigenvalues -- 5.07681 5.11165 5.11355 5.12686 5.13168 Alpha virt. eigenvalues -- 5.14163 5.14600 5.16707 5.17687 5.18940 Alpha virt. eigenvalues -- 5.19686 5.20582 5.22716 5.23672 5.24983 Alpha virt. eigenvalues -- 5.25747 5.26634 5.26720 5.29314 5.30263 Alpha virt. eigenvalues -- 5.30976 5.31312 5.32803 5.33249 5.34828 Alpha virt. eigenvalues -- 5.36023 5.37320 5.38203 5.38540 5.40520 Alpha virt. eigenvalues -- 5.42014 5.43074 5.44431 5.46046 5.47795 Alpha virt. eigenvalues -- 5.50560 5.51169 5.52775 5.54037 5.54268 Alpha virt. eigenvalues -- 5.55037 5.56357 5.57477 5.59375 5.60813 Alpha virt. eigenvalues -- 5.62461 5.63609 5.64681 5.67195 5.68078 Alpha virt. eigenvalues -- 5.69755 5.70471 5.73439 5.75239 5.76014 Alpha virt. eigenvalues -- 5.78955 5.80494 5.84745 5.86796 5.89143 Alpha virt. eigenvalues -- 5.92204 5.94194 5.97198 6.01538 6.04849 Alpha virt. eigenvalues -- 6.05828 6.09473 6.10039 6.19565 6.24489 Alpha virt. eigenvalues -- 6.25806 6.31610 6.35826 6.41127 6.43167 Alpha virt. eigenvalues -- 6.49415 6.58410 6.66738 6.69931 6.78828 Alpha virt. eigenvalues -- 6.81541 6.84196 6.85274 6.89796 6.90761 Alpha virt. eigenvalues -- 6.91259 6.93634 7.08385 7.16580 7.28508 Alpha virt. eigenvalues -- 7.31231 7.42123 7.47320 7.48051 7.58059 Alpha virt. eigenvalues -- 8.13317 8.13346 8.16939 8.19707 8.27320 Alpha virt. eigenvalues -- 10.78266 10.82441 10.97660 22.63277 22.79792 Alpha virt. eigenvalues -- 22.99366 23.06670 23.11233 23.13593 23.15345 Alpha virt. eigenvalues -- 23.20842 23.22341 23.25817 23.27892 23.29323 Alpha virt. eigenvalues -- 23.34869 23.40799 23.49940 23.55614 24.02116 Alpha virt. eigenvalues -- 24.05882 24.83915 44.24945 44.31459 44.44983 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.360788 0.041822 0.234768 -0.269868 0.143612 0.299557 2 C 0.041822 6.321883 -0.364249 0.326763 -0.283088 0.152207 3 C 0.234768 -0.364249 5.795297 -0.015478 0.291018 -0.270290 4 C -0.269868 0.326763 -0.015478 5.525728 0.120983 0.174275 5 C 0.143612 -0.283088 0.291018 0.120983 5.258203 0.275628 6 C 0.299557 0.152207 -0.270290 0.174275 0.275628 5.162374 7 C -0.075721 0.221451 -0.041536 -0.003366 -0.002020 0.004319 8 O 0.037470 -0.138441 0.004359 -0.000427 0.000545 0.000858 9 C -0.004225 0.008680 0.000922 0.000141 -0.000064 0.000080 10 C 0.000685 -0.006712 0.003777 -0.000344 0.000142 -0.000288 11 C 0.028046 0.057919 -0.086360 0.012376 -0.003324 0.002410 12 C -0.008210 -0.040248 -0.007218 -0.004886 0.001532 -0.000801 13 O 0.005347 -0.160921 0.371557 -0.079008 0.011526 -0.002022 14 H 0.437545 -0.063838 0.017634 -0.007603 0.013920 -0.037569 15 H -0.012734 0.042410 -0.112118 0.455584 -0.076745 0.024533 16 H 0.009167 -0.004058 0.011362 -0.037006 0.427140 -0.037619 17 H -0.000156 0.000019 -0.000009 -0.000006 -0.000000 0.000004 18 H 0.002082 -0.003334 0.000914 -0.000102 0.000016 0.000053 19 H -0.001256 0.003591 -0.000072 0.000013 -0.000011 -0.000081 20 H -0.000478 0.005167 -0.000398 0.000100 -0.000016 0.000034 21 H -0.044856 0.012877 -0.004725 0.012229 -0.040549 0.434545 22 H 0.000939 -0.003087 0.000327 -0.000022 0.000005 0.000020 23 H -0.002734 0.006660 -0.002741 0.005117 -0.000963 0.000888 24 C 0.002206 -0.026725 0.021420 -0.004417 0.001352 -0.000762 25 C -0.000101 0.002506 -0.001087 0.000605 -0.000138 0.000055 26 C -0.000141 -0.003069 0.004419 0.000250 0.000006 -0.000006 27 C 0.000038 -0.000889 0.000210 -0.000288 0.000063 -0.000016 28 H -0.000120 0.000227 0.000097 0.001125 -0.000140 0.000038 29 C 0.000009 -0.000108 -0.000196 -0.000042 0.000003 -0.000001 30 H -0.000002 -0.000185 0.000226 0.000003 0.000001 -0.000000 31 C -0.000003 0.000064 0.000098 0.000025 -0.000003 0.000001 32 H 0.000000 -0.000003 -0.000001 -0.000003 0.000000 -0.000000 33 H 0.000000 0.000001 -0.000003 -0.000000 0.000000 -0.000000 34 H 0.001153 0.009657 -0.028501 -0.014130 0.004041 -0.000780 35 Cl -0.000553 0.000682 -0.005780 -0.005882 -0.005895 0.000634 36 H 0.005046 -0.072903 0.008273 0.000573 -0.000284 0.000765 37 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 40 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 41 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.075721 0.037470 -0.004225 0.000685 0.028046 -0.008210 2 C 0.221451 -0.138441 0.008680 -0.006712 0.057919 -0.040248 3 C -0.041536 0.004359 0.000922 0.003777 -0.086360 -0.007218 4 C -0.003366 -0.000427 0.000141 -0.000344 0.012376 -0.004886 5 C -0.002020 0.000545 -0.000064 0.000142 -0.003324 0.001532 6 C 0.004319 0.000858 0.000080 -0.000288 0.002410 -0.000801 7 C 4.867458 0.327796 -0.035751 -0.027119 0.197601 0.000509 8 O 0.327796 8.041717 0.287338 -0.064364 -0.097612 0.022864 9 C -0.035751 0.287338 4.707664 0.294258 -0.074496 0.009001 10 C -0.027119 -0.064364 0.294258 4.989879 0.296207 -0.030813 11 C 0.197601 -0.097612 -0.074496 0.296207 5.306562 0.062659 12 C 0.000509 0.022864 0.009001 -0.030813 0.062659 5.477229 13 O 0.004928 -0.000109 0.000375 0.001391 0.027839 -0.017518 14 H -0.015494 0.028083 -0.001195 -0.000107 0.002146 -0.000127 15 H -0.001362 0.000009 -0.000001 -0.000015 0.000831 0.000528 16 H 0.000243 0.000001 0.000000 0.000001 -0.000021 -0.000006 17 H 0.010203 0.004874 -0.019796 0.409259 -0.032207 -0.000449 18 H -0.005359 0.007171 -0.029328 0.413831 -0.046854 0.011796 19 H 0.009431 -0.040600 0.404397 -0.014619 0.006521 -0.001009 20 H -0.025066 0.002839 -0.000040 -0.032888 0.432998 -0.017369 21 H -0.000346 -0.000153 0.000006 -0.000011 -0.000009 0.000013 22 H -0.016310 -0.036830 0.421605 -0.058221 -0.003136 0.003824 23 H -0.009288 0.001002 0.000345 -0.003410 -0.033684 0.404884 24 C 0.016200 -0.000896 0.001194 0.008651 -0.023132 0.173956 25 C -0.001491 0.000045 -0.000027 0.000793 0.009685 -0.016676 26 C -0.000839 0.000148 0.000236 -0.003261 -0.025178 -0.099674 27 C 0.000374 0.000000 -0.000001 0.000240 -0.003384 -0.030414 28 H 0.000047 0.000001 0.000009 0.000002 0.000538 -0.003031 29 C 0.000016 0.000000 -0.000023 0.000300 -0.000980 0.014863 30 H -0.000292 0.000016 0.000148 -0.000995 -0.000677 -0.001770 31 C -0.000056 0.000000 -0.000001 0.000054 -0.000371 -0.002845 32 H 0.000000 -0.000000 0.000000 -0.000002 0.000023 -0.000508 33 H 0.000002 -0.000000 0.000000 -0.000004 0.000126 -0.000614 34 H -0.004377 -0.000003 -0.000026 0.000035 -0.001373 0.002708 35 Cl 0.001093 -0.000000 0.000003 -0.000000 -0.000151 -0.014223 36 H 0.407655 -0.029639 0.000521 0.006512 -0.048089 0.005445 37 O 0.000000 0.000000 0.000000 -0.000000 -0.000004 0.000092 38 C -0.000000 0.000000 0.000000 -0.000000 0.000001 0.000073 39 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000001 40 H -0.000000 0.000000 -0.000000 0.000000 -0.000001 0.000007 41 H -0.000000 -0.000000 0.000000 -0.000000 0.000002 -0.000009 13 14 15 16 17 18 1 C 0.005347 0.437545 -0.012734 0.009167 -0.000156 0.002082 2 C -0.160921 -0.063838 0.042410 -0.004058 0.000019 -0.003334 3 C 0.371557 0.017634 -0.112118 0.011362 -0.000009 0.000914 4 C -0.079008 -0.007603 0.455584 -0.037006 -0.000006 -0.000102 5 C 0.011526 0.013920 -0.076745 0.427140 -0.000000 0.000016 6 C -0.002022 -0.037569 0.024533 -0.037619 0.000004 0.000053 7 C 0.004928 -0.015494 -0.001362 0.000243 0.010203 -0.005359 8 O -0.000109 0.028083 0.000009 0.000001 0.004874 0.007171 9 C 0.000375 -0.001195 -0.000001 0.000000 -0.019796 -0.029328 10 C 0.001391 -0.000107 -0.000015 0.000001 0.409259 0.413831 11 C 0.027839 0.002146 0.000831 -0.000021 -0.032207 -0.046854 12 C -0.017518 -0.000127 0.000528 -0.000006 -0.000449 0.011796 13 O 7.966496 -0.000117 -0.004302 -0.000185 -0.000038 -0.000040 14 H -0.000117 0.484782 -0.000063 -0.000247 -0.000014 0.000531 15 H -0.004302 -0.000063 0.542834 -0.008031 -0.000000 0.000001 16 H -0.000185 -0.000247 -0.008031 0.494728 -0.000000 -0.000000 17 H -0.000038 -0.000014 -0.000000 -0.000000 0.545578 -0.018143 18 H -0.000040 0.000531 0.000001 -0.000000 -0.018143 0.562741 19 H 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-0.014619 -0.032888 -0.000011 -0.058221 -0.003410 0.008651 11 C 0.006521 0.432998 -0.000009 -0.003136 -0.033684 -0.023132 12 C -0.001009 -0.017369 0.000013 0.003824 0.404884 0.173956 13 O 0.000007 -0.000870 0.000013 -0.000024 -0.013741 0.007988 14 H -0.001232 -0.000044 -0.004202 0.000534 -0.000049 0.000064 15 H 0.000000 0.000002 0.000006 0.000000 0.000129 -0.001583 16 H -0.000000 -0.000000 -0.003931 0.000000 0.000002 0.000015 17 H 0.001316 -0.006877 0.000000 -0.003154 0.000174 0.001349 18 H -0.012168 0.005161 -0.000003 0.008722 0.001503 -0.003388 19 H 0.595958 -0.000253 0.000003 -0.048010 -0.000062 0.000037 20 H -0.000253 0.565079 -0.000000 0.002870 0.002778 -0.013048 21 H 0.000003 -0.000000 0.494426 -0.000000 -0.000000 -0.000004 22 H -0.048010 0.002870 -0.000000 0.638488 0.000104 -0.000486 23 H -0.000062 0.002778 -0.000000 0.000104 0.475925 -0.022770 24 C 0.000037 -0.013048 -0.000004 -0.000486 -0.022770 5.381520 25 C -0.000006 0.000535 0.000000 0.000021 -0.005368 0.218025 26 C -0.000010 -0.000459 -0.000000 0.000132 0.013609 0.270245 27 C 0.000000 -0.000124 -0.000000 -0.000001 -0.001255 0.073279 28 H -0.000000 0.000032 0.000000 0.000000 0.004100 -0.041308 29 C -0.000001 0.001297 -0.000000 0.000021 -0.001206 0.054490 30 H -0.000012 0.002268 -0.000000 0.000146 0.000218 -0.019182 31 C -0.000000 0.000001 0.000000 0.000001 0.000599 -0.120535 32 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000073 0.012460 33 H 0.000000 0.000008 -0.000000 -0.000001 0.000000 0.007967 34 H -0.000000 -0.000227 -0.000008 0.000001 -0.000338 -0.000309 35 Cl 0.000000 0.000003 0.000002 -0.000000 -0.000643 0.022804 36 H -0.001516 -0.007769 0.000010 0.006191 0.000694 -0.000095 37 O -0.000000 0.000000 0.000000 -0.000000 0.000001 -0.001936 38 C -0.000000 0.000001 0.000000 0.000000 0.000000 0.000862 39 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000074 40 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000415 41 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000087 25 26 27 28 29 30 1 C -0.000101 -0.000141 0.000038 -0.000120 0.000009 -0.000002 2 C 0.002506 -0.003069 -0.000889 0.000227 -0.000108 -0.000185 3 C -0.001087 0.004419 0.000210 0.000097 -0.000196 0.000226 4 C 0.000605 0.000250 -0.000288 0.001125 -0.000042 0.000003 5 C -0.000138 0.000006 0.000063 -0.000140 0.000003 0.000001 6 C 0.000055 -0.000006 -0.000016 0.000038 -0.000001 -0.000000 7 C -0.001491 -0.000839 0.000374 0.000047 0.000016 -0.000292 8 O 0.000045 0.000148 0.000000 0.000001 0.000000 0.000016 9 C -0.000027 0.000236 -0.000001 0.000009 -0.000023 0.000148 10 C 0.000793 -0.003261 0.000240 0.000002 0.000300 -0.000995 11 C 0.009685 -0.025178 -0.003384 0.000538 -0.000980 -0.000677 12 C -0.016676 -0.099674 -0.030414 -0.003031 0.014863 -0.001770 13 O 0.001368 0.000088 0.000634 -0.000729 0.000142 -0.000106 14 H -0.000001 0.000001 0.000000 -0.000001 0.000000 0.000000 15 H 0.000553 -0.000044 -0.000192 0.000112 -0.000006 -0.000001 16 H -0.000003 0.000000 0.000000 -0.000001 0.000000 0.000000 17 H 0.000246 0.000152 -0.000002 0.000000 -0.000118 0.000360 18 H 0.000159 0.000859 -0.000048 0.000020 0.000032 0.000055 19 H -0.000006 -0.000010 0.000000 -0.000000 -0.000001 -0.000012 20 H 0.000535 -0.000459 -0.000124 0.000032 0.001297 0.002268 21 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000021 0.000132 -0.000001 0.000000 0.000021 0.000146 23 H -0.005368 0.013609 -0.001255 0.004100 -0.001206 0.000218 24 C 0.218025 0.270245 0.073279 -0.041308 0.054490 -0.019182 25 C 5.204709 0.015531 0.305589 0.425759 -0.096784 0.001384 26 C 0.015531 5.313547 -0.102251 0.009051 0.225867 0.407764 27 C 0.305589 -0.102251 5.173604 -0.031798 0.092857 0.001891 28 H 0.425759 0.009051 -0.031798 0.483172 -0.004133 -0.000271 29 C -0.096784 0.225867 0.092857 -0.004133 5.334098 -0.011068 30 H 0.001384 0.407764 0.001891 -0.000271 -0.011068 0.461929 31 C 0.068196 0.145539 0.286255 0.012161 0.174407 0.000982 32 H -0.031723 -0.006063 0.435757 -0.006572 0.016567 0.000058 33 H -0.000065 -0.025031 0.003446 0.000025 0.432814 -0.002587 34 H 0.000530 0.000839 0.000356 -0.000534 -0.000186 0.000126 35 Cl -0.037703 0.005078 0.031142 0.006222 0.000449 0.000108 36 H 0.000127 0.000722 -0.000016 0.000003 0.000009 0.000197 37 O 0.001857 0.013251 -0.050708 -0.000134 -0.082036 -0.000075 38 C -0.000302 -0.005710 0.001745 0.000022 -0.007411 -0.000094 39 H 0.000105 0.000506 -0.001066 0.000000 -0.000940 0.000002 40 H -0.000481 -0.002597 0.002884 -0.000003 0.004773 -0.000030 41 H -0.000004 -0.001399 0.001236 -0.000001 0.003545 0.000009 31 32 33 34 35 36 1 C -0.000003 0.000000 0.000000 0.001153 -0.000553 0.005046 2 C 0.000064 -0.000003 0.000001 0.009657 0.000682 -0.072903 3 C 0.000098 -0.000001 -0.000003 -0.028501 -0.005780 0.008273 4 C 0.000025 -0.000003 -0.000000 -0.014130 -0.005882 0.000573 5 C -0.000003 0.000000 0.000000 0.004041 -0.005895 -0.000284 6 C 0.000001 -0.000000 -0.000000 -0.000780 0.000634 0.000765 7 C -0.000056 0.000000 0.000002 -0.004377 0.001093 0.407655 8 O 0.000000 -0.000000 -0.000000 -0.000003 -0.000000 -0.029639 9 C -0.000001 0.000000 0.000000 -0.000026 0.000003 0.000521 10 C 0.000054 -0.000002 -0.000004 0.000035 -0.000000 0.006512 11 C -0.000371 0.000023 0.000126 -0.001373 -0.000151 -0.048089 12 C -0.002845 -0.000508 -0.000614 0.002708 -0.014223 0.005445 13 O 0.000075 0.000000 -0.000002 0.314697 -0.054808 0.004199 14 H -0.000000 0.000000 0.000000 0.000040 -0.000002 0.001803 15 H 0.000015 -0.000003 -0.000000 0.000277 0.041008 0.000081 16 H -0.000000 0.000000 0.000000 -0.000023 -0.000183 -0.000000 17 H -0.000012 0.000000 0.000002 0.000001 -0.000000 -0.000195 18 H 0.000018 -0.000001 -0.000001 0.000001 -0.000000 0.000578 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.001516 20 H 0.000001 -0.000000 0.000008 -0.000227 0.000003 -0.007769 21 H 0.000000 -0.000000 -0.000000 -0.000008 0.000002 0.000010 22 H 0.000001 -0.000000 -0.000001 0.000001 -0.000000 0.006191 23 H 0.000599 -0.000073 0.000000 -0.000338 -0.000643 0.000694 24 C -0.120535 0.012460 0.007967 -0.000309 0.022804 -0.000095 25 C 0.068196 -0.031723 -0.000065 0.000530 -0.037703 0.000127 26 C 0.145539 -0.006063 -0.025031 0.000839 0.005078 0.000722 27 C 0.286255 0.435757 0.003446 0.000356 0.031142 -0.000016 28 H 0.012161 -0.006572 0.000025 -0.000534 0.006222 0.000003 29 C 0.174407 0.016567 0.432814 -0.000186 0.000449 0.000009 30 H 0.000982 0.000058 -0.002587 0.000126 0.000108 0.000197 31 C 4.902374 -0.067964 -0.038347 -0.000001 -0.006467 0.000008 32 H -0.067964 0.485283 -0.000014 0.000008 0.000763 -0.000000 33 H -0.038347 -0.000014 0.470925 -0.000003 0.000008 -0.000001 34 H -0.000001 0.000008 -0.000003 0.392369 0.090170 0.000156 35 Cl -0.006467 0.000763 0.000008 0.090170 17.752658 0.000005 36 H 0.000008 -0.000000 -0.000001 0.000156 0.000005 0.602504 37 O 0.404012 0.010519 -0.007820 -0.000000 -0.000021 0.000000 38 C -0.056645 -0.000432 0.003535 -0.000000 -0.000019 0.000000 39 H 0.003217 -0.000214 -0.000505 -0.000000 0.000000 0.000000 40 H -0.008643 0.000169 0.001632 0.000000 0.000001 0.000000 41 H -0.007104 0.000120 0.000967 -0.000000 0.000000 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000001 -0.000000 -0.000001 0.000002 12 C 0.000092 0.000073 -0.000001 0.000007 -0.000009 13 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H 0.000000 0.000001 0.000000 -0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.001936 0.000862 -0.000074 0.000415 0.000087 25 C 0.001857 -0.000302 0.000105 -0.000481 -0.000004 26 C 0.013251 -0.005710 0.000506 -0.002597 -0.001399 27 C -0.050708 0.001745 -0.001066 0.002884 0.001236 28 H -0.000134 0.000022 0.000000 -0.000003 -0.000001 29 C -0.082036 -0.007411 -0.000940 0.004773 0.003545 30 H -0.000075 -0.000094 0.000002 -0.000030 0.000009 31 C 0.404012 -0.056645 0.003217 -0.008643 -0.007104 32 H 0.010519 -0.000432 -0.000214 0.000169 0.000120 33 H -0.007820 0.003535 -0.000505 0.001632 0.000967 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000021 -0.000019 0.000000 0.000001 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.816056 0.231250 -0.027237 -0.036837 -0.036451 38 C 0.231250 4.763694 0.404170 0.408864 0.410180 39 H -0.027237 0.404170 0.517822 -0.018913 -0.018593 40 H -0.036837 0.408864 -0.018913 0.541997 -0.032177 41 H -0.036451 0.410180 -0.018593 -0.032177 0.539160 Mulliken charges: 1 1 C -0.189123 2 C -0.042730 3 C 0.174084 4 C -0.193010 5 C -0.136496 6 C -0.183040 7 C 0.196471 8 O -0.358062 9 C 0.028050 10 C -0.182845 11 C 0.036551 12 C 0.106437 13 O -0.384128 14 H 0.144820 15 H 0.108289 16 H 0.148655 17 H 0.107638 18 H 0.102519 19 H 0.099643 20 H 0.084755 21 H 0.144668 22 H 0.085329 23 H 0.179595 24 C 0.004066 25 C -0.066424 26 C -0.152105 27 C -0.189147 28 H 0.146012 29 C -0.151322 30 H 0.159457 31 C 0.310895 32 H 0.151848 33 H 0.153540 34 H 0.233654 35 Cl -0.820500 36 H 0.108429 37 O -0.233778 38 C -0.153785 39 H 0.141720 40 H 0.138940 41 H 0.140432 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.044303 2 C -0.042730 3 C 0.174084 4 C -0.084721 5 C 0.012159 6 C -0.038372 7 C 0.304899 8 O -0.358062 9 C 0.213021 10 C 0.027312 11 C 0.121307 12 C 0.286032 13 O -0.150475 24 C 0.004066 25 C 0.079588 26 C 0.007352 27 C -0.037299 29 C 0.002217 31 C 0.310895 35 Cl -0.820500 37 O -0.233778 38 C 0.267307 Electronic spatial extent (au): = 8735.4630 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.5502 Y= 16.2412 Z= 3.0367 Tot= 18.1660 Quadrupole moment (field-independent basis, Debye-Ang): XX= -95.4129 YY= -173.3000 ZZ= -135.0373 XY= -14.6144 XZ= 10.1636 YZ= -14.2902 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 39.1705 YY= -38.7166 ZZ= -0.4539 XY= -14.6144 XZ= 10.1636 YZ= -14.2902 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -354.7337 YYY= 393.1648 ZZZ= 24.3157 XYY= 47.8744 XXY= 76.9744 XXZ= -7.9846 XZZ= -25.2449 YZZ= 71.1372 YYZ= 49.6369 XYZ= 17.0571 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6038.9843 YYYY= -3845.3421 ZZZZ= -583.2825 XXXY= -161.3608 XXXZ= 400.6450 YYYX= -173.2872 YYYZ= -146.2028 ZZZX= -24.7314 ZZZY= -24.5273 XXYY= -1848.9194 XXZZ= -1388.8440 YYZZ= -663.0404 XXYZ= -50.7000 YYXZ= 2.8937 ZZXY= 13.3639 N-N= 1.903095688264D+03 E-N=-7.051802625364D+03 KE= 1.378342023211D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 591.866 27.660 366.182 24.495 -31.544 286.375 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53965 LenP2D= 109347. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037600 0.000023849 0.000011103 2 6 -0.000004418 0.000004569 -0.000015646 3 6 0.000001403 -0.000013636 -0.000000544 4 6 0.000004278 0.000018076 0.000037701 5 6 -0.000025730 0.000037158 0.000062116 6 6 -0.000035248 0.000058686 0.000052741 7 6 -0.000018097 -0.000007131 -0.000069037 8 8 -0.000109202 0.000019548 -0.000123054 9 6 0.000047810 -0.000003802 -0.000045889 10 6 0.000069170 -0.000035538 0.000033604 11 6 0.000004098 0.000027685 -0.000003314 12 6 0.000000058 0.000000524 -0.000009108 13 8 0.000022021 -0.000034462 -0.000025540 14 1 -0.000046040 0.000039533 0.000000581 15 1 0.000012631 0.000003004 0.000045850 16 1 -0.000023183 0.000059891 0.000096396 17 1 0.000128263 -0.000056886 0.000098588 18 1 0.000109032 -0.000058243 -0.000060708 19 1 0.000057882 -0.000063935 -0.000074331 20 1 0.000002639 0.000046761 0.000042912 21 1 -0.000055263 0.000071723 0.000074688 22 1 -0.000002418 -0.000005253 0.000061445 23 1 -0.000005436 -0.000013509 -0.000037245 24 6 -0.000010451 0.000002399 -0.000010996 25 6 0.000009709 -0.000022352 -0.000039111 26 6 -0.000005766 0.000029543 0.000015189 27 6 0.000000347 -0.000033128 -0.000039887 28 1 0.000007253 -0.000041128 -0.000062228 29 6 -0.000016796 0.000020364 0.000017915 30 1 -0.000021337 0.000048711 0.000040697 31 6 0.000004265 -0.000007151 -0.000013275 32 1 0.000016002 -0.000052513 -0.000065018 33 1 -0.000013382 0.000041322 0.000041013 34 1 0.000016659 -0.000031255 -0.000029465 35 17 0.000013950 -0.000034926 -0.000032666 36 1 -0.000065566 -0.000055182 -0.000006252 37 8 0.000001089 -0.000011711 -0.000023161 38 6 -0.000006985 0.000008638 0.000002926 39 1 0.000001211 -0.000012079 -0.000004567 40 1 -0.000015857 -0.000013499 0.000044567 41 1 -0.000010996 0.000045336 0.000011012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128263 RMS 0.000041814 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 40 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09997 NET REACTION COORDINATE UP TO THIS POINT = 3.69693 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.115642 -0.336431 0.356333 2 6 0 2.895658 -0.313896 -0.310226 3 6 0 2.205813 -1.519341 -0.494820 4 6 0 2.723203 -2.719833 -0.014253 5 6 0 3.948449 -2.720563 0.640607 6 6 0 4.646574 -1.532447 0.829242 7 6 0 2.300445 0.943137 -0.888188 8 8 0 3.140903 2.060000 -0.610007 9 6 0 2.356459 3.176063 -0.198291 10 6 0 1.161299 2.568654 0.518862 11 6 0 0.860727 1.352993 -0.396973 12 6 0 0.093153 0.350066 0.341029 13 8 0 1.008898 -1.431777 -1.126643 14 1 0 4.647256 0.592457 0.497773 15 1 0 2.161071 -3.631768 -0.157542 16 1 0 4.355662 -3.654306 1.004804 17 1 0 0.306487 3.236437 0.590789 18 1 0 1.442020 2.240896 1.519505 19 1 0 2.973254 3.803166 0.442156 20 1 0 0.306373 1.709876 -1.260252 21 1 0 5.599539 -1.535717 1.339924 22 1 0 2.032509 3.759552 -1.066442 23 1 0 0.641333 -0.202178 1.095119 24 6 0 -1.276824 0.156019 0.312004 25 6 0 -1.859033 -0.756655 1.241466 26 6 0 -2.138254 0.811753 -0.610597 27 6 0 -3.203211 -0.976090 1.265578 28 1 0 -1.212281 -1.273772 1.935360 29 6 0 -3.485213 0.582644 -0.606778 30 1 0 -1.727565 1.497151 -1.335905 31 6 0 -4.035421 -0.314534 0.337281 32 1 0 -3.655366 -1.660135 1.968072 33 1 0 -4.117931 1.083413 -1.320890 34 1 0 0.445747 -2.252142 -0.988566 35 17 0 -0.798944 -3.731596 -0.670652 36 1 0 2.219955 0.815531 -1.972001 37 8 0 -5.323808 -0.598372 0.417422 38 6 0 -6.257558 0.004361 -0.497217 39 1 0 -7.226960 -0.391959 -0.218160 40 1 0 -6.251092 1.087245 -0.387831 41 1 0 -6.018968 -0.277899 -1.521091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390384 0.000000 3 C 2.402329 1.401092 0.000000 4 C 2.785108 2.430200 1.392773 0.000000 5 C 2.406834 2.793653 2.401855 1.389270 0.000000 6 C 1.391397 2.418462 2.776801 2.412618 1.390892 7 C 2.545794 1.506138 2.495494 3.789437 4.298352 8 O 2.761668 2.405286 3.701263 4.834894 5.006990 9 C 3.967360 3.533140 4.707169 5.910157 6.165094 10 C 4.146574 3.464749 4.339385 5.540022 5.979870 11 C 3.743808 2.631918 3.173191 4.494798 5.215790 12 C 4.080677 2.952798 2.942220 4.058038 4.937795 13 O 3.612597 2.340098 1.356272 2.415645 3.664028 14 H 1.079561 2.131299 3.377215 3.864637 3.388929 15 H 3.865703 3.401648 2.139651 1.080810 2.159180 16 H 3.389162 3.875467 3.380650 2.139308 1.081821 17 H 5.227812 4.485588 5.234827 6.456295 6.982279 18 H 3.891508 3.462360 4.333621 5.348147 5.627674 19 H 4.295192 4.185965 5.458569 6.543726 6.599199 20 H 4.616411 3.420907 3.823821 5.197683 6.042084 21 H 2.146553 3.395116 3.857970 3.392527 2.149187 22 H 4.810489 4.232005 5.312579 6.600499 6.969701 23 H 3.554526 2.658846 2.590449 3.450142 4.181610 24 C 5.415086 4.244714 3.947982 4.937326 5.973791 25 C 6.054485 5.021043 4.485461 5.140796 6.159936 26 C 6.431523 5.166970 4.931361 6.038335 7.147777 27 C 7.402803 6.333866 5.714163 6.308802 7.387829 28 H 5.635485 4.779036 4.201125 4.623864 5.513866 29 C 7.716558 6.450367 6.067837 7.057044 8.229609 30 H 6.353641 5.070119 5.027734 6.272085 7.342537 31 C 8.151115 6.961259 6.410691 7.182482 8.344050 32 H 8.046021 7.065332 6.359173 6.763040 7.791321 33 H 8.521781 7.222489 6.888139 7.935559 9.131495 34 H 4.352796 3.196718 1.969420 2.520878 3.891342 35 Cl 6.060941 5.045857 3.735446 3.722908 5.027855 36 H 3.215864 2.119829 2.762949 4.072448 4.724126 37 O 9.443281 8.256514 7.640390 8.333146 9.514634 38 C 10.413835 9.160656 8.599438 9.397263 10.624615 39 H 11.357277 10.123338 9.503933 10.220877 11.447692 40 H 10.490462 9.253769 8.850140 9.755581 10.935617 41 H 10.307204 8.996557 8.381016 9.201040 10.487561 6 7 8 9 10 6 C 0.000000 7 C 3.818691 0.000000 8 O 4.152609 1.425180 0.000000 9 C 5.335777 2.337745 1.424941 0.000000 10 C 5.390965 2.433053 2.334931 1.520415 0.000000 11 C 4.915487 1.575457 2.396757 2.366489 1.551427 12 C 4.951348 2.595158 3.621757 3.660557 2.468743 13 O 4.131381 2.713885 4.123696 4.889780 4.328321 14 H 2.150603 2.747979 2.376964 3.522396 4.007205 15 H 3.399796 4.634979 5.793188 6.810756 6.316827 16 H 2.148892 5.379945 6.061068 7.217907 7.011798 17 H 6.452555 3.379714 3.295425 2.197425 1.087112 18 H 4.998374 2.866715 2.730154 2.159064 1.089732 19 H 5.605230 3.225253 2.042983 1.088057 2.193875 20 H 5.806547 2.168558 2.929158 2.735017 2.152590 21 H 1.081180 4.689693 4.772453 5.923221 6.100654 22 H 6.199371 2.834741 2.079746 1.095029 2.165741 23 H 4.228743 2.828057 3.777930 4.003383 2.877489 24 C 6.181027 3.854461 4.898118 4.752033 3.436283 25 C 6.564656 4.972523 6.029997 5.942184 4.549972 26 C 7.321359 4.449311 5.424723 5.095331 3.905051 27 C 7.881563 6.213885 7.278972 7.091771 5.672013 28 H 5.967963 5.022584 6.045092 6.090107 4.733348 29 C 8.524184 5.803704 6.788814 6.404515 5.177003 30 H 7.382139 4.090507 4.954362 4.559842 3.596361 31 C 8.780796 6.574702 7.618097 7.302550 5.945725 32 H 8.380659 7.099784 8.165486 8.013986 6.571387 33 H 9.395868 6.434474 7.358651 6.896168 5.784539 34 H 4.633501 3.695915 5.099191 5.808680 5.101414 35 Cl 6.061320 5.613080 7.004903 7.608906 6.704524 36 H 4.387304 1.094263 2.062008 2.955806 3.224685 37 O 10.022505 7.887338 8.931622 8.579741 7.217821 38 C 11.091500 8.618212 9.621302 9.184244 7.915015 39 H 11.974079 9.643800 10.661062 10.226099 8.925879 40 H 11.274004 8.567374 9.444849 8.859402 7.613159 41 H 10.993258 8.432326 9.497319 9.155732 7.988773 11 12 13 14 15 11 C 0.000000 12 C 1.462765 0.000000 13 O 2.882589 2.483469 0.000000 14 H 3.964441 4.563242 4.469217 0.000000 15 H 5.157138 4.514406 2.665824 4.945163 0.000000 16 H 6.265189 5.885964 4.547914 4.286852 2.483502 17 H 2.197775 2.905001 5.023463 5.083459 7.153442 18 H 2.190699 2.604512 4.547331 3.746308 6.149610 19 H 3.342193 4.497678 5.807276 3.621329 7.503168 20 H 1.086243 2.111551 3.222015 4.814826 5.760993 21 H 5.815308 5.905443 5.212365 2.478949 4.296382 22 H 2.759127 4.167333 5.291626 4.394788 7.448103 23 H 2.166341 1.083571 2.565784 4.127432 3.954852 24 C 2.550396 1.383956 3.132942 5.943039 5.136821 25 C 3.812112 2.417985 3.780048 6.686179 5.136608 26 C 3.054908 2.469397 3.899268 6.878933 6.199543 27 C 4.970341 3.671443 4.865411 8.042369 6.152513 28 H 4.078852 2.623528 3.786088 6.315350 4.617346 29 C 4.418670 3.709061 4.952291 8.207142 7.060000 30 H 2.757105 2.728173 4.013806 6.694714 6.543382 31 C 5.224179 4.181726 5.369959 8.731396 7.045950 32 H 5.921780 4.554072 5.602211 8.727513 6.498963 33 H 5.070831 4.586175 5.713868 8.965326 7.938021 34 H 3.676846 2.943405 1.004591 5.287119 2.352936 35 Cl 5.355601 4.298756 2.960640 7.051507 3.005817 36 H 2.148739 3.176485 2.689179 3.470062 4.803561 37 O 6.536018 5.499894 6.571291 10.042243 8.096635 38 C 7.245608 6.415115 7.433710 10.965894 9.176608 39 H 8.275718 7.378845 8.350804 11.936442 9.931524 40 H 7.116788 6.428383 7.720023 10.945460 9.648140 41 H 7.159165 6.420269 7.132876 10.890439 8.945431 16 17 18 19 20 16 H 0.000000 17 H 8.003097 0.000000 18 H 6.596031 1.772865 0.000000 19 H 7.605360 2.730370 2.438452 0.000000 20 H 7.092367 2.399321 3.049381 3.793720 0.000000 21 H 2.479507 7.165966 5.619610 6.017228 6.731449 22 H 8.040670 2.449330 3.056487 1.778418 2.686685 23 H 5.071645 3.491496 2.605727 4.680492 3.052200 24 C 6.835455 3.474705 3.632752 5.601945 2.719003 25 C 6.861109 4.588861 4.467614 6.691926 4.126906 26 C 8.045255 3.646804 4.404333 6.015344 2.684190 27 C 8.023552 5.524373 5.656116 7.852900 5.090325 28 H 6.126570 4.945353 4.423928 6.747123 4.628218 29 C 9.056945 4.780561 5.616805 7.292724 4.009214 30 H 8.307952 3.297671 4.330449 5.529639 2.046430 31 C 9.055934 5.614786 6.158753 8.129452 5.049903 32 H 8.311508 6.447449 6.434485 8.724373 6.121635 33 H 9.982815 5.278778 6.349856 7.796813 4.468847 34 H 4.607279 5.712990 5.241218 6.715804 3.973767 35 Cl 5.420617 7.167057 6.744581 8.499439 5.583814 36 H 5.779450 4.011240 3.850644 3.914278 2.228955 37 O 10.167393 6.814399 7.419734 9.392305 6.312015 38 C 11.326179 7.397078 8.267573 10.026028 6.824675 39 H 12.095275 8.400743 9.225109 11.048958 7.890169 40 H 11.701493 6.969832 8.009545 9.651615 6.644481 41 H 11.198803 7.538035 8.441321 10.068242 6.635451 21 22 23 24 25 21 H 0.000000 22 H 6.823062 0.000000 23 H 5.140240 4.722607 0.000000 24 C 7.155625 5.083036 2.102594 0.000000 25 C 7.499796 6.392704 2.565286 1.426829 0.000000 26 C 8.317968 5.127629 3.415205 1.422407 2.442950 27 C 8.820834 7.434876 3.925367 2.429390 1.362184 28 H 6.842811 6.698793 2.300044 2.164198 1.080364 29 C 9.529419 6.383516 4.532193 2.429640 2.802533 30 H 8.369278 4.396501 3.795955 2.171959 3.426335 31 C 9.763660 7.442337 4.739090 2.798556 2.397851 32 H 9.277032 8.422185 4.620531 3.420297 2.138000 33 H 10.410044 6.712255 5.490031 3.405627 3.879967 34 H 5.700589 6.218066 2.929565 3.233879 3.538579 35 Cl 7.057258 8.018172 4.201088 4.038259 3.691918 36 H 5.283824 3.085844 3.596527 4.228369 5.425522 37 O 11.002233 8.678061 6.016572 4.118045 3.564935 38 C 12.097012 9.118700 7.083282 5.048322 4.790531 39 H 12.971311 10.182946 7.979396 5.998789 5.574778 40 H 12.259793 8.730394 7.167096 5.108844 5.034357 41 H 12.031509 9.018536 7.156109 5.102592 5.016571 26 27 28 29 30 26 C 0.000000 27 C 2.801883 0.000000 28 H 3.418879 2.121562 0.000000 29 C 1.366310 2.452528 3.882649 0.000000 30 H 1.079124 3.881000 4.317952 2.111226 0.000000 31 C 2.401299 1.411370 3.382915 1.413826 3.377566 32 H 3.880900 1.079750 2.473664 3.418897 4.959953 33 H 2.120716 3.430464 4.960070 1.077525 2.425954 34 H 4.025838 4.474859 3.500801 4.861504 4.347543 35 Cl 4.737022 4.137910 3.605973 5.082597 5.352074 36 H 4.565898 6.565253 5.604721 5.870861 4.056124 37 O 3.632221 2.314945 4.434518 2.413341 4.516451 38 C 4.199215 3.660296 5.745074 2.834134 4.842795 39 H 5.243840 4.328192 6.449156 3.886071 5.921270 40 H 4.128069 4.034934 6.030028 2.820044 4.639952 41 H 4.132346 4.022621 6.003587 2.827794 4.647713 31 32 33 34 35 31 C 0.000000 32 H 2.148153 0.000000 33 H 2.170391 4.307934 0.000000 34 H 5.058959 5.090315 5.662466 0.000000 35 Cl 4.813214 4.406014 5.884114 1.959365 0.000000 36 H 6.763103 7.494831 6.376873 3.677714 5.611028 37 O 1.321713 2.513076 2.702641 6.164375 5.610293 38 C 2.394989 3.952164 2.533929 7.089960 6.616942 39 H 3.240437 4.375404 3.613696 7.932480 7.257914 40 H 2.720288 4.453781 2.328302 7.507332 7.281973 41 H 2.718335 4.435250 2.346741 6.780395 6.316638 36 37 38 39 40 36 H 0.000000 37 O 8.038459 0.000000 38 C 8.642987 1.439354 0.000000 39 H 9.683915 2.017067 1.083828 0.000000 40 H 8.622184 2.085567 1.088414 1.780211 0.000000 41 H 8.323386 2.084175 1.088538 1.780417 1.789351 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3937429 0.1592060 0.1220759 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1903.0865293181 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1902.9953809660 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53973 LenP2D= 109360. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.06D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000233 -0.000747 -0.002780 Rot= 1.000000 0.000255 0.000040 -0.000073 Ang= 0.03 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26551875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 2959. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2973 2885. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 2959. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2969 2920. Error on total polarization charges = 0.01951 SCF Done: E(RB3LYP) = -1383.68654210 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.64381161D+02 **** Warning!!: The smallest alpha delta epsilon is 0.99508377D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41751 -19.20569 -19.15222 -19.14301 -10.29184 Alpha occ. eigenvalues -- -10.25838 -10.24713 -10.24090 -10.23752 -10.22809 Alpha occ. eigenvalues -- -10.22426 -10.22034 -10.21832 -10.21287 -10.20927 Alpha occ. eigenvalues -- -10.20341 -10.19540 -10.18447 -10.17851 -10.17738 Alpha occ. eigenvalues -- -10.17352 -10.17150 -9.35032 -7.10666 -7.10592 Alpha occ. eigenvalues -- -7.10587 -1.11815 -1.06050 -1.05559 -0.90449 Alpha occ. eigenvalues -- -0.86177 -0.85120 -0.80161 -0.79576 -0.78897 Alpha occ. eigenvalues -- -0.75263 -0.74405 -0.72900 -0.70980 -0.68978 Alpha occ. eigenvalues -- -0.65636 -0.63950 -0.62867 -0.61106 -0.60840 Alpha occ. eigenvalues -- -0.57784 -0.56984 -0.54695 -0.54408 -0.52702 Alpha occ. eigenvalues -- -0.50968 -0.50250 -0.49735 -0.49322 -0.47890 Alpha occ. eigenvalues -- -0.47364 -0.46582 -0.45732 -0.44760 -0.44307 Alpha occ. eigenvalues -- -0.43438 -0.43309 -0.42297 -0.42024 -0.41508 Alpha occ. eigenvalues -- -0.40347 -0.39456 -0.38733 -0.37954 -0.37224 Alpha occ. eigenvalues -- -0.36778 -0.36218 -0.35682 -0.34711 -0.34243 Alpha occ. eigenvalues -- -0.33719 -0.30073 -0.28273 -0.27592 -0.25933 Alpha occ. eigenvalues -- -0.25605 -0.25046 -0.24945 -0.23193 Alpha virt. eigenvalues -- -0.13242 -0.04242 -0.01882 -0.00713 -0.00220 Alpha virt. eigenvalues -- 0.03050 0.04163 0.04511 0.05147 0.05802 Alpha virt. eigenvalues -- 0.06391 0.07231 0.07503 0.08635 0.08962 Alpha virt. eigenvalues -- 0.09223 0.09637 0.09798 0.10475 0.11002 Alpha virt. eigenvalues -- 0.11459 0.11865 0.12114 0.12344 0.12805 Alpha virt. eigenvalues -- 0.13579 0.13840 0.14326 0.14464 0.15281 Alpha virt. eigenvalues -- 0.15852 0.16573 0.17260 0.17710 0.18337 Alpha virt. eigenvalues -- 0.18877 0.19556 0.19585 0.19932 0.20451 Alpha virt. eigenvalues -- 0.21144 0.21379 0.21826 0.21943 0.22428 Alpha virt. eigenvalues -- 0.22950 0.23049 0.23807 0.24208 0.24605 Alpha virt. eigenvalues -- 0.25028 0.25414 0.25729 0.26952 0.27354 Alpha virt. eigenvalues -- 0.27838 0.28026 0.28801 0.29010 0.29964 Alpha virt. eigenvalues -- 0.30113 0.31027 0.31209 0.31785 0.32019 Alpha virt. eigenvalues -- 0.32488 0.33170 0.33502 0.33549 0.33824 Alpha virt. eigenvalues -- 0.34767 0.35245 0.35433 0.36020 0.36225 Alpha virt. eigenvalues -- 0.36908 0.37242 0.37332 0.37670 0.37883 Alpha virt. eigenvalues -- 0.38488 0.38822 0.39155 0.39591 0.39851 Alpha virt. eigenvalues -- 0.40326 0.40788 0.40914 0.41373 0.41824 Alpha virt. eigenvalues -- 0.42268 0.42289 0.42661 0.43101 0.43370 Alpha virt. eigenvalues -- 0.43533 0.43983 0.44298 0.44356 0.44826 Alpha virt. eigenvalues -- 0.45377 0.45788 0.45931 0.46391 0.46699 Alpha virt. eigenvalues -- 0.46818 0.47667 0.48492 0.48829 0.48979 Alpha virt. eigenvalues -- 0.49582 0.49989 0.50301 0.50553 0.50889 Alpha virt. eigenvalues -- 0.51604 0.52012 0.52274 0.53205 0.53426 Alpha virt. eigenvalues -- 0.54318 0.54446 0.56181 0.57248 0.58038 Alpha virt. eigenvalues -- 0.58478 0.58826 0.59411 0.59941 0.60676 Alpha virt. eigenvalues -- 0.61020 0.61421 0.61489 0.62204 0.63110 Alpha virt. eigenvalues -- 0.63515 0.63756 0.64846 0.65526 0.66095 Alpha virt. eigenvalues -- 0.66589 0.66704 0.67106 0.67561 0.68138 Alpha virt. eigenvalues -- 0.68386 0.68999 0.69769 0.70495 0.71498 Alpha virt. eigenvalues -- 0.71612 0.72226 0.72348 0.73476 0.74026 Alpha virt. eigenvalues -- 0.74401 0.75735 0.75933 0.76255 0.76892 Alpha virt. eigenvalues -- 0.77587 0.78497 0.78616 0.79146 0.79655 Alpha virt. eigenvalues -- 0.80723 0.81192 0.81978 0.82352 0.82854 Alpha virt. eigenvalues -- 0.83310 0.83995 0.84882 0.85032 0.85990 Alpha virt. eigenvalues -- 0.86391 0.87183 0.87915 0.88694 0.88911 Alpha virt. eigenvalues -- 0.89488 0.90837 0.91210 0.91695 0.92408 Alpha virt. eigenvalues -- 0.93037 0.93672 0.94010 0.94805 0.94835 Alpha virt. eigenvalues -- 0.95644 0.96405 0.96630 0.97165 0.97327 Alpha virt. eigenvalues -- 0.97924 0.98547 0.99292 0.99454 1.00490 Alpha virt. eigenvalues -- 1.00693 1.01675 1.01995 1.02360 1.02652 Alpha virt. eigenvalues -- 1.04344 1.04735 1.05086 1.05223 1.05550 Alpha virt. eigenvalues -- 1.06288 1.07038 1.07603 1.08434 1.09150 Alpha virt. eigenvalues -- 1.10288 1.10577 1.11802 1.12234 1.12982 Alpha virt. eigenvalues -- 1.13553 1.14016 1.15030 1.15227 1.16458 Alpha virt. eigenvalues -- 1.17182 1.17849 1.18224 1.18390 1.19397 Alpha virt. eigenvalues -- 1.20603 1.20955 1.21368 1.21804 1.22031 Alpha virt. eigenvalues -- 1.23267 1.23638 1.24104 1.24411 1.24791 Alpha virt. eigenvalues -- 1.26287 1.26838 1.27043 1.28625 1.29225 Alpha virt. eigenvalues -- 1.29910 1.30119 1.30616 1.31273 1.31779 Alpha virt. eigenvalues -- 1.32154 1.32959 1.33461 1.33762 1.34375 Alpha virt. eigenvalues -- 1.34864 1.35359 1.35936 1.36464 1.37303 Alpha virt. eigenvalues -- 1.37809 1.38102 1.38568 1.39436 1.39783 Alpha virt. eigenvalues -- 1.40101 1.40461 1.41513 1.41840 1.42305 Alpha virt. eigenvalues -- 1.43147 1.43608 1.45031 1.45528 1.46008 Alpha virt. eigenvalues -- 1.46688 1.47409 1.47758 1.48215 1.48622 Alpha virt. eigenvalues -- 1.48950 1.49599 1.50336 1.51111 1.52147 Alpha virt. eigenvalues -- 1.52559 1.53287 1.53505 1.54732 1.54875 Alpha virt. eigenvalues -- 1.55411 1.55938 1.57087 1.58047 1.58150 Alpha virt. eigenvalues -- 1.58670 1.59548 1.59742 1.61383 1.61974 Alpha virt. eigenvalues -- 1.62234 1.63896 1.64309 1.65391 1.65694 Alpha virt. eigenvalues -- 1.66557 1.66751 1.66865 1.68207 1.68327 Alpha virt. eigenvalues -- 1.70112 1.70661 1.72846 1.72901 1.73460 Alpha virt. eigenvalues -- 1.74519 1.75529 1.76536 1.77417 1.78439 Alpha virt. eigenvalues -- 1.79299 1.80760 1.81418 1.82185 1.83593 Alpha virt. eigenvalues -- 1.84156 1.84314 1.84787 1.86328 1.87179 Alpha virt. eigenvalues -- 1.88163 1.88304 1.89382 1.90271 1.90835 Alpha virt. eigenvalues -- 1.91163 1.91487 1.92671 1.94361 1.94885 Alpha virt. eigenvalues -- 1.95481 1.97082 1.97537 1.98071 1.99078 Alpha virt. eigenvalues -- 1.99531 2.00352 2.02424 2.03112 2.03768 Alpha virt. eigenvalues -- 2.04764 2.06008 2.06330 2.06765 2.07710 Alpha virt. eigenvalues -- 2.10190 2.10689 2.12092 2.12932 2.13817 Alpha virt. eigenvalues -- 2.14817 2.15164 2.16420 2.16700 2.16901 Alpha virt. eigenvalues -- 2.17300 2.17890 2.18395 2.18635 2.19351 Alpha virt. eigenvalues -- 2.19842 2.20477 2.21914 2.23683 2.24236 Alpha virt. eigenvalues -- 2.25208 2.25739 2.26193 2.27571 2.28353 Alpha virt. eigenvalues -- 2.28790 2.29931 2.30627 2.32015 2.32668 Alpha virt. eigenvalues -- 2.33769 2.34476 2.34915 2.36732 2.37179 Alpha virt. eigenvalues -- 2.37987 2.39349 2.40415 2.40931 2.41619 Alpha virt. eigenvalues -- 2.42996 2.45187 2.46008 2.48214 2.49090 Alpha virt. eigenvalues -- 2.49934 2.51103 2.52148 2.53541 2.54437 Alpha virt. eigenvalues -- 2.54813 2.56448 2.57705 2.58935 2.59324 Alpha virt. eigenvalues -- 2.60315 2.62498 2.63520 2.63833 2.65167 Alpha virt. eigenvalues -- 2.65787 2.66447 2.66997 2.67703 2.68413 Alpha virt. eigenvalues -- 2.69194 2.70218 2.70730 2.71716 2.72165 Alpha virt. eigenvalues -- 2.72885 2.73728 2.74032 2.75094 2.75268 Alpha virt. eigenvalues -- 2.75795 2.76258 2.76658 2.76904 2.77972 Alpha virt. eigenvalues -- 2.78508 2.78850 2.80267 2.80590 2.81933 Alpha virt. eigenvalues -- 2.82149 2.82802 2.83074 2.83696 2.84257 Alpha virt. eigenvalues -- 2.85164 2.85427 2.86094 2.86307 2.86723 Alpha virt. eigenvalues -- 2.87686 2.88230 2.89139 2.89842 2.90664 Alpha virt. eigenvalues -- 2.91660 2.91967 2.92805 2.93581 2.93938 Alpha virt. eigenvalues -- 2.95483 2.95851 2.96199 2.96736 2.97684 Alpha virt. eigenvalues -- 2.97962 2.98385 2.99465 2.99791 3.00750 Alpha virt. eigenvalues -- 3.00902 3.01384 3.02168 3.02521 3.03128 Alpha virt. eigenvalues -- 3.03296 3.03776 3.03946 3.04465 3.05293 Alpha virt. eigenvalues -- 3.05902 3.06481 3.07144 3.07323 3.07934 Alpha virt. eigenvalues -- 3.08332 3.08952 3.10046 3.11180 3.11913 Alpha virt. eigenvalues -- 3.12183 3.13042 3.13163 3.13392 3.14134 Alpha virt. eigenvalues -- 3.14548 3.15064 3.15835 3.16326 3.17081 Alpha virt. eigenvalues -- 3.17542 3.18362 3.18589 3.19772 3.19949 Alpha virt. eigenvalues -- 3.20851 3.21219 3.21672 3.22063 3.22526 Alpha virt. eigenvalues -- 3.23838 3.24263 3.25102 3.25889 3.26587 Alpha virt. eigenvalues -- 3.26972 3.27055 3.27398 3.28337 3.28653 Alpha virt. eigenvalues -- 3.29268 3.30009 3.30560 3.31038 3.31757 Alpha virt. eigenvalues -- 3.32066 3.33408 3.33832 3.34456 3.34681 Alpha virt. eigenvalues -- 3.35371 3.36199 3.36897 3.37745 3.38059 Alpha virt. eigenvalues -- 3.39046 3.39200 3.39579 3.40487 3.41807 Alpha virt. eigenvalues -- 3.42292 3.42340 3.43761 3.44453 3.44691 Alpha virt. eigenvalues -- 3.44984 3.45748 3.46337 3.46545 3.47189 Alpha virt. eigenvalues -- 3.47957 3.48954 3.49552 3.49667 3.50083 Alpha virt. eigenvalues -- 3.51113 3.51283 3.51863 3.52927 3.53249 Alpha virt. eigenvalues -- 3.54148 3.54953 3.55823 3.56102 3.57222 Alpha virt. eigenvalues -- 3.57989 3.58571 3.59270 3.60347 3.60540 Alpha virt. eigenvalues -- 3.61730 3.62276 3.62819 3.63544 3.64493 Alpha virt. eigenvalues -- 3.64917 3.66298 3.67005 3.67175 3.67912 Alpha virt. eigenvalues -- 3.69214 3.69662 3.70314 3.70992 3.71778 Alpha virt. eigenvalues -- 3.72186 3.73286 3.73831 3.74186 3.74835 Alpha virt. eigenvalues -- 3.76040 3.76270 3.77111 3.77659 3.78800 Alpha virt. eigenvalues -- 3.79086 3.80202 3.80429 3.80611 3.80989 Alpha virt. eigenvalues -- 3.81533 3.83189 3.83532 3.84179 3.84457 Alpha virt. eigenvalues -- 3.84963 3.85492 3.85879 3.87235 3.87856 Alpha virt. eigenvalues -- 3.88136 3.88386 3.89208 3.89654 3.90803 Alpha virt. eigenvalues -- 3.91226 3.91803 3.93007 3.93476 3.94719 Alpha virt. eigenvalues -- 3.94961 3.96037 3.96281 3.97351 3.97964 Alpha virt. eigenvalues -- 3.98246 3.98825 3.99465 4.01180 4.02679 Alpha virt. eigenvalues -- 4.03138 4.03728 4.04337 4.04539 4.05292 Alpha virt. eigenvalues -- 4.06136 4.06911 4.07561 4.08059 4.09191 Alpha virt. eigenvalues -- 4.09656 4.10193 4.10633 4.11606 4.11801 Alpha virt. eigenvalues -- 4.12754 4.13678 4.15157 4.15745 4.16018 Alpha virt. eigenvalues -- 4.16620 4.17286 4.18722 4.19363 4.19817 Alpha virt. eigenvalues -- 4.20350 4.21187 4.21341 4.22121 4.23025 Alpha virt. eigenvalues -- 4.23542 4.23772 4.23942 4.24735 4.25720 Alpha virt. eigenvalues -- 4.26139 4.26558 4.27112 4.28343 4.28550 Alpha virt. eigenvalues -- 4.28973 4.30487 4.30758 4.31334 4.32530 Alpha virt. eigenvalues -- 4.33227 4.34624 4.34965 4.35971 4.36730 Alpha virt. eigenvalues -- 4.37605 4.38071 4.38957 4.40805 4.42024 Alpha virt. eigenvalues -- 4.42662 4.43747 4.44877 4.45442 4.47474 Alpha virt. eigenvalues -- 4.49060 4.49926 4.50328 4.50877 4.51663 Alpha virt. eigenvalues -- 4.52267 4.52507 4.53306 4.53637 4.55474 Alpha virt. eigenvalues -- 4.56896 4.57245 4.59411 4.59607 4.61803 Alpha virt. eigenvalues -- 4.62554 4.63709 4.65118 4.65816 4.66891 Alpha virt. eigenvalues -- 4.68200 4.68440 4.68995 4.70147 4.70872 Alpha virt. eigenvalues -- 4.71196 4.71515 4.72092 4.72955 4.73556 Alpha virt. eigenvalues -- 4.74052 4.75710 4.76854 4.77073 4.77647 Alpha virt. eigenvalues -- 4.80210 4.80834 4.81760 4.82417 4.84426 Alpha virt. eigenvalues -- 4.86543 4.86822 4.88631 4.90158 4.90683 Alpha virt. eigenvalues -- 4.91859 4.93381 4.94452 4.95222 4.95997 Alpha virt. eigenvalues -- 4.96008 4.97503 4.98111 4.99746 5.00340 Alpha virt. eigenvalues -- 5.01539 5.02408 5.02962 5.04646 5.05651 Alpha virt. eigenvalues -- 5.07659 5.11154 5.11375 5.12665 5.13153 Alpha virt. eigenvalues -- 5.14165 5.14574 5.16692 5.17698 5.18898 Alpha virt. eigenvalues -- 5.19672 5.20597 5.22705 5.23619 5.24977 Alpha virt. eigenvalues -- 5.25749 5.26633 5.26753 5.29322 5.30281 Alpha virt. eigenvalues -- 5.30970 5.31319 5.32760 5.33275 5.34824 Alpha virt. eigenvalues -- 5.36013 5.37276 5.38195 5.38513 5.40510 Alpha virt. eigenvalues -- 5.42031 5.43062 5.44446 5.46029 5.47792 Alpha virt. eigenvalues -- 5.50529 5.51230 5.52776 5.53990 5.54254 Alpha virt. eigenvalues -- 5.55026 5.56333 5.57510 5.59367 5.60824 Alpha virt. eigenvalues -- 5.62447 5.63588 5.64659 5.67183 5.68098 Alpha virt. eigenvalues -- 5.69741 5.70446 5.73428 5.75296 5.75996 Alpha virt. eigenvalues -- 5.78958 5.80547 5.84734 5.86830 5.89126 Alpha virt. eigenvalues -- 5.92260 5.94188 5.97227 6.01582 6.04903 Alpha virt. eigenvalues -- 6.05833 6.09480 6.10059 6.19659 6.24367 Alpha virt. eigenvalues -- 6.25777 6.31605 6.35680 6.41174 6.43172 Alpha virt. eigenvalues -- 6.49419 6.58426 6.66723 6.69854 6.78820 Alpha virt. eigenvalues -- 6.81574 6.84224 6.85282 6.89693 6.90751 Alpha virt. eigenvalues -- 6.91241 6.93609 7.08585 7.16573 7.28504 Alpha virt. eigenvalues -- 7.31031 7.42130 7.47310 7.48136 7.58039 Alpha virt. eigenvalues -- 8.13308 8.13339 8.16942 8.19691 8.27318 Alpha virt. eigenvalues -- 10.78271 10.82421 10.97634 22.63371 22.79816 Alpha virt. eigenvalues -- 22.99445 23.06626 23.11241 23.13589 23.15318 Alpha virt. eigenvalues -- 23.20826 23.22367 23.25808 23.27912 23.29379 Alpha virt. eigenvalues -- 23.34885 23.40827 23.49966 23.55606 24.02121 Alpha virt. eigenvalues -- 24.05883 24.83851 44.24936 44.31452 44.44904 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.359545 0.040628 0.236612 -0.270203 0.143706 0.299656 2 C 0.040628 6.328898 -0.370385 0.328264 -0.283876 0.152657 3 C 0.236612 -0.370385 5.800982 -0.016881 0.291917 -0.271031 4 C -0.270203 0.328264 -0.016881 5.525525 0.120527 0.174383 5 C 0.143706 -0.283876 0.291917 0.120527 5.258739 0.275521 6 C 0.299656 0.152657 -0.271031 0.174383 0.275521 5.162430 7 C -0.075431 0.223425 -0.041731 -0.003046 -0.002058 0.004337 8 O 0.037470 -0.138635 0.004454 -0.000431 0.000543 0.000895 9 C -0.004309 0.009111 0.000893 0.000145 -0.000067 0.000084 10 C 0.000664 -0.007155 0.003825 -0.000353 0.000148 -0.000303 11 C 0.028344 0.055422 -0.086180 0.012174 -0.003317 0.002440 12 C -0.008308 -0.039469 -0.006959 -0.004699 0.001523 -0.000810 13 O 0.005337 -0.161105 0.371631 -0.078953 0.011541 -0.002017 14 H 0.437432 -0.064111 0.017750 -0.007629 0.013922 -0.037484 15 H -0.012771 0.042563 -0.112273 0.455666 -0.076850 0.024561 16 H 0.009186 -0.004086 0.011399 -0.037043 0.427168 -0.037644 17 H -0.000155 0.000040 -0.000009 -0.000006 0.000000 0.000004 18 H 0.002123 -0.003350 0.000941 -0.000104 0.000016 0.000059 19 H -0.001274 0.003667 -0.000078 0.000014 -0.000011 -0.000085 20 H -0.000478 0.005319 -0.000435 0.000098 -0.000016 0.000033 21 H -0.044860 0.012866 -0.004737 0.012231 -0.040537 0.434555 22 H 0.000948 -0.003096 0.000331 -0.000022 0.000005 0.000019 23 H -0.002710 0.006868 -0.002896 0.005075 -0.000954 0.000884 24 C 0.002212 -0.027175 0.021671 -0.004406 0.001362 -0.000771 25 C -0.000098 0.002492 -0.001134 0.000589 -0.000136 0.000056 26 C -0.000138 -0.003008 0.004362 0.000247 0.000005 -0.000006 27 C 0.000039 -0.000898 0.000221 -0.000291 0.000064 -0.000016 28 H -0.000121 0.000222 0.000091 0.001147 -0.000143 0.000039 29 C 0.000009 -0.000110 -0.000192 -0.000043 0.000003 -0.000001 30 H -0.000002 -0.000185 0.000225 0.000003 0.000001 -0.000000 31 C -0.000003 0.000065 0.000096 0.000025 -0.000003 0.000001 32 H 0.000000 -0.000003 -0.000001 -0.000003 0.000000 -0.000000 33 H 0.000000 0.000001 -0.000003 -0.000000 0.000000 -0.000000 34 H 0.001157 0.009666 -0.028467 -0.014146 0.004043 -0.000782 35 Cl -0.000552 0.000688 -0.005803 -0.005846 -0.005876 0.000632 36 H 0.005173 -0.072975 0.008128 0.000554 -0.000287 0.000756 37 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 40 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 41 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.075431 0.037470 -0.004309 0.000664 0.028344 -0.008308 2 C 0.223425 -0.138635 0.009111 -0.007155 0.055422 -0.039469 3 C -0.041731 0.004454 0.000893 0.003825 -0.086180 -0.006959 4 C -0.003046 -0.000431 0.000145 -0.000353 0.012174 -0.004699 5 C -0.002058 0.000543 -0.000067 0.000148 -0.003317 0.001523 6 C 0.004337 0.000895 0.000084 -0.000303 0.002440 -0.000810 7 C 4.863632 0.327665 -0.035955 -0.026233 0.202030 -0.001861 8 O 0.327665 8.042024 0.287194 -0.064563 -0.096713 0.022653 9 C -0.035955 0.287194 4.707847 0.294163 -0.074349 0.008865 10 C -0.026233 -0.064563 0.294163 4.989892 0.295713 -0.030743 11 C 0.202030 -0.096713 -0.074349 0.295713 5.297623 0.065308 12 C -0.001861 0.022653 0.008865 -0.030743 0.065308 5.480008 13 O 0.004847 -0.000113 0.000368 0.001396 0.027780 -0.017739 14 H -0.015429 0.028142 -0.001238 -0.000116 0.002194 -0.000124 15 H -0.001350 0.000009 -0.000001 -0.000015 0.000829 0.000541 16 H 0.000242 0.000001 0.000000 0.000001 -0.000021 -0.000006 17 H 0.010041 0.004872 -0.019813 0.409153 -0.031910 -0.000407 18 H -0.005610 0.007143 -0.029365 0.413927 -0.046315 0.011555 19 H 0.009674 -0.040720 0.404500 -0.014630 0.006205 -0.000991 20 H -0.025061 0.002871 -0.000052 -0.033011 0.433631 -0.018030 21 H -0.000347 -0.000152 0.000007 -0.000011 -0.000008 0.000012 22 H -0.017036 -0.036767 0.421407 -0.057905 -0.001990 0.003718 23 H -0.009396 0.000960 0.000333 -0.003495 -0.033439 0.405112 24 C 0.016442 -0.000919 0.001212 0.008502 -0.022957 0.170206 25 C -0.001475 0.000046 -0.000027 0.000829 0.009622 -0.015519 26 C -0.000892 0.000146 0.000219 -0.003206 -0.025206 -0.099198 27 C 0.000370 0.000000 -0.000001 0.000232 -0.003366 -0.030848 28 H 0.000054 0.000001 0.000009 0.000005 0.000526 -0.003074 29 C 0.000014 0.000000 -0.000024 0.000303 -0.001053 0.014979 30 H -0.000311 0.000014 0.000147 -0.000974 -0.000692 -0.001742 31 C -0.000055 0.000000 -0.000001 0.000055 -0.000374 -0.002754 32 H 0.000000 -0.000000 0.000000 -0.000002 0.000023 -0.000513 33 H 0.000002 -0.000000 0.000000 -0.000004 0.000127 -0.000617 34 H -0.004432 -0.000003 -0.000026 0.000035 -0.001338 0.002725 35 Cl 0.001093 -0.000000 0.000003 -0.000000 -0.000146 -0.014288 36 H 0.405979 -0.029359 0.000586 0.006510 -0.045680 0.005062 37 O 0.000000 0.000000 0.000000 -0.000000 -0.000004 0.000092 38 C -0.000000 0.000000 0.000000 -0.000000 0.000001 0.000073 39 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000001 40 H -0.000000 0.000000 -0.000000 0.000000 -0.000001 0.000007 41 H -0.000000 -0.000000 0.000000 -0.000000 0.000002 -0.000009 13 14 15 16 17 18 1 C 0.005337 0.437432 -0.012771 0.009186 -0.000155 0.002123 2 C -0.161105 -0.064111 0.042563 -0.004086 0.000040 -0.003350 3 C 0.371631 0.017750 -0.112273 0.011399 -0.000009 0.000941 4 C -0.078953 -0.007629 0.455666 -0.037043 -0.000006 -0.000104 5 C 0.011541 0.013922 -0.076850 0.427168 0.000000 0.000016 6 C -0.002017 -0.037484 0.024561 -0.037644 0.000004 0.000059 7 C 0.004847 -0.015429 -0.001350 0.000242 0.010041 -0.005610 8 O -0.000113 0.028142 0.000009 0.000001 0.004872 0.007143 9 C 0.000368 -0.001238 -0.000001 0.000000 -0.019813 -0.029365 10 C 0.001396 -0.000116 -0.000015 0.000001 0.409153 0.413927 11 C 0.027780 0.002194 0.000829 -0.000021 -0.031910 -0.046315 12 C -0.017739 -0.000124 0.000541 -0.000006 -0.000407 0.011555 13 O 7.966452 -0.000118 -0.004309 -0.000185 -0.000037 -0.000042 14 H -0.000118 0.484740 -0.000064 -0.000247 -0.000014 0.000552 15 H -0.004309 -0.000064 0.542898 -0.008038 -0.000000 0.000001 16 H -0.000185 -0.000247 -0.008038 0.494756 -0.000000 -0.000000 17 H -0.000037 -0.000014 -0.000000 -0.000000 0.545506 -0.018167 18 H -0.000042 0.000552 0.000001 -0.000000 -0.018167 0.562575 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-0.014630 -0.033011 -0.000011 -0.057905 -0.003495 0.008502 11 C 0.006205 0.433631 -0.000008 -0.001990 -0.033439 -0.022957 12 C -0.000991 -0.018030 0.000012 0.003718 0.405112 0.170206 13 O 0.000007 -0.000911 0.000013 -0.000024 -0.013778 0.008455 14 H -0.001276 -0.000045 -0.004196 0.000545 -0.000050 0.000064 15 H 0.000000 0.000002 0.000006 0.000000 0.000126 -0.001592 16 H -0.000000 -0.000000 -0.003931 0.000000 0.000002 0.000015 17 H 0.001332 -0.006790 0.000000 -0.003220 0.000177 0.001241 18 H -0.012186 0.005127 -0.000003 0.008709 0.001481 -0.003291 19 H 0.596240 -0.000236 0.000003 -0.048183 -0.000061 0.000038 20 H -0.000236 0.565184 -0.000000 0.002761 0.002753 -0.012731 21 H 0.000003 -0.000000 0.494428 -0.000000 -0.000001 -0.000004 22 H -0.048183 0.002761 -0.000000 0.638319 0.000101 -0.000488 23 H -0.000061 0.002753 -0.000001 0.000101 0.476055 -0.022690 24 C 0.000038 -0.012731 -0.000004 -0.000488 -0.022690 5.383408 25 C -0.000006 0.000548 0.000000 0.000022 -0.005500 0.216662 26 C -0.000011 -0.000628 -0.000000 0.000135 0.013551 0.272917 27 C 0.000000 -0.000126 -0.000000 -0.000002 -0.001238 0.073606 28 H -0.000000 0.000032 0.000000 0.000000 0.004059 -0.041340 29 C -0.000001 0.001289 -0.000000 0.000022 -0.001203 0.053210 30 H -0.000012 0.002228 -0.000000 0.000151 0.000218 -0.019093 31 C -0.000000 -0.000002 0.000000 0.000001 0.000592 -0.119991 32 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000073 0.012476 33 H 0.000000 0.000009 -0.000000 -0.000001 0.000000 0.007937 34 H -0.000000 -0.000226 -0.000008 0.000001 -0.000323 -0.000305 35 Cl 0.000000 0.000003 0.000002 -0.000000 -0.000654 0.023016 36 H -0.001511 -0.007862 0.000010 0.006043 0.000685 -0.000131 37 O -0.000000 0.000000 0.000000 -0.000000 0.000001 -0.001937 38 C -0.000000 0.000001 0.000000 0.000000 0.000000 0.000860 39 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000074 40 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000413 41 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000088 25 26 27 28 29 30 1 C -0.000098 -0.000138 0.000039 -0.000121 0.000009 -0.000002 2 C 0.002492 -0.003008 -0.000898 0.000222 -0.000110 -0.000185 3 C -0.001134 0.004362 0.000221 0.000091 -0.000192 0.000225 4 C 0.000589 0.000247 -0.000291 0.001147 -0.000043 0.000003 5 C -0.000136 0.000005 0.000064 -0.000143 0.000003 0.000001 6 C 0.000056 -0.000006 -0.000016 0.000039 -0.000001 -0.000000 7 C -0.001475 -0.000892 0.000370 0.000054 0.000014 -0.000311 8 O 0.000046 0.000146 0.000000 0.000001 0.000000 0.000014 9 C -0.000027 0.000219 -0.000001 0.000009 -0.000024 0.000147 10 C 0.000829 -0.003206 0.000232 0.000005 0.000303 -0.000974 11 C 0.009622 -0.025206 -0.003366 0.000526 -0.001053 -0.000692 12 C -0.015519 -0.099198 -0.030848 -0.003074 0.014979 -0.001742 13 O 0.001487 -0.000011 0.000634 -0.000727 0.000129 -0.000099 14 H -0.000001 0.000001 0.000000 -0.000000 0.000000 0.000000 15 H 0.000555 -0.000043 -0.000194 0.000115 -0.000006 -0.000001 16 H -0.000003 0.000000 0.000000 -0.000001 0.000000 0.000000 17 H 0.000246 0.000170 -0.000003 0.000001 -0.000117 0.000352 18 H 0.000164 0.000845 -0.000049 0.000020 0.000033 0.000056 19 H -0.000006 -0.000011 0.000000 -0.000000 -0.000001 -0.000012 20 H 0.000548 -0.000628 -0.000126 0.000032 0.001289 0.002228 21 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000022 0.000135 -0.000002 0.000000 0.000022 0.000151 23 H -0.005500 0.013551 -0.001238 0.004059 -0.001203 0.000218 24 C 0.216662 0.272917 0.073606 -0.041340 0.053210 -0.019093 25 C 5.206094 0.014558 0.305057 0.425699 -0.096192 0.001384 26 C 0.014558 5.310542 -0.101386 0.009019 0.227320 0.407606 27 C 0.305057 -0.101386 5.173722 -0.031812 0.092086 0.001895 28 H 0.425699 0.009019 -0.031812 0.483295 -0.004116 -0.000271 29 C -0.096192 0.227320 0.092086 -0.004116 5.332749 -0.010976 30 H 0.001384 0.407606 0.001895 -0.000271 -0.010976 0.461852 31 C 0.067902 0.144493 0.286672 0.012189 0.175415 0.000976 32 H -0.031738 -0.006050 0.435796 -0.006579 0.016535 0.000058 33 H -0.000052 -0.024928 0.003415 0.000025 0.432725 -0.002588 34 H 0.000480 0.000822 0.000374 -0.000550 -0.000180 0.000123 35 Cl -0.037859 0.004899 0.031130 0.006403 0.000466 0.000104 36 H 0.000127 0.000740 -0.000017 0.000003 0.000010 0.000203 37 O 0.001858 0.013236 -0.050676 -0.000134 -0.081969 -0.000075 38 C -0.000302 -0.005714 0.001756 0.000022 -0.007397 -0.000093 39 H 0.000105 0.000506 -0.001067 0.000000 -0.000938 0.000002 40 H -0.000478 -0.002592 0.002871 -0.000003 0.004754 -0.000030 41 H -0.000006 -0.001398 0.001243 -0.000001 0.003543 0.000009 31 32 33 34 35 36 1 C -0.000003 0.000000 0.000000 0.001157 -0.000552 0.005173 2 C 0.000065 -0.000003 0.000001 0.009666 0.000688 -0.072975 3 C 0.000096 -0.000001 -0.000003 -0.028467 -0.005803 0.008128 4 C 0.000025 -0.000003 -0.000000 -0.014146 -0.005846 0.000554 5 C -0.000003 0.000000 0.000000 0.004043 -0.005876 -0.000287 6 C 0.000001 -0.000000 -0.000000 -0.000782 0.000632 0.000756 7 C -0.000055 0.000000 0.000002 -0.004432 0.001093 0.405979 8 O 0.000000 -0.000000 -0.000000 -0.000003 -0.000000 -0.029359 9 C -0.000001 0.000000 0.000000 -0.000026 0.000003 0.000586 10 C 0.000055 -0.000002 -0.000004 0.000035 -0.000000 0.006510 11 C -0.000374 0.000023 0.000127 -0.001338 -0.000146 -0.045680 12 C -0.002754 -0.000513 -0.000617 0.002725 -0.014288 0.005062 13 O 0.000075 0.000000 -0.000002 0.314898 -0.054754 0.004350 14 H -0.000000 0.000000 0.000000 0.000040 -0.000002 0.001790 15 H 0.000015 -0.000003 -0.000000 0.000263 0.040984 0.000081 16 H -0.000000 0.000000 0.000000 -0.000022 -0.000183 -0.000000 17 H -0.000012 0.000000 0.000002 0.000001 -0.000000 -0.000206 18 H 0.000018 -0.000001 -0.000001 0.000001 -0.000000 0.000578 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.001511 20 H -0.000002 -0.000000 0.000009 -0.000226 0.000003 -0.007862 21 H 0.000000 -0.000000 -0.000000 -0.000008 0.000002 0.000010 22 H 0.000001 -0.000000 -0.000001 0.000001 -0.000000 0.006043 23 H 0.000592 -0.000073 0.000000 -0.000323 -0.000654 0.000685 24 C -0.119991 0.012476 0.007937 -0.000305 0.023016 -0.000131 25 C 0.067902 -0.031738 -0.000052 0.000480 -0.037859 0.000127 26 C 0.144493 -0.006050 -0.024928 0.000822 0.004899 0.000740 27 C 0.286672 0.435796 0.003415 0.000374 0.031130 -0.000017 28 H 0.012189 -0.006579 0.000025 -0.000550 0.006403 0.000003 29 C 0.175415 0.016535 0.432725 -0.000180 0.000466 0.000010 30 H 0.000976 0.000058 -0.002588 0.000123 0.000104 0.000203 31 C 4.901282 -0.067945 -0.038291 -0.000009 -0.006444 0.000008 32 H -0.067945 0.485199 -0.000015 0.000008 0.000770 -0.000000 33 H -0.038291 -0.000015 0.470841 -0.000003 0.000008 -0.000001 34 H -0.000009 0.000008 -0.000003 0.392437 0.090056 0.000164 35 Cl -0.006444 0.000770 0.000008 0.090056 17.752895 0.000005 36 H 0.000008 -0.000000 -0.000001 0.000164 0.000005 0.601818 37 O 0.404057 0.010513 -0.007808 -0.000000 -0.000021 0.000000 38 C -0.056598 -0.000432 0.003538 -0.000000 -0.000019 0.000000 39 H 0.003213 -0.000214 -0.000505 -0.000000 0.000000 0.000000 40 H -0.008623 0.000168 0.001625 0.000000 0.000001 0.000000 41 H -0.007110 0.000120 0.000966 -0.000000 0.000000 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000001 -0.000000 -0.000001 0.000002 12 C 0.000092 0.000073 -0.000001 0.000007 -0.000009 13 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H 0.000000 0.000001 0.000000 -0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.001937 0.000860 -0.000074 0.000413 0.000088 25 C 0.001858 -0.000302 0.000105 -0.000478 -0.000006 26 C 0.013236 -0.005714 0.000506 -0.002592 -0.001398 27 C -0.050676 0.001756 -0.001067 0.002871 0.001243 28 H -0.000134 0.000022 0.000000 -0.000003 -0.000001 29 C -0.081969 -0.007397 -0.000938 0.004754 0.003543 30 H -0.000075 -0.000093 0.000002 -0.000030 0.000009 31 C 0.404057 -0.056598 0.003213 -0.008623 -0.007110 32 H 0.010513 -0.000432 -0.000214 0.000168 0.000120 33 H -0.007808 0.003538 -0.000505 0.001625 0.000966 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000021 -0.000019 0.000000 0.000001 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.815688 0.231185 -0.027233 -0.036807 -0.036431 38 C 0.231185 4.763732 0.404169 0.408873 0.410164 39 H -0.027233 0.404169 0.517760 -0.018906 -0.018585 40 H -0.036807 0.408873 -0.018906 0.541844 -0.032145 41 H -0.036431 0.410164 -0.018585 -0.032145 0.539059 Mulliken charges: 1 1 C -0.188829 2 C -0.043241 3 C 0.173667 4 C -0.192561 5 C -0.136622 6 C -0.183052 7 C 0.197858 8 O -0.358728 9 C 0.028134 10 C -0.182636 11 C 0.035070 12 C 0.106269 13 O -0.384476 14 H 0.144970 15 H 0.108294 16 H 0.148638 17 H 0.107727 18 H 0.102561 19 H 0.099592 20 H 0.084749 21 H 0.144661 22 H 0.085495 23 H 0.179427 24 C 0.003882 25 C -0.066059 26 C -0.151926 27 C -0.189199 28 H 0.145895 29 C -0.151077 30 H 0.159540 31 C 0.311064 32 H 0.151903 33 H 0.153596 34 H 0.233524 35 Cl -0.820712 36 H 0.108668 37 O -0.233533 38 C -0.153820 39 H 0.141767 40 H 0.139029 41 H 0.140490 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043859 2 C -0.043241 3 C 0.173667 4 C -0.084267 5 C 0.012016 6 C -0.038391 7 C 0.306526 8 O -0.358728 9 C 0.213221 10 C 0.027652 11 C 0.119818 12 C 0.285697 13 O -0.150951 24 C 0.003882 25 C 0.079836 26 C 0.007614 27 C -0.037295 29 C 0.002519 31 C 0.311064 35 Cl -0.820712 37 O -0.233533 38 C 0.267466 Electronic spatial extent (au): = 8735.9352 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.5888 Y= 16.2649 Z= 3.0828 Tot= 18.2110 Quadrupole moment (field-independent basis, Debye-Ang): XX= -95.2952 YY= -173.4343 ZZ= -135.1204 XY= -14.6068 XZ= 10.2576 YZ= -14.3288 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 39.3214 YY= -38.8176 ZZ= -0.5038 XY= -14.6068 XZ= 10.2576 YZ= -14.3288 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -355.7630 YYY= 394.0374 ZZZ= 24.7733 XYY= 47.7057 XXY= 77.3092 XXZ= -7.3291 XZZ= -25.2074 YZZ= 71.1546 YYZ= 50.2465 XYZ= 17.2747 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6033.2996 YYYY= -3851.0820 ZZZZ= -585.2975 XXXY= -162.2286 XXXZ= 400.8949 YYYX= -174.8336 YYYZ= -147.2445 ZZZX= -25.1664 ZZZY= -23.9650 XXYY= -1848.6328 XXZZ= -1388.7802 YYZZ= -663.8688 XXYZ= -50.0436 YYXZ= 2.8991 ZZXY= 12.1177 N-N= 1.902995380966D+03 E-N=-7.051596808529D+03 KE= 1.378342055613D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 591.848 27.993 366.252 24.691 -31.680 286.347 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53973 LenP2D= 109360. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035712 0.000023972 0.000010290 2 6 -0.000004899 0.000003476 -0.000015680 3 6 0.000001851 -0.000013462 0.000000431 4 6 0.000004658 0.000017755 0.000037436 5 6 -0.000023197 0.000037328 0.000060405 6 6 -0.000033377 0.000057778 0.000049842 7 6 -0.000017973 -0.000006319 -0.000066273 8 8 -0.000113005 0.000024525 -0.000119210 9 6 0.000050272 -0.000004859 -0.000044837 10 6 0.000066148 -0.000036506 0.000032610 11 6 0.000002009 0.000026494 -0.000003718 12 6 -0.000000147 0.000000480 -0.000008868 13 8 0.000021163 -0.000034777 -0.000023131 14 1 -0.000044607 0.000038767 -0.000001134 15 1 0.000013448 0.000003228 0.000046345 16 1 -0.000020732 0.000059601 0.000093493 17 1 0.000127652 -0.000058158 0.000095502 18 1 0.000103356 -0.000058742 -0.000061727 19 1 0.000055785 -0.000066264 -0.000072206 20 1 0.000003639 0.000044755 0.000042999 21 1 -0.000051992 0.000071280 0.000070506 22 1 0.000000848 -0.000006949 0.000065547 23 1 -0.000005619 -0.000012564 -0.000036402 24 6 -0.000010980 0.000002037 -0.000011252 25 6 0.000008950 -0.000021374 -0.000038600 26 6 -0.000004969 0.000028150 0.000014382 27 6 -0.000001117 -0.000031310 -0.000039616 28 1 0.000005590 -0.000039188 -0.000061036 29 6 -0.000016793 0.000019535 0.000016556 30 1 -0.000020482 0.000046161 0.000038973 31 6 0.000003915 -0.000006539 -0.000013541 32 1 0.000014368 -0.000049558 -0.000063901 33 1 -0.000012703 0.000039447 0.000039164 34 1 0.000016432 -0.000031541 -0.000025907 35 17 0.000014745 -0.000035418 -0.000027354 36 1 -0.000063419 -0.000053218 -0.000005710 37 8 -0.000000117 -0.000010034 -0.000023762 38 6 -0.000006800 0.000009592 0.000001886 39 1 0.000000377 -0.000009969 -0.000005159 40 1 -0.000015175 -0.000012579 0.000042055 41 1 -0.000011389 0.000044967 0.000010603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127652 RMS 0.000040986 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 40 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09993 NET REACTION COORDINATE UP TO THIS POINT = 3.79686 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.111768 -0.332242 0.357608 2 6 0 2.893698 -0.313367 -0.312413 3 6 0 2.205688 -1.520187 -0.495238 4 6 0 2.723252 -2.718563 -0.009633 5 6 0 3.946624 -2.715683 0.648783 6 6 0 4.642785 -1.526155 0.835789 7 6 0 2.297083 0.941017 -0.894720 8 8 0 3.139211 2.059215 -0.626722 9 6 0 2.359657 3.174046 -0.201901 10 6 0 1.169452 2.564768 0.521834 11 6 0 0.860604 1.353907 -0.397358 12 6 0 0.092465 0.350406 0.339222 13 8 0 1.010280 -1.435555 -1.130138 14 1 0 4.641744 0.597830 0.497547 15 1 0 2.162692 -3.631673 -0.151636 16 1 0 4.353878 -3.647781 1.017128 17 1 0 0.316187 3.233412 0.603462 18 1 0 1.457360 2.231790 1.518702 19 1 0 2.982562 3.796777 0.436960 20 1 0 0.304777 1.716255 -1.257444 21 1 0 5.594211 -1.526710 1.349339 22 1 0 2.029540 3.762859 -1.064079 23 1 0 0.640964 -0.204305 1.091241 24 6 0 -1.277343 0.156489 0.310434 25 6 0 -1.858643 -0.759894 1.236987 26 6 0 -2.139712 0.815428 -0.609163 27 6 0 -3.202602 -0.980225 1.260935 28 1 0 -1.211177 -1.279389 1.928419 29 6 0 -3.486519 0.585749 -0.605269 30 1 0 -1.729780 1.503884 -1.331997 31 6 0 -4.035692 -0.315488 0.335626 32 1 0 -3.654013 -1.667300 1.960940 33 1 0 -4.120012 1.089101 -1.316875 34 1 0 0.447842 -2.256211 -0.991726 35 17 0 -0.797023 -3.736216 -0.673846 36 1 0 2.211163 0.807712 -1.977313 37 8 0 -5.323748 -0.600424 0.415355 38 6 0 -6.258565 0.005147 -0.496383 39 1 0 -7.227397 -0.393380 -0.218513 40 1 0 -6.253147 1.087557 -0.382433 41 1 0 -6.020116 -0.272603 -1.521512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390317 0.000000 3 C 2.402437 1.401142 0.000000 4 C 2.785206 2.430164 1.392763 0.000000 5 C 2.406833 2.793506 2.401843 1.389302 0.000000 6 C 1.391425 2.418374 2.776889 2.412712 1.390894 7 C 2.546094 1.506157 2.495088 3.789132 4.298237 8 O 2.762940 2.405869 3.701469 4.835388 5.007841 9 C 3.959419 3.529796 4.705909 5.906946 6.158818 10 C 4.132416 3.457261 4.335329 5.532661 5.967576 11 C 3.739403 2.630681 3.174783 4.494975 5.213395 12 C 4.076904 2.951631 2.942984 4.057254 4.934701 13 O 3.612467 2.339924 1.356194 2.415764 3.664070 14 H 1.079579 2.131192 3.377275 3.864751 3.389016 15 H 3.865808 3.401672 2.139692 1.080816 2.159195 16 H 3.389156 3.875322 3.380625 2.139304 1.081823 17 H 5.213518 4.479065 5.232023 6.449485 6.969495 18 H 3.868887 3.448749 4.323573 5.333318 5.606307 19 H 4.281379 4.178844 5.453681 6.535774 6.586836 20 H 4.614966 3.422711 3.830010 5.203236 6.044735 21 H 2.146607 3.395055 3.858056 3.392598 2.149181 22 H 4.809025 4.234074 5.316501 6.603175 6.969979 23 H 3.549798 2.656492 2.587822 3.445191 4.174947 24 C 5.411433 4.243381 3.948652 4.936915 5.971071 25 C 6.049960 5.018443 4.483017 5.136557 6.154042 26 C 6.429059 5.166958 4.934631 6.041271 7.148053 27 C 7.398371 6.331271 5.711856 6.304912 7.382275 28 H 5.630123 4.775408 4.196077 4.615951 5.504845 29 C 7.713872 6.449910 6.070280 7.059357 8.229442 30 H 6.352150 5.071341 5.033198 6.277516 7.345053 31 C 8.147507 6.959626 6.410652 7.181734 8.341245 32 H 8.041170 7.062138 6.355356 6.757058 7.783994 33 H 8.519760 7.222740 6.891875 7.939613 9.132952 34 H 4.352782 3.196611 1.969328 2.521065 3.891512 35 Cl 6.061944 5.046578 3.736168 3.724129 5.029217 36 H 3.219262 2.120038 2.759655 4.070457 4.724671 37 O 9.439503 8.254602 7.639865 8.331947 9.511499 38 C 10.410905 9.159651 8.600594 9.398328 10.623569 39 H 11.353956 10.121846 9.504176 10.220838 11.445700 40 H 10.487848 9.253770 8.852398 9.757114 10.934504 41 H 10.304840 8.995535 8.382932 9.204074 10.488791 6 7 8 9 10 6 C 0.000000 7 C 3.818889 0.000000 8 O 4.153860 1.425261 0.000000 9 C 5.327417 2.338875 1.425141 0.000000 10 C 5.375710 2.432025 2.335533 1.520395 0.000000 11 C 4.911242 1.575220 2.396271 2.366067 1.551285 12 C 4.947067 2.594566 3.624325 3.661409 2.469139 13 O 4.131365 2.712817 4.123007 4.891919 4.330927 14 H 2.150749 2.748385 2.378494 3.511985 3.990770 15 H 3.399864 4.634623 5.793574 6.808754 6.311574 16 H 2.148871 5.379835 6.061968 7.211121 6.998689 17 H 6.436374 3.379878 3.295687 2.197249 1.087110 18 H 4.973475 2.862837 2.731529 2.159274 1.089730 19 H 5.590081 3.224689 2.043302 1.088093 2.193722 20 H 5.806303 2.168374 2.923943 2.731640 2.152549 21 H 1.081178 4.690046 4.773961 5.913188 6.083046 22 H 6.197759 2.839552 2.079677 1.095001 2.165708 23 H 4.222217 2.828168 3.783669 4.004919 2.875985 24 C 6.176990 3.852844 4.899446 4.753516 3.439667 25 C 6.558711 4.970648 6.033186 5.944775 4.553481 26 C 7.319370 4.447749 5.423499 5.096398 3.910232 27 C 7.875842 6.211647 7.281485 7.094828 5.676980 28 H 5.960168 5.020778 6.049867 6.092800 4.735338 29 C 8.521876 5.801729 6.787625 6.406229 5.183141 30 H 7.381736 4.089457 4.951048 4.559611 3.601071 31 C 8.776779 6.572412 7.618698 7.305222 5.951813 32 H 8.373933 7.097440 8.168892 8.017528 6.576264 33 H 9.394686 6.432670 7.356204 6.897555 5.791103 34 H 4.633610 3.694776 5.098979 5.810900 5.104255 35 Cl 6.062580 5.612377 7.005938 7.611773 6.708135 36 H 4.390133 1.094148 2.061947 2.962039 3.227715 37 O 10.018259 7.884757 8.932036 8.582677 7.224363 38 C 11.088688 8.615895 9.620518 9.187078 7.922365 39 H 11.970629 9.641244 10.660601 10.229292 8.933411 40 H 11.271064 8.566817 9.445643 8.863770 7.621996 41 H 10.992075 8.428614 9.493750 9.156493 7.994737 11 12 13 14 15 11 C 0.000000 12 C 1.462737 0.000000 13 O 2.887987 2.488184 0.000000 14 H 3.958475 4.558753 4.468953 0.000000 15 H 5.158664 4.514835 2.666169 4.945283 0.000000 16 H 6.262636 5.882576 4.548004 4.286961 2.483458 17 H 2.197856 2.903721 5.028557 5.066355 7.149066 18 H 2.190452 2.606476 4.545949 3.721947 6.137403 19 H 3.341617 4.498853 5.807150 3.604140 7.496699 20 H 1.086272 2.111861 3.232312 4.810421 5.768448 21 H 5.809986 5.900264 5.212346 2.479196 4.296408 22 H 2.759344 4.167294 5.297807 4.390865 7.451804 23 H 2.166146 1.083553 2.566495 4.123364 3.950602 24 C 2.550608 1.383766 3.137367 5.938467 5.137852 25 C 3.812289 2.417762 3.780280 6.681708 5.132887 26 C 3.055605 2.469473 3.906506 6.874613 6.204573 27 C 4.970689 3.671185 4.865483 8.037834 6.149139 28 H 4.078697 2.623217 3.783388 6.310946 4.608998 29 C 4.419364 3.708986 4.958060 8.202744 7.064420 30 H 2.757922 2.728380 4.023553 6.690627 6.551224 31 C 5.224736 4.181520 5.372601 8.726870 7.046593 32 H 5.922080 4.553813 5.600366 8.723068 6.492750 33 H 5.071703 4.586206 5.720896 8.961129 7.944549 34 H 3.681928 2.948248 1.004475 5.286993 2.353372 35 Cl 5.360366 4.303251 2.961011 7.052397 3.007249 36 H 2.149092 3.172435 2.681804 3.475155 4.800374 37 O 6.536522 5.499567 6.573119 10.037609 8.096711 38 C 7.246484 6.415062 7.437296 10.961565 9.179482 39 H 8.276519 7.378663 8.353233 11.931963 9.933015 40 H 7.118752 6.428917 7.725447 10.941337 9.651464 41 H 7.159160 6.419822 7.136672 10.886207 8.950880 16 17 18 19 20 16 H 0.000000 17 H 7.989048 0.000000 18 H 6.573488 1.772903 0.000000 19 H 7.592005 2.730321 2.438358 0.000000 20 H 7.095193 2.401014 3.049788 3.790792 0.000000 21 H 2.479462 7.146512 5.591829 5.999388 6.729803 22 H 8.040619 2.448792 3.056520 1.778347 2.683428 23 H 5.064460 3.487306 2.604569 4.681860 3.052522 24 C 6.832462 3.477450 3.639421 5.604863 2.719231 25 C 6.854462 4.591050 4.474976 6.696309 4.127213 26 C 8.045606 3.653567 4.412801 6.018347 2.684639 27 C 8.017212 5.528914 5.665574 7.858430 5.090672 28 H 6.116336 4.945072 4.429146 6.751248 4.628361 29 C 9.056864 4.788708 5.626957 7.296982 4.009651 30 H 8.310772 3.305034 4.337533 5.531070 2.046969 31 C 9.052818 5.621858 6.169434 8.134917 5.050299 32 H 8.302976 6.451528 6.443959 8.730565 6.121965 33 H 9.984609 5.288253 6.360291 7.800897 4.469408 34 H 4.607502 5.718209 5.240565 6.715996 3.983912 35 Cl 5.422084 7.172619 6.745858 8.500890 5.593208 36 H 5.780079 4.016883 3.849459 3.918964 2.231136 37 O 10.163904 6.822210 7.431166 9.398437 6.312333 38 C 11.325129 7.406668 8.279734 10.032248 6.825289 39 H 12.093133 8.410406 9.237664 11.055782 7.890728 40 H 11.700050 6.980891 8.023434 9.659689 6.645847 41 H 11.200726 7.546946 8.451481 10.071925 6.635477 21 22 23 24 25 21 H 0.000000 22 H 6.819898 0.000000 23 H 5.133228 4.723550 0.000000 24 C 7.150576 5.082388 2.102316 0.000000 25 C 7.493042 6.392821 2.564753 1.426944 0.000000 26 C 8.314741 5.126106 3.415170 1.422512 2.443135 27 C 8.814215 7.434907 3.924773 2.429442 1.362110 28 H 6.834458 6.699370 2.299370 2.164255 1.080355 29 C 9.525893 6.382119 4.531936 2.429657 2.802614 30 H 8.367492 4.394000 3.796105 2.172039 3.426511 31 C 9.758571 7.441715 4.738610 2.798550 2.397809 32 H 9.269492 8.422597 4.619909 3.420371 2.137954 33 H 10.407559 6.710430 5.489882 3.405681 3.880049 34 H 5.700691 6.223841 2.930250 3.239291 3.539210 35 Cl 7.058546 8.023581 4.202111 4.043843 3.692806 36 H 5.287831 3.098367 3.592454 4.222269 5.417789 37 O 10.996916 8.677430 6.015939 4.117926 3.564752 38 C 12.093039 9.117859 7.082932 5.048409 4.790529 39 H 12.966736 10.182346 7.978866 5.998773 5.574614 40 H 12.255339 8.730680 7.167244 5.109362 5.034606 41 H 12.029429 9.016161 7.155496 5.102356 5.016435 26 27 28 29 30 26 C 0.000000 27 C 2.802030 0.000000 28 H 3.419029 2.121510 0.000000 29 C 1.366256 2.452672 3.882718 0.000000 30 H 1.079122 3.881146 4.318087 2.111217 0.000000 31 C 2.401319 1.411422 3.382895 1.413896 3.377619 32 H 3.881040 1.079746 2.473657 3.419022 4.960092 33 H 2.120693 3.430576 4.960141 1.077524 2.426001 34 H 4.034446 4.475306 3.497681 4.868807 4.358456 35 Cl 4.745994 4.138318 3.602680 5.090921 5.363007 36 H 4.560922 6.556815 5.596709 5.864756 4.053656 37 O 3.632128 2.314847 4.434365 2.413315 4.516409 38 C 4.199312 3.660333 5.745069 2.834289 4.842970 39 H 5.243888 4.328063 6.448971 3.886186 5.921423 40 H 4.128657 4.035122 6.030252 2.820584 4.640673 41 H 4.132036 4.022577 6.003460 2.827611 4.647451 31 32 33 34 35 31 C 0.000000 32 H 2.148190 0.000000 33 H 2.170423 4.308012 0.000000 34 H 5.062642 5.088248 5.671166 0.000000 35 Cl 4.817612 4.402829 5.894015 1.959885 0.000000 36 H 6.755329 7.485708 6.371745 3.669919 5.603168 37 O 1.321602 2.512980 2.702608 6.167070 5.613447 38 C 2.395039 3.952114 2.534083 7.094716 6.622517 39 H 3.240388 4.375152 3.613861 7.935823 7.261652 40 H 2.720524 4.453777 2.328830 7.513673 7.288552 41 H 2.718223 4.435210 2.346595 6.786004 6.324227 36 37 38 39 40 36 H 0.000000 37 O 8.030105 0.000000 38 C 8.635599 1.439397 0.000000 39 H 9.675868 2.017061 1.083822 0.000000 40 H 8.617802 2.085552 1.088405 1.780227 0.000000 41 H 8.314373 2.084190 1.088528 1.780427 1.789369 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3934440 0.1592140 0.1220883 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1902.9854594898 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1902.8943096341 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53968 LenP2D= 109359. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.06D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000240 -0.000770 -0.002747 Rot= 1.000000 0.000283 0.000043 -0.000075 Ang= 0.03 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26659083. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 2980. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2980 2930. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 2980. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2514 447. Error on total polarization charges = 0.01951 SCF Done: E(RB3LYP) = -1383.68658346 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.64093577D+02 **** Warning!!: The smallest alpha delta epsilon is 0.99296704D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41749 -19.20582 -19.15205 -19.14293 -10.29199 Alpha occ. eigenvalues -- -10.25831 -10.24712 -10.24096 -10.23747 -10.22809 Alpha occ. eigenvalues -- -10.22438 -10.22043 -10.21844 -10.21292 -10.20936 Alpha occ. eigenvalues -- -10.20349 -10.19543 -10.18437 -10.17850 -10.17736 Alpha occ. eigenvalues -- -10.17349 -10.17147 -9.35029 -7.10663 -7.10589 Alpha occ. eigenvalues -- -7.10584 -1.11829 -1.06038 -1.05546 -0.90456 Alpha occ. eigenvalues -- -0.86176 -0.85123 -0.80172 -0.79586 -0.78892 Alpha occ. eigenvalues -- -0.75271 -0.74404 -0.72904 -0.70975 -0.68982 Alpha occ. eigenvalues -- -0.65642 -0.63946 -0.62870 -0.61104 -0.60838 Alpha occ. eigenvalues -- -0.57784 -0.56988 -0.54690 -0.54417 -0.52709 Alpha occ. eigenvalues -- -0.50977 -0.50259 -0.49739 -0.49311 -0.47893 Alpha occ. eigenvalues -- -0.47370 -0.46590 -0.45711 -0.44740 -0.44310 Alpha occ. eigenvalues -- -0.43448 -0.43306 -0.42307 -0.42031 -0.41507 Alpha occ. eigenvalues -- -0.40342 -0.39461 -0.38732 -0.37952 -0.37234 Alpha occ. eigenvalues -- -0.36781 -0.36219 -0.35688 -0.34707 -0.34244 Alpha occ. eigenvalues -- -0.33724 -0.30083 -0.28269 -0.27594 -0.25930 Alpha occ. eigenvalues -- -0.25602 -0.25043 -0.24943 -0.23188 Alpha virt. eigenvalues -- -0.13258 -0.04249 -0.01880 -0.00719 -0.00223 Alpha virt. eigenvalues -- 0.03055 0.04161 0.04509 0.05142 0.05796 Alpha virt. eigenvalues -- 0.06397 0.07233 0.07505 0.08635 0.08952 Alpha virt. eigenvalues -- 0.09222 0.09636 0.09796 0.10473 0.10999 Alpha virt. eigenvalues -- 0.11453 0.11857 0.12112 0.12340 0.12816 Alpha virt. eigenvalues -- 0.13577 0.13849 0.14333 0.14462 0.15282 Alpha virt. eigenvalues -- 0.15868 0.16573 0.17257 0.17721 0.18335 Alpha virt. eigenvalues -- 0.18876 0.19561 0.19596 0.19934 0.20446 Alpha virt. eigenvalues -- 0.21152 0.21376 0.21814 0.21938 0.22441 Alpha virt. eigenvalues -- 0.22958 0.23047 0.23814 0.24204 0.24609 Alpha virt. eigenvalues -- 0.25023 0.25410 0.25733 0.26956 0.27356 Alpha virt. eigenvalues -- 0.27827 0.28021 0.28796 0.29012 0.29963 Alpha virt. eigenvalues -- 0.30095 0.31024 0.31201 0.31801 0.32028 Alpha virt. eigenvalues -- 0.32488 0.33193 0.33508 0.33540 0.33836 Alpha virt. eigenvalues -- 0.34757 0.35250 0.35421 0.35997 0.36230 Alpha virt. eigenvalues -- 0.36920 0.37246 0.37326 0.37657 0.37891 Alpha virt. eigenvalues -- 0.38502 0.38822 0.39170 0.39573 0.39857 Alpha virt. eigenvalues -- 0.40313 0.40791 0.40917 0.41359 0.41820 Alpha virt. eigenvalues -- 0.42278 0.42297 0.42687 0.43075 0.43365 Alpha virt. eigenvalues -- 0.43525 0.43992 0.44296 0.44359 0.44839 Alpha virt. eigenvalues -- 0.45382 0.45795 0.45922 0.46391 0.46711 Alpha virt. eigenvalues -- 0.46820 0.47668 0.48493 0.48835 0.48963 Alpha virt. eigenvalues -- 0.49591 0.49976 0.50296 0.50548 0.50861 Alpha virt. eigenvalues -- 0.51597 0.52035 0.52259 0.53206 0.53444 Alpha virt. eigenvalues -- 0.54320 0.54471 0.56153 0.57241 0.58028 Alpha virt. eigenvalues -- 0.58462 0.58853 0.59398 0.59933 0.60669 Alpha virt. eigenvalues -- 0.61002 0.61408 0.61490 0.62190 0.63112 Alpha virt. eigenvalues -- 0.63497 0.63765 0.64822 0.65537 0.66102 Alpha virt. eigenvalues -- 0.66577 0.66704 0.67098 0.67557 0.68131 Alpha virt. eigenvalues -- 0.68354 0.68984 0.69742 0.70512 0.71500 Alpha virt. eigenvalues -- 0.71595 0.72215 0.72338 0.73487 0.74027 Alpha virt. eigenvalues -- 0.74405 0.75743 0.75924 0.76288 0.76867 Alpha virt. eigenvalues -- 0.77586 0.78512 0.78630 0.79130 0.79657 Alpha virt. eigenvalues -- 0.80699 0.81201 0.81979 0.82325 0.82850 Alpha virt. eigenvalues -- 0.83338 0.83997 0.84887 0.85038 0.86032 Alpha virt. eigenvalues -- 0.86381 0.87204 0.87927 0.88710 0.88929 Alpha virt. eigenvalues -- 0.89535 0.90860 0.91206 0.91707 0.92424 Alpha virt. eigenvalues -- 0.93027 0.93683 0.93995 0.94789 0.94831 Alpha virt. eigenvalues -- 0.95654 0.96419 0.96613 0.97173 0.97323 Alpha virt. eigenvalues -- 0.97931 0.98535 0.99298 0.99454 1.00495 Alpha virt. eigenvalues -- 1.00703 1.01659 1.02013 1.02345 1.02667 Alpha virt. eigenvalues -- 1.04344 1.04721 1.05109 1.05238 1.05578 Alpha virt. eigenvalues -- 1.06280 1.07038 1.07608 1.08408 1.09138 Alpha virt. eigenvalues -- 1.10294 1.10589 1.11728 1.12195 1.13052 Alpha virt. eigenvalues -- 1.13549 1.14023 1.15002 1.15237 1.16447 Alpha virt. eigenvalues -- 1.17182 1.17841 1.18231 1.18406 1.19397 Alpha virt. eigenvalues -- 1.20554 1.20908 1.21348 1.21805 1.22031 Alpha virt. eigenvalues -- 1.23241 1.23640 1.24119 1.24384 1.24802 Alpha virt. eigenvalues -- 1.26323 1.26826 1.27010 1.28606 1.29232 Alpha virt. eigenvalues -- 1.29918 1.30128 1.30632 1.31310 1.31790 Alpha virt. eigenvalues -- 1.32151 1.32920 1.33411 1.33799 1.34387 Alpha virt. eigenvalues -- 1.34839 1.35373 1.35926 1.36487 1.37330 Alpha virt. eigenvalues -- 1.37820 1.38082 1.38577 1.39382 1.39761 Alpha virt. eigenvalues -- 1.40040 1.40453 1.41484 1.41857 1.42305 Alpha virt. eigenvalues -- 1.43129 1.43597 1.45027 1.45541 1.46046 Alpha virt. eigenvalues -- 1.46602 1.47408 1.47762 1.48259 1.48608 Alpha virt. eigenvalues -- 1.48993 1.49624 1.50321 1.51106 1.52121 Alpha virt. eigenvalues -- 1.52564 1.53283 1.53520 1.54699 1.54866 Alpha virt. eigenvalues -- 1.55445 1.55923 1.57099 1.58016 1.58172 Alpha virt. eigenvalues -- 1.58683 1.59555 1.59744 1.61440 1.61995 Alpha virt. eigenvalues -- 1.62242 1.63904 1.64316 1.65419 1.65668 Alpha virt. eigenvalues -- 1.66545 1.66751 1.66852 1.68197 1.68367 Alpha virt. eigenvalues -- 1.70090 1.70686 1.72895 1.72913 1.73467 Alpha virt. eigenvalues -- 1.74586 1.75530 1.76531 1.77479 1.78436 Alpha virt. eigenvalues -- 1.79309 1.80817 1.81402 1.82196 1.83586 Alpha virt. eigenvalues -- 1.84156 1.84310 1.84793 1.86309 1.87168 Alpha virt. eigenvalues -- 1.88161 1.88278 1.89396 1.90253 1.90760 Alpha virt. eigenvalues -- 1.91130 1.91486 1.92649 1.94335 1.94853 Alpha virt. eigenvalues -- 1.95508 1.97088 1.97507 1.98034 1.99110 Alpha virt. eigenvalues -- 1.99555 2.00350 2.02454 2.03121 2.03806 Alpha virt. eigenvalues -- 2.04738 2.06055 2.06288 2.06745 2.07691 Alpha virt. eigenvalues -- 2.10154 2.10703 2.12110 2.12957 2.13790 Alpha virt. eigenvalues -- 2.14780 2.15140 2.16415 2.16688 2.16888 Alpha virt. eigenvalues -- 2.17320 2.17900 2.18412 2.18619 2.19332 Alpha virt. eigenvalues -- 2.19847 2.20489 2.21900 2.23668 2.24217 Alpha virt. eigenvalues -- 2.25194 2.25757 2.26187 2.27549 2.28340 Alpha virt. eigenvalues -- 2.28800 2.29957 2.30603 2.32024 2.32686 Alpha virt. eigenvalues -- 2.33782 2.34471 2.34887 2.36744 2.37160 Alpha virt. eigenvalues -- 2.37961 2.39326 2.40417 2.40933 2.41602 Alpha virt. eigenvalues -- 2.42993 2.45193 2.46020 2.48215 2.49084 Alpha virt. eigenvalues -- 2.49948 2.51075 2.52176 2.53561 2.54435 Alpha virt. eigenvalues -- 2.54821 2.56436 2.57692 2.58899 2.59295 Alpha virt. eigenvalues -- 2.60297 2.62499 2.63520 2.63860 2.65163 Alpha virt. eigenvalues -- 2.65762 2.66451 2.66963 2.67696 2.68414 Alpha virt. eigenvalues -- 2.69187 2.70229 2.70726 2.71709 2.72143 Alpha virt. eigenvalues -- 2.72865 2.73738 2.74022 2.75075 2.75287 Alpha virt. eigenvalues -- 2.75771 2.76275 2.76622 2.76890 2.77978 Alpha virt. eigenvalues -- 2.78490 2.78847 2.80281 2.80576 2.81937 Alpha virt. eigenvalues -- 2.82236 2.82803 2.83070 2.83686 2.84246 Alpha virt. eigenvalues -- 2.85189 2.85440 2.86075 2.86335 2.86713 Alpha virt. eigenvalues -- 2.87705 2.88245 2.89147 2.89910 2.90643 Alpha virt. eigenvalues -- 2.91654 2.92000 2.92766 2.93539 2.93891 Alpha virt. eigenvalues -- 2.95496 2.95864 2.96186 2.96709 2.97681 Alpha virt. eigenvalues -- 2.97961 2.98388 2.99500 2.99780 3.00784 Alpha virt. eigenvalues -- 3.00885 3.01386 3.02191 3.02510 3.03101 Alpha virt. eigenvalues -- 3.03264 3.03776 3.03917 3.04471 3.05293 Alpha virt. eigenvalues -- 3.05902 3.06484 3.07128 3.07323 3.07925 Alpha virt. eigenvalues -- 3.08298 3.08981 3.10045 3.11122 3.11901 Alpha virt. eigenvalues -- 3.12199 3.13029 3.13176 3.13380 3.14095 Alpha virt. eigenvalues -- 3.14551 3.15043 3.15840 3.16322 3.17049 Alpha virt. eigenvalues -- 3.17542 3.18327 3.18548 3.19729 3.19969 Alpha virt. eigenvalues -- 3.20818 3.21270 3.21663 3.22058 3.22513 Alpha virt. eigenvalues -- 3.23856 3.24244 3.25098 3.25861 3.26644 Alpha virt. eigenvalues -- 3.26977 3.27051 3.27381 3.28313 3.28650 Alpha virt. eigenvalues -- 3.29263 3.30035 3.30571 3.30986 3.31763 Alpha virt. eigenvalues -- 3.32087 3.33420 3.33834 3.34448 3.34670 Alpha virt. eigenvalues -- 3.35353 3.36199 3.36879 3.37714 3.38081 Alpha virt. eigenvalues -- 3.39099 3.39203 3.39597 3.40475 3.41779 Alpha virt. eigenvalues -- 3.42306 3.42382 3.43782 3.44453 3.44740 Alpha virt. eigenvalues -- 3.44995 3.45743 3.46357 3.46502 3.47189 Alpha virt. eigenvalues -- 3.47977 3.48958 3.49556 3.49685 3.50081 Alpha virt. eigenvalues -- 3.51110 3.51282 3.51862 3.52923 3.53247 Alpha virt. eigenvalues -- 3.54113 3.54919 3.55808 3.56044 3.57269 Alpha virt. eigenvalues -- 3.57963 3.58614 3.59265 3.60350 3.60546 Alpha virt. eigenvalues -- 3.61768 3.62243 3.62812 3.63516 3.64503 Alpha virt. eigenvalues -- 3.64895 3.66271 3.66995 3.67203 3.67883 Alpha virt. eigenvalues -- 3.69236 3.69696 3.70296 3.70940 3.71862 Alpha virt. eigenvalues -- 3.72149 3.73290 3.73808 3.74189 3.74841 Alpha virt. eigenvalues -- 3.76035 3.76267 3.77123 3.77649 3.78793 Alpha virt. eigenvalues -- 3.79088 3.80194 3.80405 3.80621 3.80975 Alpha virt. eigenvalues -- 3.81517 3.83153 3.83518 3.84230 3.84454 Alpha virt. eigenvalues -- 3.84979 3.85541 3.85889 3.87234 3.87844 Alpha virt. eigenvalues -- 3.88104 3.88394 3.89208 3.89598 3.90786 Alpha virt. eigenvalues -- 3.91237 3.91791 3.92939 3.93452 3.94720 Alpha virt. eigenvalues -- 3.94966 3.96026 3.96303 3.97367 3.97962 Alpha virt. eigenvalues -- 3.98281 3.98804 3.99490 4.01174 4.02677 Alpha virt. eigenvalues -- 4.03083 4.03754 4.04321 4.04550 4.05315 Alpha virt. eigenvalues -- 4.06124 4.06920 4.07550 4.08086 4.09196 Alpha virt. eigenvalues -- 4.09647 4.10209 4.10580 4.11609 4.11838 Alpha virt. eigenvalues -- 4.12740 4.13678 4.15170 4.15737 4.15984 Alpha virt. eigenvalues -- 4.16625 4.17264 4.18722 4.19411 4.19819 Alpha virt. eigenvalues -- 4.20360 4.21200 4.21335 4.22160 4.23033 Alpha virt. eigenvalues -- 4.23549 4.23770 4.23977 4.24726 4.25688 Alpha virt. eigenvalues -- 4.26125 4.26615 4.27110 4.28305 4.28555 Alpha virt. eigenvalues -- 4.28970 4.30471 4.30762 4.31319 4.32567 Alpha virt. eigenvalues -- 4.33251 4.34623 4.34947 4.35995 4.36706 Alpha virt. eigenvalues -- 4.37634 4.38048 4.38923 4.40820 4.41969 Alpha virt. eigenvalues -- 4.42664 4.43760 4.44863 4.45406 4.47470 Alpha virt. eigenvalues -- 4.49049 4.49920 4.50324 4.50851 4.51612 Alpha virt. eigenvalues -- 4.52260 4.52487 4.53316 4.53633 4.55460 Alpha virt. eigenvalues -- 4.56922 4.57203 4.59401 4.59652 4.61810 Alpha virt. eigenvalues -- 4.62526 4.63673 4.65105 4.65784 4.66858 Alpha virt. eigenvalues -- 4.68202 4.68438 4.68978 4.70243 4.70865 Alpha virt. eigenvalues -- 4.71185 4.71493 4.72094 4.72933 4.73551 Alpha virt. eigenvalues -- 4.74070 4.75713 4.76821 4.77075 4.77684 Alpha virt. eigenvalues -- 4.80212 4.80839 4.81732 4.82447 4.84502 Alpha virt. eigenvalues -- 4.86575 4.86896 4.88619 4.90170 4.90670 Alpha virt. eigenvalues -- 4.91820 4.93380 4.94447 4.95255 4.95981 Alpha virt. eigenvalues -- 4.95995 4.97468 4.98101 4.99742 5.00319 Alpha virt. eigenvalues -- 5.01540 5.02405 5.02962 5.04651 5.05576 Alpha virt. eigenvalues -- 5.07638 5.11141 5.11395 5.12645 5.13136 Alpha virt. eigenvalues -- 5.14167 5.14550 5.16679 5.17705 5.18852 Alpha virt. eigenvalues -- 5.19662 5.20609 5.22692 5.23566 5.24971 Alpha virt. eigenvalues -- 5.25748 5.26609 5.26806 5.29330 5.30295 Alpha virt. eigenvalues -- 5.30963 5.31332 5.32716 5.33305 5.34821 Alpha virt. eigenvalues -- 5.36001 5.37229 5.38187 5.38484 5.40499 Alpha virt. eigenvalues -- 5.42048 5.43049 5.44462 5.46008 5.47791 Alpha virt. eigenvalues -- 5.50500 5.51288 5.52777 5.53932 5.54252 Alpha virt. eigenvalues -- 5.55015 5.56306 5.57541 5.59359 5.60833 Alpha virt. eigenvalues -- 5.62424 5.63573 5.64637 5.67168 5.68121 Alpha virt. eigenvalues -- 5.69724 5.70426 5.73417 5.75348 5.75981 Alpha virt. eigenvalues -- 5.78962 5.80603 5.84723 5.86862 5.89110 Alpha virt. eigenvalues -- 5.92319 5.94182 5.97256 6.01619 6.04957 Alpha virt. eigenvalues -- 6.05838 6.09486 6.10079 6.19749 6.24242 Alpha virt. eigenvalues -- 6.25750 6.31600 6.35532 6.41221 6.43176 Alpha virt. eigenvalues -- 6.49424 6.58441 6.66708 6.69778 6.78813 Alpha virt. eigenvalues -- 6.81609 6.84251 6.85293 6.89590 6.90742 Alpha virt. eigenvalues -- 6.91225 6.93583 7.08792 7.16565 7.28500 Alpha virt. eigenvalues -- 7.30831 7.42133 7.47300 7.48217 7.58018 Alpha virt. eigenvalues -- 8.13297 8.13333 8.16944 8.19677 8.27317 Alpha virt. eigenvalues -- 10.78275 10.82402 10.97608 22.63464 22.79840 Alpha virt. eigenvalues -- 22.99522 23.06583 23.11250 23.13586 23.15293 Alpha virt. eigenvalues -- 23.20808 23.22391 23.25801 23.27929 23.29440 Alpha virt. eigenvalues -- 23.34900 23.40854 23.49988 23.55599 24.02125 Alpha virt. eigenvalues -- 24.05884 24.83789 44.24927 44.31445 44.44822 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.358285 0.039473 0.238405 -0.270511 0.143788 0.299766 2 C 0.039473 6.335735 -0.376374 0.329719 -0.284639 0.153090 3 C 0.238405 -0.376374 5.806559 -0.018208 0.292775 -0.271742 4 C -0.270511 0.329719 -0.018208 5.525237 0.120115 0.174467 5 C 0.143788 -0.284639 0.292775 0.120115 5.259250 0.275429 6 C 0.299766 0.153090 -0.271742 0.174467 0.275429 5.162471 7 C -0.075124 0.225380 -0.041949 -0.002726 -0.002096 0.004355 8 O 0.037449 -0.138795 0.004549 -0.000435 0.000542 0.000931 9 C -0.004399 0.009558 0.000863 0.000149 -0.000070 0.000089 10 C 0.000649 -0.007622 0.003875 -0.000362 0.000154 -0.000318 11 C 0.028667 0.052860 -0.085963 0.011958 -0.003306 0.002467 12 C -0.008412 -0.038669 -0.006715 -0.004511 0.001514 -0.000820 13 O 0.005327 -0.161271 0.371691 -0.078901 0.011557 -0.002011 14 H 0.437324 -0.064370 0.017858 -0.007653 0.013922 -0.037402 15 H -0.012808 0.042714 -0.112427 0.455744 -0.076952 0.024590 16 H 0.009204 -0.004113 0.011436 -0.037077 0.427194 -0.037668 17 H -0.000155 0.000060 -0.000010 -0.000006 0.000000 0.000004 18 H 0.002162 -0.003363 0.000968 -0.000105 0.000015 0.000065 19 H -0.001292 0.003746 -0.000084 0.000014 -0.000011 -0.000088 20 H -0.000478 0.005474 -0.000470 0.000097 -0.000015 0.000032 21 H -0.044862 0.012854 -0.004748 0.012233 -0.040525 0.434565 22 H 0.000955 -0.003106 0.000335 -0.000022 0.000005 0.000019 23 H -0.002689 0.007082 -0.003055 0.005036 -0.000947 0.000880 24 C 0.002218 -0.027622 0.021921 -0.004393 0.001372 -0.000779 25 C -0.000095 0.002476 -0.001181 0.000572 -0.000135 0.000056 26 C -0.000136 -0.002944 0.004303 0.000245 0.000005 -0.000006 27 C 0.000040 -0.000906 0.000232 -0.000295 0.000065 -0.000016 28 H -0.000122 0.000215 0.000086 0.001169 -0.000146 0.000040 29 C 0.000009 -0.000112 -0.000188 -0.000043 0.000003 -0.000001 30 H -0.000001 -0.000185 0.000224 0.000003 0.000000 -0.000000 31 C -0.000003 0.000065 0.000094 0.000025 -0.000003 0.000001 32 H 0.000000 -0.000003 -0.000001 -0.000003 0.000000 -0.000000 33 H 0.000000 0.000001 -0.000003 -0.000000 0.000000 -0.000000 34 H 0.001161 0.009670 -0.028433 -0.014157 0.004044 -0.000784 35 Cl -0.000551 0.000695 -0.005824 -0.005813 -0.005858 0.000631 36 H 0.005281 -0.073055 0.007975 0.000537 -0.000291 0.000747 37 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 40 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 41 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.075124 0.037449 -0.004399 0.000649 0.028667 -0.008412 2 C 0.225380 -0.138795 0.009558 -0.007622 0.052860 -0.038669 3 C -0.041949 0.004549 0.000863 0.003875 -0.085963 -0.006715 4 C -0.002726 -0.000435 0.000149 -0.000362 0.011958 -0.004511 5 C -0.002096 0.000542 -0.000070 0.000154 -0.003306 0.001514 6 C 0.004355 0.000931 0.000089 -0.000318 0.002467 -0.000820 7 C 4.859847 0.327557 -0.036169 -0.025344 0.206356 -0.004205 8 O 0.327557 8.042312 0.287046 -0.064738 -0.095814 0.022440 9 C -0.036169 0.287046 4.708054 0.294058 -0.074186 0.008725 10 C -0.025344 -0.064738 0.294058 4.989872 0.295205 -0.030648 11 C 0.206356 -0.095814 -0.074186 0.295205 5.288845 0.067907 12 C -0.004205 0.022440 0.008725 -0.030648 0.067907 5.482916 13 O 0.004762 -0.000117 0.000361 0.001401 0.027712 -0.017946 14 H -0.015351 0.028188 -0.001284 -0.000123 0.002244 -0.000121 15 H -0.001337 0.000009 -0.000001 -0.000015 0.000826 0.000555 16 H 0.000241 0.000001 0.000000 0.000001 -0.000022 -0.000006 17 H 0.009880 0.004870 -0.019832 0.409050 -0.031609 -0.000366 18 H -0.005856 0.007106 -0.029408 0.414042 -0.045777 0.011306 19 H 0.009915 -0.040841 0.404615 -0.014659 0.005887 -0.000974 20 H -0.025043 0.002906 -0.000058 -0.033138 0.434261 -0.018721 21 H -0.000347 -0.000151 0.000007 -0.000011 -0.000008 0.000012 22 H -0.017737 -0.036714 0.421203 -0.057558 -0.000859 0.003612 23 H -0.009493 0.000918 0.000321 -0.003582 -0.033218 0.405348 24 C 0.016689 -0.000940 0.001231 0.008347 -0.022794 0.166406 25 C -0.001458 0.000046 -0.000027 0.000865 0.009563 -0.014372 26 C -0.000946 0.000144 0.000202 -0.003150 -0.025236 -0.098714 27 C 0.000365 0.000000 -0.000001 0.000225 -0.003348 -0.031281 28 H 0.000061 0.000001 0.000009 0.000008 0.000515 -0.003125 29 C 0.000012 0.000000 -0.000025 0.000307 -0.001125 0.015089 30 H -0.000330 0.000012 0.000145 -0.000953 -0.000707 -0.001715 31 C -0.000054 0.000000 -0.000001 0.000057 -0.000378 -0.002660 32 H 0.000000 -0.000000 0.000000 -0.000002 0.000023 -0.000519 33 H 0.000002 -0.000000 0.000000 -0.000004 0.000128 -0.000621 34 H -0.004483 -0.000003 -0.000026 0.000036 -0.001306 0.002745 35 Cl 0.001092 -0.000000 0.000003 -0.000000 -0.000140 -0.014352 36 H 0.404369 -0.029088 0.000648 0.006513 -0.043312 0.004693 37 O 0.000000 0.000000 0.000000 -0.000000 -0.000004 0.000092 38 C -0.000000 0.000000 0.000000 -0.000000 0.000001 0.000074 39 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000001 40 H -0.000000 0.000000 -0.000000 0.000000 -0.000001 0.000007 41 H -0.000000 -0.000000 0.000000 -0.000000 0.000002 -0.000009 13 14 15 16 17 18 1 C 0.005327 0.437324 -0.012808 0.009204 -0.000155 0.002162 2 C -0.161271 -0.064370 0.042714 -0.004113 0.000060 -0.003363 3 C 0.371691 0.017858 -0.112427 0.011436 -0.000010 0.000968 4 C -0.078901 -0.007653 0.455744 -0.037077 -0.000006 -0.000105 5 C 0.011557 0.013922 -0.076952 0.427194 0.000000 0.000015 6 C -0.002011 -0.037402 0.024590 -0.037668 0.000004 0.000065 7 C 0.004762 -0.015351 -0.001337 0.000241 0.009880 -0.005856 8 O -0.000117 0.028188 0.000009 0.000001 0.004870 0.007106 9 C 0.000361 -0.001284 -0.000001 0.000000 -0.019832 -0.029408 10 C 0.001401 -0.000123 -0.000015 0.000001 0.409050 0.414042 11 C 0.027712 0.002244 0.000826 -0.000022 -0.031609 -0.045777 12 C -0.017946 -0.000121 0.000555 -0.000006 -0.000366 0.011306 13 O 7.966415 -0.000119 -0.004317 -0.000185 -0.000035 -0.000044 14 H -0.000119 0.484688 -0.000064 -0.000247 -0.000014 0.000573 15 H -0.004317 -0.000064 0.542965 -0.008044 -0.000000 0.000002 16 H -0.000185 -0.000247 -0.008044 0.494783 -0.000000 -0.000000 17 H -0.000035 -0.000014 -0.000000 -0.000000 0.545433 -0.018195 18 H -0.000044 0.000573 0.000002 -0.000000 -0.018195 0.562407 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-0.014659 -0.033138 -0.000011 -0.057558 -0.003582 0.008347 11 C 0.005887 0.434261 -0.000008 -0.000859 -0.033218 -0.022794 12 C -0.000974 -0.018721 0.000012 0.003612 0.405348 0.166406 13 O 0.000007 -0.000949 0.000012 -0.000023 -0.013818 0.008904 14 H -0.001322 -0.000046 -0.004190 0.000556 -0.000051 0.000064 15 H 0.000000 0.000002 0.000006 0.000000 0.000124 -0.001601 16 H -0.000000 -0.000000 -0.003931 0.000000 0.000002 0.000015 17 H 0.001350 -0.006703 0.000000 -0.003292 0.000180 0.001136 18 H -0.012203 0.005092 -0.000004 0.008693 0.001458 -0.003195 19 H 0.596527 -0.000219 0.000003 -0.048354 -0.000060 0.000039 20 H -0.000219 0.565294 -0.000000 0.002648 0.002728 -0.012406 21 H 0.000003 -0.000000 0.494428 -0.000000 -0.000001 -0.000004 22 H -0.048354 0.002648 -0.000000 0.638123 0.000098 -0.000489 23 H -0.000060 0.002728 -0.000001 0.000098 0.476182 -0.022598 24 C 0.000039 -0.012406 -0.000004 -0.000489 -0.022598 5.385403 25 C -0.000006 0.000561 0.000000 0.000022 -0.005634 0.215250 26 C -0.000012 -0.000799 -0.000000 0.000139 0.013492 0.275602 27 C 0.000000 -0.000128 -0.000000 -0.000002 -0.001219 0.073971 28 H -0.000000 0.000032 0.000000 0.000000 0.004016 -0.041380 29 C -0.000001 0.001281 -0.000000 0.000023 -0.001199 0.051913 30 H -0.000013 0.002188 -0.000000 0.000155 0.000217 -0.019000 31 C -0.000000 -0.000005 0.000000 0.000001 0.000584 -0.119469 32 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000073 0.012494 33 H 0.000000 0.000010 -0.000000 -0.000001 0.000000 0.007906 34 H -0.000000 -0.000224 -0.000008 0.000001 -0.000309 -0.000299 35 Cl 0.000000 0.000002 0.000002 -0.000000 -0.000665 0.023220 36 H -0.001506 -0.007955 0.000010 0.005894 0.000676 -0.000167 37 O -0.000000 0.000000 0.000000 -0.000000 0.000001 -0.001938 38 C -0.000000 0.000001 0.000000 0.000000 0.000000 0.000858 39 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000074 40 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000412 41 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000090 25 26 27 28 29 30 1 C -0.000095 -0.000136 0.000040 -0.000122 0.000009 -0.000001 2 C 0.002476 -0.002944 -0.000906 0.000215 -0.000112 -0.000185 3 C -0.001181 0.004303 0.000232 0.000086 -0.000188 0.000224 4 C 0.000572 0.000245 -0.000295 0.001169 -0.000043 0.000003 5 C -0.000135 0.000005 0.000065 -0.000146 0.000003 0.000000 6 C 0.000056 -0.000006 -0.000016 0.000040 -0.000001 -0.000000 7 C -0.001458 -0.000946 0.000365 0.000061 0.000012 -0.000330 8 O 0.000046 0.000144 0.000000 0.000001 0.000000 0.000012 9 C -0.000027 0.000202 -0.000001 0.000009 -0.000025 0.000145 10 C 0.000865 -0.003150 0.000225 0.000008 0.000307 -0.000953 11 C 0.009563 -0.025236 -0.003348 0.000515 -0.001125 -0.000707 12 C -0.014372 -0.098714 -0.031281 -0.003125 0.015089 -0.001715 13 O 0.001609 -0.000111 0.000633 -0.000725 0.000116 -0.000092 14 H -0.000001 0.000001 0.000000 -0.000000 0.000000 0.000000 15 H 0.000556 -0.000041 -0.000196 0.000118 -0.000006 -0.000001 16 H -0.000003 0.000000 0.000000 -0.000001 0.000000 0.000000 17 H 0.000247 0.000187 -0.000004 0.000001 -0.000117 0.000344 18 H 0.000168 0.000832 -0.000049 0.000020 0.000034 0.000057 19 H -0.000006 -0.000012 0.000000 -0.000000 -0.000001 -0.000013 20 H 0.000561 -0.000799 -0.000128 0.000032 0.001281 0.002188 21 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000022 0.000139 -0.000002 0.000000 0.000023 0.000155 23 H -0.005634 0.013492 -0.001219 0.004016 -0.001199 0.000217 24 C 0.215250 0.275602 0.073971 -0.041380 0.051913 -0.019000 25 C 5.207541 0.013598 0.304473 0.425645 -0.095604 0.001385 26 C 0.013598 5.307500 -0.100535 0.008991 0.228794 0.407440 27 C 0.304473 -0.100535 5.173934 -0.031835 0.091325 0.001898 28 H 0.425645 0.008991 -0.031835 0.483434 -0.004101 -0.000270 29 C -0.095604 0.228794 0.091325 -0.004101 5.331392 -0.010877 30 H 0.001385 0.407440 0.001898 -0.000270 -0.010877 0.461775 31 C 0.067659 0.143441 0.287008 0.012222 0.176429 0.000969 32 H -0.031759 -0.006037 0.435845 -0.006587 0.016504 0.000058 33 H -0.000040 -0.024822 0.003385 0.000025 0.432636 -0.002589 34 H 0.000429 0.000805 0.000394 -0.000566 -0.000174 0.000120 35 Cl -0.038017 0.004719 0.031114 0.006596 0.000484 0.000100 36 H 0.000127 0.000759 -0.000017 0.000003 0.000011 0.000208 37 O 0.001858 0.013222 -0.050644 -0.000134 -0.081905 -0.000075 38 C -0.000302 -0.005719 0.001767 0.000022 -0.007385 -0.000093 39 H 0.000105 0.000505 -0.001067 0.000000 -0.000936 0.000002 40 H -0.000474 -0.002587 0.002859 -0.000003 0.004736 -0.000030 41 H -0.000009 -0.001397 0.001249 -0.000001 0.003542 0.000009 31 32 33 34 35 36 1 C -0.000003 0.000000 0.000000 0.001161 -0.000551 0.005281 2 C 0.000065 -0.000003 0.000001 0.009670 0.000695 -0.073055 3 C 0.000094 -0.000001 -0.000003 -0.028433 -0.005824 0.007975 4 C 0.000025 -0.000003 -0.000000 -0.014157 -0.005813 0.000537 5 C -0.000003 0.000000 0.000000 0.004044 -0.005858 -0.000291 6 C 0.000001 -0.000000 -0.000000 -0.000784 0.000631 0.000747 7 C -0.000054 0.000000 0.000002 -0.004483 0.001092 0.404369 8 O 0.000000 -0.000000 -0.000000 -0.000003 -0.000000 -0.029088 9 C -0.000001 0.000000 0.000000 -0.000026 0.000003 0.000648 10 C 0.000057 -0.000002 -0.000004 0.000036 -0.000000 0.006513 11 C -0.000378 0.000023 0.000128 -0.001306 -0.000140 -0.043312 12 C -0.002660 -0.000519 -0.000621 0.002745 -0.014352 0.004693 13 O 0.000076 0.000000 -0.000002 0.315096 -0.054702 0.004503 14 H -0.000000 0.000000 0.000000 0.000040 -0.000002 0.001774 15 H 0.000015 -0.000003 -0.000000 0.000249 0.040961 0.000081 16 H -0.000000 0.000000 0.000000 -0.000021 -0.000182 -0.000000 17 H -0.000012 0.000000 0.000002 0.000001 -0.000000 -0.000216 18 H 0.000018 -0.000001 -0.000001 0.000001 -0.000000 0.000577 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.001506 20 H -0.000005 -0.000000 0.000010 -0.000224 0.000002 -0.007955 21 H 0.000000 -0.000000 -0.000000 -0.000008 0.000002 0.000010 22 H 0.000001 -0.000000 -0.000001 0.000001 -0.000000 0.005894 23 H 0.000584 -0.000073 0.000000 -0.000309 -0.000665 0.000676 24 C -0.119469 0.012494 0.007906 -0.000299 0.023220 -0.000167 25 C 0.067659 -0.031759 -0.000040 0.000429 -0.038017 0.000127 26 C 0.143441 -0.006037 -0.024822 0.000805 0.004719 0.000759 27 C 0.287008 0.435845 0.003385 0.000394 0.031114 -0.000017 28 H 0.012222 -0.006587 0.000025 -0.000566 0.006596 0.000003 29 C 0.176429 0.016504 0.432636 -0.000174 0.000484 0.000011 30 H 0.000969 0.000058 -0.002589 0.000120 0.000100 0.000208 31 C 4.900248 -0.067933 -0.038235 -0.000017 -0.006421 0.000008 32 H -0.067933 0.485118 -0.000015 0.000009 0.000777 -0.000000 33 H -0.038235 -0.000015 0.470758 -0.000003 0.000008 -0.000001 34 H -0.000017 0.000009 -0.000003 0.392496 0.089947 0.000171 35 Cl -0.006421 0.000777 0.000008 0.089947 17.753127 0.000005 36 H 0.000008 -0.000000 -0.000001 0.000171 0.000005 0.601127 37 O 0.404103 0.010508 -0.007797 -0.000000 -0.000020 0.000000 38 C -0.056549 -0.000433 0.003540 -0.000000 -0.000018 0.000000 39 H 0.003209 -0.000214 -0.000504 -0.000000 0.000000 0.000000 40 H -0.008603 0.000168 0.001617 0.000000 0.000001 0.000000 41 H -0.007117 0.000120 0.000966 -0.000000 0.000000 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000001 -0.000000 -0.000001 0.000002 12 C 0.000092 0.000074 -0.000001 0.000007 -0.000009 13 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H 0.000000 0.000001 0.000000 -0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.001938 0.000858 -0.000074 0.000412 0.000090 25 C 0.001858 -0.000302 0.000105 -0.000474 -0.000009 26 C 0.013222 -0.005719 0.000505 -0.002587 -0.001397 27 C -0.050644 0.001767 -0.001067 0.002859 0.001249 28 H -0.000134 0.000022 0.000000 -0.000003 -0.000001 29 C -0.081905 -0.007385 -0.000936 0.004736 0.003542 30 H -0.000075 -0.000093 0.000002 -0.000030 0.000009 31 C 0.404103 -0.056549 0.003209 -0.008603 -0.007117 32 H 0.010508 -0.000433 -0.000214 0.000168 0.000120 33 H -0.007797 0.003540 -0.000504 0.001617 0.000966 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000020 -0.000018 0.000000 0.000001 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.815326 0.231120 -0.027229 -0.036779 -0.036411 38 C 0.231120 4.763769 0.404168 0.408883 0.410148 39 H -0.027229 0.404168 0.517700 -0.018900 -0.018577 40 H -0.036779 0.408883 -0.018900 0.541693 -0.032113 41 H -0.036411 0.410148 -0.018577 -0.032113 0.538959 Mulliken charges: 1 1 C -0.188524 2 C -0.043721 3 C 0.173226 4 C -0.192098 5 C -0.136754 6 C -0.183058 7 C 0.199165 8 O -0.359394 9 C 0.028199 10 C -0.182435 11 C 0.033687 12 C 0.106041 13 O -0.384814 14 H 0.145127 15 H 0.108298 16 H 0.148622 17 H 0.107819 18 H 0.102603 19 H 0.099541 20 H 0.084749 21 H 0.144656 22 H 0.085675 23 H 0.179266 24 C 0.003689 25 C -0.065698 26 C -0.151733 27 C -0.189241 28 H 0.145767 29 C -0.150843 30 H 0.159623 31 C 0.311227 32 H 0.151958 33 H 0.153653 34 H 0.233400 35 Cl -0.820918 36 H 0.108910 37 O -0.233293 38 C -0.153854 39 H 0.141812 40 H 0.139115 41 H 0.140548 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043397 2 C -0.043721 3 C 0.173226 4 C -0.083800 5 C 0.011868 6 C -0.038402 7 C 0.308075 8 O -0.359394 9 C 0.213415 10 C 0.027988 11 C 0.118436 12 C 0.285307 13 O -0.151414 24 C 0.003689 25 C 0.080069 26 C 0.007890 27 C -0.037283 29 C 0.002810 31 C 0.311227 35 Cl -0.820918 37 O -0.233293 38 C 0.267622 Electronic spatial extent (au): = 8736.5156 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.6270 Y= 16.2890 Z= 3.1267 Tot= 18.2559 Quadrupole moment (field-independent basis, Debye-Ang): XX= -95.1738 YY= -173.5750 ZZ= -135.2016 XY= -14.5989 XZ= 10.3546 YZ= -14.3593 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 39.4764 YY= -38.9249 ZZ= -0.5515 XY= -14.5989 XZ= 10.3546 YZ= -14.3593 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -356.7642 YYY= 394.9409 ZZZ= 25.2120 XYY= 47.5335 XXY= 77.6488 XXZ= -6.6893 XZZ= -25.1812 YZZ= 71.1625 YYZ= 50.8263 XYZ= 17.4868 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6027.6969 YYYY= -3857.0177 ZZZZ= -587.2338 XXXY= -163.0698 XXXZ= 401.1560 YYYX= -176.3244 YYYZ= -148.1190 ZZZX= -25.6011 ZZZY= -23.3142 XXYY= -1848.3606 XXZZ= -1388.7484 YYZZ= -664.6630 XXYZ= -49.3593 YYXZ= 2.9292 ZZXY= 10.8932 N-N= 1.902894309634D+03 E-N=-7.051389341724D+03 KE= 1.378342069604D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 591.824 28.314 366.318 24.884 -31.813 286.318 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53968 LenP2D= 109359. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034378 0.000024794 0.000008494 2 6 -0.000005565 0.000002978 -0.000016226 3 6 0.000002194 -0.000012889 0.000001237 4 6 0.000005114 0.000017319 0.000037060 5 6 -0.000020672 0.000037685 0.000058757 6 6 -0.000031683 0.000056831 0.000047201 7 6 -0.000017722 -0.000005566 -0.000064330 8 8 -0.000119442 0.000030280 -0.000113803 9 6 0.000053478 -0.000005876 -0.000044595 10 6 0.000063761 -0.000037896 0.000031778 11 6 0.000000228 0.000025277 -0.000004843 12 6 -0.000000509 0.000000260 -0.000008910 13 8 0.000020113 -0.000035045 -0.000020968 14 1 -0.000043384 0.000038235 -0.000002591 15 1 0.000014405 0.000003423 0.000046632 16 1 -0.000018094 0.000059130 0.000090670 17 1 0.000127624 -0.000060073 0.000092173 18 1 0.000098036 -0.000058962 -0.000062602 19 1 0.000053476 -0.000069151 -0.000070887 20 1 0.000004668 0.000042854 0.000043356 21 1 -0.000048867 0.000070993 0.000066749 22 1 0.000005286 -0.000010095 0.000071194 23 1 -0.000005990 -0.000011840 -0.000035642 24 6 -0.000011371 0.000001794 -0.000011521 25 6 0.000008104 -0.000020411 -0.000037979 26 6 -0.000004127 0.000026887 0.000013650 27 6 -0.000002444 -0.000029528 -0.000039299 28 1 0.000004091 -0.000037340 -0.000059758 29 6 -0.000016713 0.000018808 0.000015213 30 1 -0.000019594 0.000043786 0.000037294 31 6 0.000003503 -0.000005933 -0.000013830 32 1 0.000012718 -0.000046719 -0.000062639 33 1 -0.000012056 0.000037713 0.000037318 34 1 0.000016297 -0.000031792 -0.000022612 35 17 0.000015611 -0.000035912 -0.000022051 36 1 -0.000061572 -0.000051210 -0.000004273 37 8 -0.000001295 -0.000008391 -0.000024303 38 6 -0.000006581 0.000010623 0.000000843 39 1 -0.000000422 -0.000007961 -0.000005788 40 1 -0.000014521 -0.000011646 0.000039598 41 1 -0.000011705 0.000044564 0.000010232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127624 RMS 0.000040384 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 40 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 3.89678 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.107930 -0.327954 0.358724 2 6 0 2.891728 -0.312837 -0.314643 3 6 0 2.205597 -1.521068 -0.495571 4 6 0 2.723430 -2.717264 -0.004929 5 6 0 3.944973 -2.710673 0.656912 6 6 0 4.639124 -1.519696 0.842170 7 6 0 2.293646 0.938861 -0.901263 8 8 0 3.137325 2.058375 -0.643418 9 6 0 2.362897 3.171888 -0.205290 10 6 0 1.177588 2.560697 0.524802 11 6 0 0.860438 1.354748 -0.397781 12 6 0 0.091723 0.350679 0.337368 13 8 0 1.011642 -1.439485 -1.133439 14 1 0 4.636227 0.603330 0.497080 15 1 0 2.164473 -3.631577 -0.145549 16 1 0 4.352339 -3.641078 1.029397 17 1 0 0.325989 3.230208 0.616110 18 1 0 1.472503 2.222383 1.517813 19 1 0 2.991935 3.790030 0.432081 20 1 0 0.303186 1.722591 -1.254643 21 1 0 5.589047 -1.517456 1.358488 22 1 0 2.026786 3.766227 -1.061298 23 1 0 0.640526 -0.206447 1.087350 24 6 0 -1.277924 0.156919 0.308805 25 6 0 -1.858365 -0.763093 1.232468 26 6 0 -2.141187 0.819043 -0.607821 27 6 0 -3.202114 -0.984264 1.256233 28 1 0 -1.210219 -1.284949 1.921467 29 6 0 -3.487852 0.588845 -0.603871 30 1 0 -1.731969 1.510497 -1.328192 31 6 0 -4.036041 -0.316367 0.333879 32 1 0 -3.652823 -1.674302 1.953767 33 1 0 -4.122086 1.094757 -1.312996 34 1 0 0.449969 -2.260447 -0.994560 35 17 0 -0.794937 -3.741037 -0.676439 36 1 0 2.202350 0.799918 -1.982585 37 8 0 -5.323783 -0.602332 0.413193 38 6 0 -6.259628 0.006088 -0.495655 39 1 0 -7.227915 -0.394563 -0.218965 40 1 0 -6.255182 1.088009 -0.377190 41 1 0 -6.021344 -0.267205 -1.522010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390251 0.000000 3 C 2.402543 1.401190 0.000000 4 C 2.785298 2.430126 1.392754 0.000000 5 C 2.406829 2.793360 2.401834 1.389332 0.000000 6 C 1.391452 2.418288 2.776979 2.412806 1.390897 7 C 2.546372 1.506179 2.494713 3.788849 4.298127 8 O 2.764222 2.406461 3.701674 4.835876 5.008690 9 C 3.951221 3.526320 4.704556 5.903579 6.152308 10 C 4.118105 3.449658 4.331140 5.525135 5.955100 11 C 3.734968 2.629428 3.176371 4.495148 5.210987 12 C 4.073195 2.950492 2.943754 4.056516 4.931686 13 O 3.612347 2.339762 1.356119 2.415879 3.664111 14 H 1.079597 2.131087 3.377334 3.864861 3.389100 15 H 3.865908 3.401694 2.139732 1.080822 2.159210 16 H 3.389149 3.875179 3.380602 2.139301 1.081825 17 H 5.199022 4.472414 5.229090 6.442502 6.956492 18 H 3.846190 3.435031 4.313301 5.318240 5.584739 19 H 4.267155 4.171470 5.448544 6.527476 6.574038 20 H 4.613433 3.424488 3.836233 5.208808 6.047354 21 H 2.146661 3.394997 3.858145 3.392670 2.149176 22 H 4.807279 4.236081 5.320481 6.605822 6.970074 23 H 3.545215 2.654207 2.585211 3.440315 4.168429 24 C 5.407866 4.242094 3.949377 4.936618 5.968494 25 C 6.045614 5.015941 4.480673 5.132522 6.148420 26 C 6.426606 5.166946 4.937939 6.044290 7.148412 27 C 7.394120 6.328774 5.709669 6.301261 7.377027 28 H 5.625008 4.771913 4.191136 4.608267 5.496162 29 C 7.711226 6.449474 6.072793 7.061806 8.229415 30 H 6.350591 5.072515 5.038658 6.282959 7.347557 31 C 8.144017 6.958058 6.410720 7.181194 8.338683 32 H 8.036548 7.059067 6.351679 6.751360 7.777044 33 H 8.517741 7.222992 6.895672 7.943779 9.134510 34 H 4.352767 3.196507 1.969238 2.521245 3.891673 35 Cl 6.062904 5.047272 3.736867 3.725312 5.030529 36 H 3.222585 2.120259 2.756483 4.068564 4.725244 37 O 9.435859 8.252767 7.639469 8.330990 9.508645 38 C 10.408064 9.158700 8.601874 9.399616 10.622763 39 H 11.350750 10.120425 9.504560 10.221057 11.443992 40 H 10.485257 9.253770 8.854721 9.758799 10.933551 41 H 10.302574 8.994591 8.385005 9.207356 10.490268 6 7 8 9 10 6 C 0.000000 7 C 3.819074 0.000000 8 O 4.155113 1.425338 0.000000 9 C 5.318773 2.339997 1.425345 0.000000 10 C 5.360277 2.430966 2.336159 1.520377 0.000000 11 C 4.906973 1.574974 2.395756 2.365679 1.551147 12 C 4.942873 2.593961 3.626825 3.662230 2.469496 13 O 4.131355 2.711821 4.122338 4.894090 4.333446 14 H 2.150892 2.748750 2.380041 3.501263 3.974197 15 H 3.399931 4.634295 5.793950 6.806620 6.306153 16 H 2.148851 5.379731 6.062864 7.204085 6.985390 17 H 6.419955 3.379994 3.295939 2.197064 1.087107 18 H 4.948448 2.858956 2.733030 2.159501 1.089726 19 H 5.574459 3.224062 2.043641 1.088131 2.193561 20 H 5.805981 2.168189 2.918680 2.728372 2.152539 21 H 1.081176 4.690377 4.775472 5.902829 6.065256 22 H 6.195844 2.844437 2.079587 1.094970 2.165676 23 H 4.215866 2.828271 3.789325 4.006323 2.874366 24 C 6.173085 3.851209 4.900683 4.754988 3.443014 25 C 6.553026 4.968768 6.036270 5.947292 4.556905 26 C 7.317431 4.446145 5.422167 5.097517 3.915413 27 C 7.870398 6.209395 7.283874 7.097817 5.681860 28 H 5.952715 5.018985 6.054551 6.095379 4.737224 29 C 8.519667 5.799713 6.786314 6.407983 5.189261 30 H 7.381286 4.088351 4.947637 4.559502 3.605832 31 C 8.772962 6.570093 7.619166 7.307875 5.957841 32 H 8.367553 7.095091 8.172170 8.020971 6.581036 33 H 9.393557 6.430820 7.353635 6.899021 5.797674 34 H 4.633715 3.693701 5.098765 5.813133 5.106987 35 Cl 6.063791 5.611715 7.006922 7.614620 6.711608 36 H 4.392917 1.094029 2.061859 2.968299 3.230707 37 O 10.014245 7.882150 8.932308 8.585587 7.230838 38 C 11.086054 8.613541 9.619586 9.189915 7.929662 39 H 11.967395 9.638655 10.659984 10.232470 8.940874 40 H 11.268225 8.566176 9.446253 8.868111 7.630758 41 H 10.991072 8.424903 9.490072 9.157325 8.000693 11 12 13 14 15 11 C 0.000000 12 C 1.462710 0.000000 13 O 2.893405 2.492833 0.000000 14 H 3.952466 4.554323 4.468702 0.000000 15 H 5.160190 4.515292 2.666498 4.945399 0.000000 16 H 6.260071 5.879275 4.548090 4.287068 2.483414 17 H 2.197945 2.902458 5.033594 5.049040 7.144524 18 H 2.190186 2.608309 4.544316 3.697618 6.124903 19 H 3.341040 4.499926 5.806913 3.586500 7.489900 20 H 1.086301 2.112193 3.242734 4.805884 5.775950 21 H 5.804634 5.895183 5.212333 2.479440 4.296434 22 H 2.759684 4.167338 5.304259 4.386529 7.455539 23 H 2.165942 1.083535 2.567103 4.119440 3.946387 24 C 2.550813 1.383580 3.141765 5.933963 5.138992 25 C 3.812460 2.417548 3.780471 6.677397 5.129361 26 C 3.056279 2.469541 3.913764 6.870274 6.209703 27 C 4.971023 3.670933 4.865542 8.033453 6.146016 28 H 4.078545 2.622918 3.780608 6.306775 4.600844 29 C 4.420034 3.708909 4.963870 8.198351 7.069002 30 H 2.758713 2.728575 4.033327 6.686441 6.559103 31 C 5.225271 4.181315 5.375269 8.722426 7.047470 32 H 5.922368 4.553562 5.598501 8.718825 6.486832 33 H 5.072549 4.586234 5.727982 8.956892 7.951225 34 H 3.687040 2.953025 1.004362 5.286867 2.353792 35 Cl 5.365160 4.307681 2.961371 7.053241 3.008643 36 H 2.149458 3.168398 2.674651 3.480106 4.797320 37 O 6.537004 5.499244 6.574990 10.033068 8.097066 38 C 7.247330 6.415008 7.440955 10.957275 9.182628 39 H 8.277289 7.378482 8.355742 11.927547 9.934817 40 H 7.120647 6.429421 7.730904 10.937187 9.654985 41 H 7.159158 6.419397 7.140596 10.882020 8.956631 16 17 18 19 20 16 H 0.000000 17 H 7.974764 0.000000 18 H 6.550739 1.772927 0.000000 19 H 7.578183 2.730299 2.438237 0.000000 20 H 7.097987 2.402737 3.050181 3.787970 0.000000 21 H 2.479419 7.126795 5.563966 5.981022 6.728052 22 H 8.040359 2.448209 3.056549 1.778274 2.680416 23 H 5.057430 3.483044 2.603209 4.682983 3.052854 24 C 6.829634 3.480241 3.645914 5.607708 2.719487 25 C 6.848129 4.593229 4.482095 6.700519 4.127548 26 C 8.046057 3.660421 4.421135 6.021386 2.685095 27 C 8.011234 5.533448 5.674774 7.863800 5.091041 28 H 6.106487 4.944748 4.434108 6.755130 4.628538 29 C 9.056953 4.796930 5.636941 7.301261 4.010094 30 H 8.313589 3.312538 4.344556 5.532640 2.047498 31 C 9.049992 5.628957 6.179887 8.140306 5.050707 32 H 8.294895 6.455578 6.453153 8.736547 6.122319 33 H 9.986531 5.297827 6.370592 7.805067 4.469968 34 H 4.607714 5.723366 5.239595 6.716038 3.994219 35 Cl 5.423497 7.178120 6.746733 8.502128 5.602805 36 H 5.780738 4.022469 3.848229 3.923625 2.233394 37 O 10.160758 6.830041 7.442358 9.404486 6.312663 38 C 11.324374 7.416288 8.291674 10.038442 6.825904 39 H 12.091341 8.420082 9.249977 11.062550 7.891289 40 H 11.698814 6.991958 8.037099 9.667730 6.647166 41 H 11.202946 7.555931 8.461460 10.075655 6.635544 21 22 23 24 25 21 H 0.000000 22 H 6.816331 0.000000 23 H 5.126414 4.724462 0.000000 24 C 7.145674 5.081869 2.102051 0.000000 25 C 7.486580 6.393004 2.564248 1.427056 0.000000 26 C 8.311565 5.124796 3.415137 1.422615 2.443320 27 C 8.807909 7.435020 3.924208 2.429491 1.362037 28 H 6.826494 6.699960 2.298733 2.164312 1.080344 29 C 9.522470 6.380927 4.531691 2.429674 2.802696 30 H 8.365646 4.391787 3.796245 2.172116 3.426685 31 C 9.753704 7.441234 4.738152 2.798542 2.397770 32 H 9.262350 8.423060 4.619321 3.420441 2.137909 33 H 10.405123 6.708855 5.489742 3.405735 3.880133 34 H 5.700789 6.229897 2.930798 3.244693 3.539792 35 Cl 7.059780 8.029275 4.202955 4.049450 3.693637 36 H 5.291758 3.111042 3.588393 4.216186 5.410081 37 O 10.991855 8.676940 6.015330 4.117806 3.564573 38 C 12.089257 9.117196 7.082599 5.048492 4.790529 39 H 12.962398 10.181905 7.978359 5.998755 5.574454 40 H 12.250991 8.731086 7.167377 5.109855 5.034837 41 H 12.027534 9.014057 7.154926 5.102136 5.016319 26 27 28 29 30 26 C 0.000000 27 C 2.802175 0.000000 28 H 3.419178 2.121460 0.000000 29 C 1.366204 2.452816 3.882788 0.000000 30 H 1.079121 3.881291 4.318220 2.111210 0.000000 31 C 2.401339 1.411473 3.382876 1.413964 3.377671 32 H 3.881179 1.079743 2.473652 3.419146 4.960230 33 H 2.120672 3.430687 4.960213 1.077524 2.426052 34 H 4.043132 4.475759 3.494428 4.876221 4.369461 35 Cl 4.755147 4.138782 3.599158 5.099503 5.374144 36 H 4.555947 6.548396 5.588731 5.858652 4.051175 37 O 3.632037 2.314750 4.434214 2.413288 4.516369 38 C 4.199409 3.660369 5.745066 2.834441 4.843145 39 H 5.243935 4.327936 6.448790 3.886298 5.921576 40 H 4.129225 4.035296 6.030456 2.821111 4.641375 41 H 4.131743 4.022544 6.003353 2.827434 4.647206 31 32 33 34 35 31 C 0.000000 32 H 2.148227 0.000000 33 H 2.170455 4.308090 0.000000 34 H 5.066407 5.086167 5.680007 0.000000 35 Cl 4.822225 4.399646 5.904238 1.960392 0.000000 36 H 6.747564 7.476609 6.366614 3.662358 5.595536 37 O 1.321493 2.512886 2.702575 6.169872 5.616868 38 C 2.395087 3.952064 2.534232 7.099632 6.628459 39 H 3.240341 4.374903 3.614021 7.939330 7.265767 40 H 2.720750 4.453762 2.329352 7.520130 7.295445 41 H 2.718119 4.435182 2.346446 6.791841 6.332285 36 37 38 39 40 36 H 0.000000 37 O 8.021766 0.000000 38 C 8.628221 1.439439 0.000000 39 H 9.667835 2.017055 1.083817 0.000000 40 H 8.613370 2.085537 1.088396 1.780243 0.000000 41 H 8.305421 2.084205 1.088519 1.780438 1.789384 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3931530 0.1592198 0.1220985 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1902.8846080058 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1902.7934558033 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53974 LenP2D= 109363. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.05D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000246 -0.000795 -0.002709 Rot= 1.000000 0.000311 0.000046 -0.000077 Ang= 0.04 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26659083. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 2968. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2537 2164. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 2968. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2981 2931. Error on total polarization charges = 0.01951 SCF Done: E(RB3LYP) = -1383.68662380 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.63767388D+02 **** Warning!!: The smallest alpha delta epsilon is 0.99091468D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53974 LenP2D= 109363. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 39 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 42 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 120 vectors produced by pass 0 Test12= 7.35D-14 1.00D-09 XBig12= 1.33D-01 1.55D-01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 7.35D-14 1.00D-09 XBig12= 3.08D-02 3.99D-02. 120 vectors produced by pass 2 Test12= 7.35D-14 1.00D-09 XBig12= 3.85D-04 1.94D-03. 120 vectors produced by pass 3 Test12= 7.35D-14 1.00D-09 XBig12= 2.13D-06 1.67D-04. 120 vectors produced by pass 4 Test12= 7.35D-14 1.00D-09 XBig12= 5.89D-09 5.99D-06. 120 vectors produced by pass 5 Test12= 7.35D-14 1.00D-09 XBig12= 1.76D-11 3.57D-07. 44 vectors produced by pass 6 Test12= 7.35D-14 1.00D-09 XBig12= 4.37D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 764 with 126 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41746 -19.20596 -19.15189 -19.14284 -10.29214 Alpha occ. eigenvalues -- -10.25825 -10.24710 -10.24101 -10.23743 -10.22809 Alpha occ. eigenvalues -- -10.22449 -10.22051 -10.21856 -10.21297 -10.20946 Alpha occ. eigenvalues -- -10.20357 -10.19546 -10.18427 -10.17849 -10.17735 Alpha occ. eigenvalues -- -10.17346 -10.17145 -9.35026 -7.10660 -7.10586 Alpha occ. eigenvalues -- -7.10581 -1.11843 -1.06027 -1.05533 -0.90464 Alpha occ. eigenvalues -- -0.86175 -0.85126 -0.80182 -0.79596 -0.78886 Alpha occ. eigenvalues -- -0.75279 -0.74402 -0.72908 -0.70971 -0.68987 Alpha occ. eigenvalues -- -0.65649 -0.63943 -0.62874 -0.61103 -0.60837 Alpha occ. eigenvalues -- -0.57785 -0.56993 -0.54685 -0.54427 -0.52717 Alpha occ. eigenvalues -- -0.50988 -0.50268 -0.49743 -0.49300 -0.47896 Alpha occ. eigenvalues -- -0.47377 -0.46599 -0.45691 -0.44718 -0.44314 Alpha occ. eigenvalues -- -0.43459 -0.43303 -0.42317 -0.42038 -0.41505 Alpha occ. eigenvalues -- -0.40337 -0.39465 -0.38732 -0.37950 -0.37243 Alpha occ. eigenvalues -- -0.36783 -0.36221 -0.35694 -0.34704 -0.34244 Alpha occ. eigenvalues -- -0.33729 -0.30092 -0.28265 -0.27595 -0.25928 Alpha occ. eigenvalues -- -0.25599 -0.25041 -0.24942 -0.23183 Alpha virt. eigenvalues -- -0.13274 -0.04255 -0.01877 -0.00724 -0.00226 Alpha virt. eigenvalues -- 0.03061 0.04160 0.04507 0.05137 0.05789 Alpha virt. eigenvalues -- 0.06403 0.07236 0.07506 0.08634 0.08943 Alpha virt. eigenvalues -- 0.09220 0.09635 0.09793 0.10472 0.10996 Alpha virt. eigenvalues -- 0.11446 0.11850 0.12112 0.12337 0.12826 Alpha virt. eigenvalues -- 0.13574 0.13858 0.14341 0.14460 0.15283 Alpha virt. eigenvalues -- 0.15884 0.16575 0.17253 0.17732 0.18332 Alpha virt. eigenvalues -- 0.18875 0.19562 0.19610 0.19936 0.20440 Alpha virt. eigenvalues -- 0.21161 0.21373 0.21800 0.21933 0.22455 Alpha virt. eigenvalues -- 0.22967 0.23045 0.23821 0.24202 0.24614 Alpha virt. eigenvalues -- 0.25019 0.25407 0.25737 0.26959 0.27356 Alpha virt. eigenvalues -- 0.27817 0.28016 0.28788 0.29015 0.29959 Alpha virt. eigenvalues -- 0.30081 0.31019 0.31192 0.31818 0.32039 Alpha virt. eigenvalues -- 0.32489 0.33216 0.33514 0.33532 0.33848 Alpha virt. eigenvalues -- 0.34747 0.35254 0.35409 0.35974 0.36235 Alpha virt. eigenvalues -- 0.36929 0.37248 0.37321 0.37645 0.37901 Alpha virt. eigenvalues -- 0.38515 0.38821 0.39185 0.39556 0.39861 Alpha virt. eigenvalues -- 0.40300 0.40791 0.40922 0.41346 0.41815 Alpha virt. eigenvalues -- 0.42283 0.42310 0.42714 0.43050 0.43361 Alpha virt. eigenvalues -- 0.43518 0.44001 0.44292 0.44366 0.44853 Alpha virt. eigenvalues -- 0.45388 0.45804 0.45913 0.46390 0.46723 Alpha virt. eigenvalues -- 0.46822 0.47668 0.48494 0.48841 0.48946 Alpha virt. eigenvalues -- 0.49600 0.49963 0.50291 0.50541 0.50836 Alpha virt. eigenvalues -- 0.51590 0.52058 0.52244 0.53207 0.53462 Alpha virt. eigenvalues -- 0.54312 0.54508 0.56125 0.57235 0.58019 Alpha virt. eigenvalues -- 0.58446 0.58881 0.59383 0.59927 0.60661 Alpha virt. eigenvalues -- 0.60983 0.61395 0.61491 0.62177 0.63116 Alpha virt. eigenvalues -- 0.63475 0.63774 0.64797 0.65547 0.66108 Alpha virt. eigenvalues -- 0.66567 0.66706 0.67090 0.67553 0.68124 Alpha virt. eigenvalues -- 0.68323 0.68968 0.69718 0.70530 0.71496 Alpha virt. eigenvalues -- 0.71586 0.72204 0.72330 0.73499 0.74030 Alpha virt. eigenvalues -- 0.74410 0.75747 0.75916 0.76321 0.76844 Alpha virt. eigenvalues -- 0.77585 0.78524 0.78645 0.79114 0.79661 Alpha virt. eigenvalues -- 0.80674 0.81209 0.81978 0.82300 0.82844 Alpha virt. eigenvalues -- 0.83369 0.84002 0.84892 0.85046 0.86073 Alpha virt. eigenvalues -- 0.86371 0.87227 0.87939 0.88724 0.88947 Alpha virt. eigenvalues -- 0.89584 0.90882 0.91203 0.91720 0.92438 Alpha virt. eigenvalues -- 0.93018 0.93692 0.93982 0.94770 0.94829 Alpha virt. eigenvalues -- 0.95661 0.96430 0.96594 0.97184 0.97320 Alpha virt. eigenvalues -- 0.97941 0.98524 0.99289 0.99467 1.00496 Alpha virt. eigenvalues -- 1.00714 1.01643 1.02028 1.02328 1.02689 Alpha virt. eigenvalues -- 1.04340 1.04706 1.05125 1.05248 1.05620 Alpha virt. eigenvalues -- 1.06278 1.07038 1.07615 1.08382 1.09125 Alpha virt. eigenvalues -- 1.10297 1.10603 1.11653 1.12154 1.13124 Alpha virt. eigenvalues -- 1.13549 1.14035 1.14973 1.15249 1.16433 Alpha virt. eigenvalues -- 1.17181 1.17831 1.18235 1.18424 1.19397 Alpha virt. eigenvalues -- 1.20505 1.20858 1.21330 1.21803 1.22032 Alpha virt. eigenvalues -- 1.23209 1.23647 1.24133 1.24361 1.24814 Alpha virt. eigenvalues -- 1.26358 1.26810 1.26979 1.28586 1.29239 Alpha virt. eigenvalues -- 1.29926 1.30137 1.30646 1.31349 1.31801 Alpha virt. eigenvalues -- 1.32147 1.32875 1.33366 1.33834 1.34402 Alpha virt. eigenvalues -- 1.34814 1.35388 1.35916 1.36511 1.37360 Alpha virt. eigenvalues -- 1.37828 1.38065 1.38588 1.39323 1.39734 Alpha virt. eigenvalues -- 1.39976 1.40457 1.41454 1.41874 1.42308 Alpha virt. eigenvalues -- 1.43114 1.43586 1.45023 1.45552 1.46083 Alpha virt. eigenvalues -- 1.46512 1.47408 1.47766 1.48308 1.48591 Alpha virt. eigenvalues -- 1.49040 1.49655 1.50308 1.51100 1.52093 Alpha virt. eigenvalues -- 1.52571 1.53278 1.53534 1.54663 1.54861 Alpha virt. eigenvalues -- 1.55479 1.55910 1.57112 1.57983 1.58196 Alpha virt. eigenvalues -- 1.58695 1.59561 1.59743 1.61492 1.62020 Alpha virt. eigenvalues -- 1.62251 1.63912 1.64325 1.65445 1.65641 Alpha virt. eigenvalues -- 1.66532 1.66756 1.66842 1.68186 1.68405 Alpha virt. eigenvalues -- 1.70068 1.70715 1.72922 1.72935 1.73473 Alpha virt. eigenvalues -- 1.74659 1.75534 1.76526 1.77537 1.78430 Alpha virt. eigenvalues -- 1.79324 1.80874 1.81386 1.82208 1.83579 Alpha virt. eigenvalues -- 1.84149 1.84307 1.84803 1.86291 1.87150 Alpha virt. eigenvalues -- 1.88159 1.88251 1.89411 1.90236 1.90685 Alpha virt. eigenvalues -- 1.91098 1.91485 1.92629 1.94306 1.94824 Alpha virt. eigenvalues -- 1.95537 1.97096 1.97480 1.97998 1.99147 Alpha virt. eigenvalues -- 1.99581 2.00347 2.02486 2.03131 2.03842 Alpha virt. eigenvalues -- 2.04706 2.06072 2.06275 2.06730 2.07674 Alpha virt. eigenvalues -- 2.10118 2.10717 2.12126 2.12981 2.13763 Alpha virt. eigenvalues -- 2.14740 2.15117 2.16409 2.16676 2.16875 Alpha virt. eigenvalues -- 2.17340 2.17908 2.18432 2.18606 2.19313 Alpha virt. eigenvalues -- 2.19853 2.20508 2.21885 2.23653 2.24198 Alpha virt. eigenvalues -- 2.25180 2.25779 2.26179 2.27530 2.28327 Alpha virt. eigenvalues -- 2.28809 2.29985 2.30582 2.32029 2.32705 Alpha virt. eigenvalues -- 2.33794 2.34465 2.34862 2.36756 2.37143 Alpha virt. eigenvalues -- 2.37935 2.39302 2.40420 2.40938 2.41588 Alpha virt. eigenvalues -- 2.42991 2.45198 2.46032 2.48216 2.49080 Alpha virt. eigenvalues -- 2.49961 2.51049 2.52204 2.53580 2.54432 Alpha virt. eigenvalues -- 2.54830 2.56426 2.57681 2.58862 2.59266 Alpha virt. eigenvalues -- 2.60281 2.62492 2.63519 2.63891 2.65155 Alpha virt. eigenvalues -- 2.65738 2.66457 2.66929 2.67690 2.68415 Alpha virt. eigenvalues -- 2.69177 2.70239 2.70723 2.71703 2.72119 Alpha virt. eigenvalues -- 2.72845 2.73744 2.74015 2.75055 2.75304 Alpha virt. eigenvalues -- 2.75753 2.76293 2.76584 2.76876 2.77986 Alpha virt. eigenvalues -- 2.78474 2.78844 2.80295 2.80562 2.81923 Alpha virt. eigenvalues -- 2.82333 2.82804 2.83072 2.83667 2.84243 Alpha virt. eigenvalues -- 2.85214 2.85456 2.86056 2.86360 2.86700 Alpha virt. eigenvalues -- 2.87725 2.88261 2.89161 2.89977 2.90622 Alpha virt. eigenvalues -- 2.91647 2.92035 2.92725 2.93494 2.93846 Alpha virt. eigenvalues -- 2.95508 2.95874 2.96174 2.96686 2.97679 Alpha virt. eigenvalues -- 2.97958 2.98390 2.99525 2.99773 3.00815 Alpha virt. eigenvalues -- 3.00870 3.01393 3.02214 3.02498 3.03071 Alpha virt. eigenvalues -- 3.03237 3.03778 3.03886 3.04478 3.05294 Alpha virt. eigenvalues -- 3.05902 3.06489 3.07111 3.07323 3.07914 Alpha virt. eigenvalues -- 3.08264 3.09012 3.10045 3.11061 3.11888 Alpha virt. eigenvalues -- 3.12213 3.13015 3.13188 3.13371 3.14054 Alpha virt. eigenvalues -- 3.14552 3.15024 3.15841 3.16320 3.17012 Alpha virt. eigenvalues -- 3.17547 3.18291 3.18507 3.19684 3.19991 Alpha virt. eigenvalues -- 3.20789 3.21318 3.21655 3.22053 3.22498 Alpha virt. eigenvalues -- 3.23870 3.24226 3.25094 3.25828 3.26703 Alpha virt. eigenvalues -- 3.26976 3.27048 3.27370 3.28289 3.28646 Alpha virt. eigenvalues -- 3.29259 3.30061 3.30578 3.30937 3.31757 Alpha virt. eigenvalues -- 3.32117 3.33435 3.33836 3.34439 3.34659 Alpha virt. eigenvalues -- 3.35341 3.36202 3.36863 3.37682 3.38104 Alpha virt. eigenvalues -- 3.39146 3.39206 3.39621 3.40460 3.41755 Alpha virt. eigenvalues -- 3.42318 3.42423 3.43806 3.44453 3.44786 Alpha virt. eigenvalues -- 3.45006 3.45739 3.46377 3.46457 3.47190 Alpha virt. eigenvalues -- 3.48001 3.48959 3.49562 3.49704 3.50079 Alpha virt. eigenvalues -- 3.51105 3.51285 3.51864 3.52915 3.53247 Alpha virt. eigenvalues -- 3.54080 3.54890 3.55795 3.55985 3.57314 Alpha virt. eigenvalues -- 3.57938 3.58656 3.59261 3.60342 3.60559 Alpha virt. eigenvalues -- 3.61807 3.62209 3.62805 3.63485 3.64515 Alpha virt. eigenvalues -- 3.64876 3.66244 3.66984 3.67235 3.67854 Alpha virt. eigenvalues -- 3.69257 3.69731 3.70273 3.70894 3.71937 Alpha virt. eigenvalues -- 3.72117 3.73292 3.73785 3.74195 3.74852 Alpha virt. eigenvalues -- 3.76031 3.76268 3.77136 3.77639 3.78784 Alpha virt. eigenvalues -- 3.79092 3.80186 3.80379 3.80632 3.80966 Alpha virt. eigenvalues -- 3.81495 3.83119 3.83501 3.84285 3.84453 Alpha virt. eigenvalues -- 3.85000 3.85593 3.85899 3.87233 3.87833 Alpha virt. eigenvalues -- 3.88069 3.88401 3.89210 3.89539 3.90772 Alpha virt. eigenvalues -- 3.91250 3.91779 3.92868 3.93430 3.94720 Alpha virt. eigenvalues -- 3.94969 3.96018 3.96323 3.97382 3.97955 Alpha virt. eigenvalues -- 3.98323 3.98785 3.99520 4.01167 4.02662 Alpha virt. eigenvalues -- 4.03035 4.03775 4.04297 4.04576 4.05337 Alpha virt. eigenvalues -- 4.06113 4.06929 4.07540 4.08117 4.09201 Alpha virt. eigenvalues -- 4.09639 4.10224 4.10525 4.11612 4.11877 Alpha virt. eigenvalues -- 4.12728 4.13679 4.15184 4.15717 4.15956 Alpha virt. eigenvalues -- 4.16636 4.17242 4.18722 4.19457 4.19823 Alpha virt. eigenvalues -- 4.20372 4.21212 4.21328 4.22200 4.23039 Alpha virt. eigenvalues -- 4.23558 4.23766 4.24014 4.24721 4.25651 Alpha virt. eigenvalues -- 4.26111 4.26677 4.27113 4.28254 4.28574 Alpha virt. eigenvalues -- 4.28971 4.30444 4.30774 4.31304 4.32602 Alpha virt. eigenvalues -- 4.33274 4.34614 4.34935 4.36010 4.36690 Alpha virt. eigenvalues -- 4.37662 4.38031 4.38891 4.40832 4.41914 Alpha virt. eigenvalues -- 4.42671 4.43770 4.44846 4.45375 4.47466 Alpha virt. eigenvalues -- 4.49035 4.49914 4.50317 4.50825 4.51559 Alpha virt. eigenvalues -- 4.52253 4.52471 4.53317 4.53639 4.55446 Alpha virt. eigenvalues -- 4.56947 4.57157 4.59396 4.59700 4.61817 Alpha virt. eigenvalues -- 4.62494 4.63642 4.65089 4.65752 4.66824 Alpha virt. eigenvalues -- 4.68203 4.68436 4.68959 4.70334 4.70861 Alpha virt. eigenvalues -- 4.71172 4.71476 4.72098 4.72915 4.73537 Alpha virt. eigenvalues -- 4.74093 4.75720 4.76788 4.77080 4.77729 Alpha virt. eigenvalues -- 4.80215 4.80843 4.81704 4.82475 4.84580 Alpha virt. eigenvalues -- 4.86605 4.86975 4.88607 4.90187 4.90657 Alpha virt. eigenvalues -- 4.91779 4.93379 4.94434 4.95304 4.95961 Alpha virt. eigenvalues -- 4.95986 4.97434 4.98089 4.99737 5.00300 Alpha virt. eigenvalues -- 5.01542 5.02403 5.02964 5.04658 5.05501 Alpha virt. eigenvalues -- 5.07618 5.11124 5.11414 5.12626 5.13118 Alpha virt. eigenvalues -- 5.14169 5.14528 5.16669 5.17709 5.18804 Alpha virt. eigenvalues -- 5.19654 5.20617 5.22679 5.23513 5.24964 Alpha virt. eigenvalues -- 5.25744 5.26580 5.26863 5.29338 5.30305 Alpha virt. eigenvalues -- 5.30953 5.31350 5.32671 5.33336 5.34817 Alpha virt. eigenvalues -- 5.35989 5.37179 5.38178 5.38454 5.40489 Alpha virt. eigenvalues -- 5.42065 5.43038 5.44481 5.45985 5.47790 Alpha virt. eigenvalues -- 5.50473 5.51343 5.52779 5.53868 5.54258 Alpha virt. eigenvalues -- 5.55005 5.56278 5.57571 5.59350 5.60839 Alpha virt. eigenvalues -- 5.62393 5.63564 5.64615 5.67149 5.68145 Alpha virt. eigenvalues -- 5.69705 5.70414 5.73407 5.75394 5.75970 Alpha virt. eigenvalues -- 5.78965 5.80660 5.84712 5.86893 5.89095 Alpha virt. eigenvalues -- 5.92381 5.94174 5.97288 6.01649 6.05013 Alpha virt. eigenvalues -- 6.05843 6.09491 6.10101 6.19837 6.24118 Alpha virt. eigenvalues -- 6.25726 6.31595 6.35385 6.41267 6.43181 Alpha virt. eigenvalues -- 6.49429 6.58453 6.66693 6.69705 6.78806 Alpha virt. eigenvalues -- 6.81644 6.84277 6.85308 6.89489 6.90733 Alpha virt. eigenvalues -- 6.91213 6.93557 7.09005 7.16557 7.28496 Alpha virt. eigenvalues -- 7.30631 7.42133 7.47290 7.48295 7.57996 Alpha virt. eigenvalues -- 8.13286 8.13328 8.16947 8.19663 8.27315 Alpha virt. eigenvalues -- 10.78278 10.82383 10.97583 22.63556 22.79864 Alpha virt. eigenvalues -- 22.99599 23.06542 23.11258 23.13584 23.15267 Alpha virt. eigenvalues -- 23.20790 23.22413 23.25793 23.27945 23.29505 Alpha virt. eigenvalues -- 23.34915 23.40881 23.50007 23.55592 24.02129 Alpha virt. eigenvalues -- 24.05885 24.83728 44.24917 44.31438 44.44738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.357016 0.038348 0.240152 -0.270799 0.143861 0.299880 2 C 0.038348 6.342397 -0.382215 0.331131 -0.285379 0.153510 3 C 0.240152 -0.382215 5.812032 -0.019464 0.293599 -0.272425 4 C -0.270799 0.331131 -0.019464 5.524878 0.119739 0.174531 5 C 0.143861 -0.285379 0.293599 0.119739 5.259740 0.275349 6 C 0.299880 0.153510 -0.272425 0.174531 0.275349 5.162502 7 C -0.074801 0.227319 -0.042194 -0.002405 -0.002136 0.004374 8 O 0.037409 -0.138926 0.004646 -0.000439 0.000540 0.000966 9 C -0.004495 0.010023 0.000833 0.000153 -0.000073 0.000094 10 C 0.000642 -0.008117 0.003925 -0.000371 0.000160 -0.000334 11 C 0.029012 0.050234 -0.085711 0.011728 -0.003292 0.002493 12 C -0.008520 -0.037846 -0.006488 -0.004321 0.001503 -0.000829 13 O 0.005318 -0.161423 0.371743 -0.078853 0.011573 -0.002006 14 H 0.437223 -0.064614 0.017958 -0.007673 0.013920 -0.037325 15 H -0.012845 0.042864 -0.112578 0.455816 -0.077050 0.024618 16 H 0.009221 -0.004139 0.011473 -0.037110 0.427217 -0.037691 17 H -0.000155 0.000081 -0.000010 -0.000007 0.000000 0.000004 18 H 0.002197 -0.003370 0.000996 -0.000107 0.000015 0.000072 19 H -0.001310 0.003828 -0.000090 0.000015 -0.000012 -0.000092 20 H -0.000480 0.005633 -0.000505 0.000096 -0.000015 0.000031 21 H -0.044864 0.012841 -0.004759 0.012235 -0.040512 0.434573 22 H 0.000961 -0.003117 0.000339 -0.000022 0.000005 0.000019 23 H -0.002671 0.007301 -0.003220 0.005001 -0.000941 0.000877 24 C 0.002223 -0.028068 0.022170 -0.004378 0.001380 -0.000788 25 C -0.000092 0.002459 -0.001228 0.000555 -0.000133 0.000056 26 C -0.000133 -0.002878 0.004242 0.000243 0.000004 -0.000006 27 C 0.000040 -0.000914 0.000244 -0.000299 0.000067 -0.000016 28 H -0.000123 0.000208 0.000080 0.001192 -0.000149 0.000040 29 C 0.000010 -0.000113 -0.000184 -0.000043 0.000003 -0.000001 30 H -0.000001 -0.000185 0.000222 0.000003 0.000000 -0.000000 31 C -0.000003 0.000066 0.000092 0.000025 -0.000003 0.000001 32 H 0.000000 -0.000003 -0.000001 -0.000003 0.000000 -0.000000 33 H 0.000000 0.000001 -0.000003 -0.000000 0.000000 -0.000000 34 H 0.001165 0.009669 -0.028400 -0.014166 0.004046 -0.000786 35 Cl -0.000550 0.000702 -0.005842 -0.005783 -0.005841 0.000629 36 H 0.005368 -0.073137 0.007816 0.000521 -0.000296 0.000739 37 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 40 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 41 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.074801 0.037409 -0.004495 0.000642 0.029012 -0.008520 2 C 0.227319 -0.138926 0.010023 -0.008117 0.050234 -0.037846 3 C -0.042194 0.004646 0.000833 0.003925 -0.085711 -0.006488 4 C -0.002405 -0.000439 0.000153 -0.000371 0.011728 -0.004321 5 C -0.002136 0.000540 -0.000073 0.000160 -0.003292 0.001503 6 C 0.004374 0.000966 0.000094 -0.000334 0.002493 -0.000829 7 C 4.856097 0.327467 -0.036390 -0.024461 0.210578 -0.006522 8 O 0.327467 8.042591 0.286892 -0.064891 -0.094918 0.022226 9 C -0.036390 0.286892 4.708282 0.293943 -0.074010 0.008583 10 C -0.024461 -0.064891 0.293943 4.989823 0.294690 -0.030527 11 C 0.210578 -0.094918 -0.074010 0.294690 5.280240 0.070459 12 C -0.006522 0.022226 0.008583 -0.030527 0.070459 5.485927 13 O 0.004675 -0.000121 0.000354 0.001406 0.027633 -0.018136 14 H -0.015261 0.028223 -0.001333 -0.000128 0.002295 -0.000119 15 H -0.001324 0.000009 -0.000001 -0.000016 0.000822 0.000567 16 H 0.000240 0.000001 0.000000 0.000001 -0.000022 -0.000006 17 H 0.009720 0.004866 -0.019853 0.408951 -0.031305 -0.000326 18 H -0.006099 0.007063 -0.029455 0.414173 -0.045237 0.011050 19 H 0.010154 -0.040963 0.404744 -0.014707 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0.000010 9 C -0.000027 0.000185 -0.000001 0.000009 -0.000025 0.000143 10 C 0.000901 -0.003093 0.000217 0.000011 0.000310 -0.000931 11 C 0.009508 -0.025268 -0.003330 0.000505 -0.001195 -0.000721 12 C -0.013241 -0.098223 -0.031710 -0.003187 0.015193 -0.001689 13 O 0.001733 -0.000209 0.000632 -0.000723 0.000104 -0.000085 14 H -0.000001 0.000001 0.000000 -0.000000 0.000000 0.000000 15 H 0.000558 -0.000039 -0.000198 0.000121 -0.000006 -0.000001 16 H -0.000003 0.000000 0.000000 -0.000001 0.000000 0.000000 17 H 0.000247 0.000203 -0.000004 0.000001 -0.000117 0.000336 18 H 0.000172 0.000818 -0.000049 0.000020 0.000035 0.000057 19 H -0.000006 -0.000012 0.000000 -0.000000 -0.000001 -0.000013 20 H 0.000575 -0.000971 -0.000130 0.000031 0.001272 0.002146 21 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000023 0.000142 -0.000002 0.000000 0.000023 0.000159 23 H -0.005771 0.013432 -0.001199 0.003972 -0.001195 0.000216 24 C 0.213780 0.278292 0.074382 -0.041429 0.050601 -0.018905 25 C 5.209063 0.012659 0.303821 0.425597 -0.095021 0.001386 26 C 0.012659 5.304419 -0.099702 0.008966 0.230291 0.407266 27 C 0.303821 -0.099702 5.174256 -0.031871 0.090576 0.001901 28 H 0.425597 0.008966 -0.031871 0.483590 -0.004087 -0.000269 29 C -0.095021 0.230291 0.090576 -0.004087 5.330025 -0.010771 30 H 0.001386 0.407266 0.001901 -0.000269 -0.010771 0.461698 31 C 0.067476 0.142384 0.287249 0.012262 0.177451 0.000962 32 H -0.031785 -0.006026 0.435903 -0.006596 0.016474 0.000058 33 H -0.000028 -0.024715 0.003356 0.000025 0.432545 -0.002590 34 H 0.000375 0.000785 0.000415 -0.000582 -0.000168 0.000117 35 Cl -0.038178 0.004536 0.031092 0.006801 0.000503 0.000096 36 H 0.000126 0.000778 -0.000018 0.000003 0.000012 0.000214 37 O 0.001858 0.013209 -0.050611 -0.000134 -0.081844 -0.000075 38 C -0.000302 -0.005723 0.001778 0.000022 -0.007373 -0.000093 39 H 0.000105 0.000505 -0.001068 0.000000 -0.000935 0.000002 40 H -0.000471 -0.002582 0.002847 -0.000003 0.004717 -0.000030 41 H -0.000012 -0.001396 0.001256 -0.000001 0.003542 0.000009 31 32 33 34 35 36 1 C -0.000003 0.000000 0.000000 0.001165 -0.000550 0.005368 2 C 0.000066 -0.000003 0.000001 0.009669 0.000702 -0.073137 3 C 0.000092 -0.000001 -0.000003 -0.028400 -0.005842 0.007816 4 C 0.000025 -0.000003 -0.000000 -0.014166 -0.005783 0.000521 5 C -0.000003 0.000000 0.000000 0.004046 -0.005841 -0.000296 6 C 0.000001 -0.000000 -0.000000 -0.000786 0.000629 0.000739 7 C -0.000053 0.000000 0.000002 -0.004528 0.001091 0.402828 8 O 0.000000 -0.000000 -0.000000 -0.000004 -0.000000 -0.028825 9 C -0.000001 0.000000 0.000000 -0.000026 0.000003 0.000706 10 C 0.000059 -0.000002 -0.000004 0.000036 -0.000000 0.006522 11 C -0.000382 0.000023 0.000129 -0.001277 -0.000133 -0.040993 12 C -0.002564 -0.000525 -0.000625 0.002767 -0.014413 0.004338 13 O 0.000077 0.000000 -0.000002 0.315291 -0.054653 0.004659 14 H -0.000000 0.000000 0.000000 0.000040 -0.000002 0.001757 15 H 0.000015 -0.000003 -0.000000 0.000235 0.040939 0.000080 16 H -0.000000 0.000000 0.000000 -0.000021 -0.000182 -0.000000 17 H -0.000011 0.000000 0.000002 0.000001 -0.000000 -0.000226 18 H 0.000018 -0.000001 -0.000001 0.000002 -0.000000 0.000575 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.001500 20 H -0.000008 -0.000000 0.000011 -0.000223 0.000002 -0.008050 21 H 0.000000 -0.000000 -0.000000 -0.000008 0.000002 0.000010 22 H 0.000002 -0.000000 -0.000001 0.000001 -0.000000 0.005745 23 H 0.000575 -0.000072 0.000000 -0.000296 -0.000675 0.000668 24 C -0.118975 0.012515 0.007875 -0.000289 0.023416 -0.000200 25 C 0.067476 -0.031785 -0.000028 0.000375 -0.038178 0.000126 26 C 0.142384 -0.006026 -0.024715 0.000785 0.004536 0.000778 27 C 0.287249 0.435903 0.003356 0.000415 0.031092 -0.000018 28 H 0.012262 -0.006596 0.000025 -0.000582 0.006801 0.000003 29 C 0.177451 0.016474 0.432545 -0.000168 0.000503 0.000012 30 H 0.000962 0.000058 -0.002590 0.000117 0.000096 0.000214 31 C 4.899280 -0.067929 -0.038180 -0.000026 -0.006398 0.000008 32 H -0.067929 0.485040 -0.000015 0.000009 0.000784 -0.000000 33 H -0.038180 -0.000015 0.470674 -0.000002 0.000008 -0.000001 34 H -0.000026 0.000009 -0.000002 0.392547 0.089842 0.000179 35 Cl -0.006398 0.000784 0.000008 0.089842 17.753353 0.000006 36 H 0.000008 -0.000000 -0.000001 0.000179 0.000006 0.600430 37 O 0.404149 0.010502 -0.007786 -0.000000 -0.000020 0.000000 38 C -0.056500 -0.000433 0.003542 -0.000000 -0.000018 0.000000 39 H 0.003205 -0.000214 -0.000503 -0.000000 0.000000 0.000000 40 H -0.008583 0.000167 0.001609 0.000000 0.000001 0.000000 41 H -0.007125 0.000120 0.000967 -0.000000 0.000000 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000001 -0.000000 -0.000001 0.000002 12 C 0.000091 0.000075 -0.000001 0.000007 -0.000009 13 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H 0.000000 0.000001 0.000000 -0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.001939 0.000856 -0.000074 0.000410 0.000092 25 C 0.001858 -0.000302 0.000105 -0.000471 -0.000012 26 C 0.013209 -0.005723 0.000505 -0.002582 -0.001396 27 C -0.050611 0.001778 -0.001068 0.002847 0.001256 28 H -0.000134 0.000022 0.000000 -0.000003 -0.000001 29 C -0.081844 -0.007373 -0.000935 0.004717 0.003542 30 H -0.000075 -0.000093 0.000002 -0.000030 0.000009 31 C 0.404149 -0.056500 0.003205 -0.008583 -0.007125 32 H 0.010502 -0.000433 -0.000214 0.000167 0.000120 33 H -0.007786 0.003542 -0.000503 0.001609 0.000967 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000020 -0.000018 0.000000 0.000001 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.814970 0.231057 -0.027225 -0.036751 -0.036391 38 C 0.231057 4.763804 0.404168 0.408892 0.410132 39 H -0.027225 0.404168 0.517640 -0.018893 -0.018570 40 H -0.036751 0.408892 -0.018893 0.541544 -0.032082 41 H -0.036391 0.410132 -0.018570 -0.032082 0.538862 Mulliken charges: 1 1 C -0.188204 2 C -0.044170 3 C 0.172753 4 C -0.191619 5 C -0.136891 6 C -0.183058 7 C 0.200395 8 O -0.360057 9 C 0.028243 10 C -0.182243 11 C 0.032415 12 C 0.105746 13 O -0.385144 14 H 0.145288 15 H 0.108299 16 H 0.148606 17 H 0.107914 18 H 0.102647 19 H 0.099490 20 H 0.084755 21 H 0.144652 22 H 0.085869 23 H 0.179110 24 C 0.003490 25 C -0.065342 26 C -0.151525 27 C -0.189272 28 H 0.145627 29 C -0.150618 30 H 0.159705 31 C 0.311383 32 H 0.152011 33 H 0.153709 34 H 0.233281 35 Cl -0.821119 36 H 0.109155 37 O -0.233058 38 C -0.153886 39 H 0.141857 40 H 0.139200 41 H 0.140605 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.042916 2 C -0.044170 3 C 0.172753 4 C -0.083320 5 C 0.011715 6 C -0.038406 7 C 0.309550 8 O -0.360057 9 C 0.213602 10 C 0.028319 11 C 0.117170 12 C 0.284856 13 O -0.151863 24 C 0.003490 25 C 0.080285 26 C 0.008180 27 C -0.037261 29 C 0.003091 31 C 0.311383 35 Cl -0.821119 37 O -0.233058 38 C 0.267775 APT charges: 1 1 C -0.771152 2 C -0.190052 3 C -0.282485 4 C -0.457980 5 C -0.699712 6 C -0.769097 7 C -0.270599 8 O -0.224311 9 C -1.006866 10 C -0.585376 11 C -0.269963 12 C 0.019983 13 O -0.501618 14 H 0.653014 15 H 0.422233 16 H 1.041528 17 H 0.379109 18 H 0.276853 19 H 0.752987 20 H 0.299945 21 H 1.114233 22 H 0.456513 23 H 0.336134 24 C -0.349728 25 C -0.568361 26 C -0.629189 27 C -0.536634 28 H 0.308713 29 C -0.427849 30 H 0.345970 31 C -0.025627 32 H 0.794910 33 H 0.802408 34 H 0.262831 35 Cl -0.725175 36 H 0.398981 37 O 0.306430 38 C -1.357742 39 H 1.200552 40 H 0.304850 41 H 0.171339 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.118138 2 C -0.190052 3 C -0.282485 4 C -0.035747 5 C 0.341816 6 C 0.345136 7 C 0.128382 8 O -0.224311 9 C 0.202634 10 C 0.070586 11 C 0.029981 12 C 0.356117 13 O -0.238786 24 C -0.349728 25 C -0.259648 26 C -0.283219 27 C 0.258276 29 C 0.374559 31 C -0.025627 35 Cl -0.725175 37 O 0.306430 38 C 0.318999 Electronic spatial extent (au): = 8737.1982 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.6649 Y= 16.3134 Z= 3.1683 Tot= 18.3007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -95.0485 YY= -173.7227 ZZ= -135.2806 XY= -14.5903 XZ= 10.4547 YZ= -14.3813 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 39.6354 YY= -39.0387 ZZ= -0.5967 XY= -14.5903 XZ= 10.4547 YZ= -14.3813 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -357.7383 YYY= 395.8778 ZZZ= 25.6310 XYY= 47.3570 XXY= 77.9949 XXZ= -6.0663 XZZ= -25.1661 YZZ= 71.1610 YYZ= 51.3741 XYZ= 17.6926 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6022.1860 YYYY= -3863.1583 ZZZZ= -589.0863 XXXY= -163.8725 XXXZ= 401.4327 YYYX= -177.7506 YYYZ= -148.8233 ZZZX= -26.0307 ZZZY= -22.5779 XXYY= -1848.1005 XXZZ= -1388.7454 YYZZ= -665.4188 XXYZ= -48.6510 YYXZ= 2.9857 ZZXY= 9.6950 N-N= 1.902793455803D+03 E-N=-7.051182214753D+03 KE= 1.378342108569D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 591.792 28.624 366.379 25.075 -31.945 286.287 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53974 LenP2D= 109363. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033010 0.000025282 0.000007085 2 6 -0.000005982 0.000001869 -0.000016558 3 6 0.000002691 -0.000012395 0.000001890 4 6 0.000005719 0.000016856 0.000036552 5 6 -0.000018280 0.000038040 0.000057059 6 6 -0.000030052 0.000055927 0.000044662 7 6 -0.000017874 -0.000004762 -0.000061517 8 8 -0.000124557 0.000037194 -0.000109246 9 6 0.000056737 -0.000007077 -0.000043903 10 6 0.000060696 -0.000038521 0.000030831 11 6 -0.000001509 0.000023947 -0.000005864 12 6 -0.000000941 0.000000015 -0.000009004 13 8 0.000019153 -0.000035332 -0.000019078 14 1 -0.000042208 0.000037289 -0.000004234 15 1 0.000015481 0.000003668 0.000046732 16 1 -0.000015568 0.000058741 0.000087834 17 1 0.000127179 -0.000061710 0.000089232 18 1 0.000093055 -0.000059483 -0.000063032 19 1 0.000051363 -0.000072296 -0.000069432 20 1 0.000005672 0.000040737 0.000043901 21 1 -0.000046096 0.000070738 0.000063070 22 1 0.000009375 -0.000012778 0.000076518 23 1 -0.000006457 -0.000011223 -0.000035070 24 6 -0.000011764 0.000001584 -0.000011799 25 6 0.000007352 -0.000019446 -0.000037355 26 6 -0.000003224 0.000025589 0.000012989 27 6 -0.000003865 -0.000027711 -0.000038942 28 1 0.000002589 -0.000035555 -0.000058575 29 6 -0.000016680 0.000018189 0.000014071 30 1 -0.000018751 0.000041485 0.000035806 31 6 0.000003196 -0.000005333 -0.000014117 32 1 0.000011097 -0.000043979 -0.000061402 33 1 -0.000011367 0.000036071 0.000035629 34 1 0.000016228 -0.000032018 -0.000019590 35 17 0.000016484 -0.000036458 -0.000016910 36 1 -0.000060059 -0.000049463 -0.000003875 37 8 -0.000002469 -0.000006751 -0.000024799 38 6 -0.000006332 0.000011656 -0.000000213 39 1 -0.000001159 -0.000006008 -0.000006431 40 1 -0.000013894 -0.000010755 0.000037190 41 1 -0.000011971 0.000044178 0.000009892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127179 RMS 0.000039846 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 40 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 3.99670 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.104135 -0.323548 0.359644 2 6 0 2.889745 -0.312279 -0.316918 3 6 0 2.205538 -1.521956 -0.495816 4 6 0 2.723747 -2.715911 -0.000181 5 6 0 3.943518 -2.705521 0.664917 6 6 0 4.635612 -1.513059 0.848311 7 6 0 2.290079 0.936683 -0.907821 8 8 0 3.135101 2.057546 -0.660230 9 6 0 2.366192 3.169561 -0.208385 10 6 0 1.185725 2.556374 0.527781 11 6 0 0.860204 1.355511 -0.398225 12 6 0 0.090916 0.350886 0.335497 13 8 0 1.012968 -1.443542 -1.136504 14 1 0 4.630736 0.608960 0.496334 15 1 0 2.166422 -3.631449 -0.139327 16 1 0 4.351078 -3.634186 1.041498 17 1 0 0.335974 3.226743 0.628797 18 1 0 1.487430 2.212549 1.516792 19 1 0 3.001448 3.782767 0.427592 20 1 0 0.301589 1.728890 -1.251801 21 1 0 5.584076 -1.507957 1.367268 22 1 0 2.024286 3.769752 -1.057867 23 1 0 0.640013 -0.208574 1.083486 24 6 0 -1.278578 0.157309 0.307144 25 6 0 -1.858226 -0.766196 1.227966 26 6 0 -2.142661 0.822551 -0.606583 27 6 0 -3.201780 -0.988137 1.251518 28 1 0 -1.209452 -1.290352 1.914592 29 6 0 -3.489195 0.591887 -0.602611 30 1 0 -1.734096 1.516896 -1.324523 31 6 0 -4.036476 -0.317155 0.332043 32 1 0 -3.651846 -1.681019 1.946625 33 1 0 -4.124121 1.100292 -1.309317 34 1 0 0.452114 -2.264826 -0.997007 35 17 0 -0.792697 -3.746017 -0.678336 36 1 0 2.193437 0.792111 -1.987790 37 8 0 -5.323924 -0.604066 0.410924 38 6 0 -6.260731 0.007168 -0.495088 39 1 0 -7.228510 -0.395498 -0.219577 40 1 0 -6.257172 1.088579 -0.372213 41 1 0 -6.022620 -0.261770 -1.522609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390182 0.000000 3 C 2.402636 1.401236 0.000000 4 C 2.785381 2.430088 1.392739 0.000000 5 C 2.406821 2.793214 2.401812 1.389354 0.000000 6 C 1.391474 2.418198 2.777051 2.412886 1.390897 7 C 2.546654 1.506211 2.494353 3.788577 4.298024 8 O 2.765642 2.407101 3.701885 4.836400 5.009627 9 C 3.942704 3.522655 4.703058 5.899998 6.145503 10 C 4.103576 3.441855 4.326724 5.517358 5.942370 11 C 3.730508 2.628149 3.177933 4.495298 5.208558 12 C 4.069566 2.949386 2.944528 4.055826 4.928761 13 O 3.612224 2.339610 1.356044 2.415971 3.664128 14 H 1.079613 2.130988 3.377388 3.864958 3.389170 15 H 3.865995 3.401709 2.139761 1.080825 2.159218 16 H 3.389135 3.875030 3.380561 2.139283 1.081821 17 H 5.184211 4.465512 5.225912 6.435232 6.943157 18 H 3.823339 3.421072 4.302649 5.302773 5.562865 19 H 4.252335 4.163673 5.442999 6.518660 6.560617 20 H 4.611790 3.426212 3.842465 5.214370 6.049914 21 H 2.146709 3.394930 3.858211 3.392721 2.149160 22 H 4.805227 4.238042 5.324559 6.608462 6.969978 23 H 3.540806 2.652014 2.582641 3.435553 4.162102 24 C 5.404403 4.240858 3.950157 4.936440 5.966078 25 C 6.041495 5.013575 4.478479 5.128762 6.143145 26 C 6.424141 5.166900 4.941236 6.047343 7.148816 27 C 7.390096 6.326410 5.707647 6.297922 7.372164 28 H 5.620211 4.768614 4.186390 4.600938 5.487940 29 C 7.708607 6.449032 6.075338 7.064354 8.229505 30 H 6.348905 5.073564 5.044016 6.288315 7.349965 31 C 8.140660 6.956559 6.410900 7.180878 8.336390 32 H 8.032215 7.056167 6.348210 6.746053 7.770581 33 H 8.515688 7.223194 6.899460 7.947989 9.136116 34 H 4.352737 3.196406 1.969149 2.521400 3.891800 35 Cl 6.063800 5.047927 3.737537 3.726445 5.031769 36 H 3.225818 2.120456 2.753369 4.066698 4.725788 37 O 9.432371 8.251016 7.639209 8.330301 9.506109 38 C 10.405306 9.157784 8.603252 9.401114 10.622194 39 H 11.347665 10.119065 9.505076 10.221539 11.442585 40 H 10.482671 9.253732 8.857067 9.760607 10.932745 41 H 10.300381 8.993692 8.387190 9.210837 10.491954 6 7 8 9 10 6 C 0.000000 7 C 3.819261 0.000000 8 O 4.156494 1.425376 0.000000 9 C 5.309784 2.341100 1.425470 0.000000 10 C 5.344599 2.429804 2.336722 1.520343 0.000000 11 C 4.902677 1.574689 2.395132 2.365336 1.550975 12 C 4.938778 2.593322 3.629219 3.663007 2.469768 13 O 4.131328 2.710864 4.121639 4.896259 4.335784 14 H 2.151017 2.749132 2.381799 3.490196 3.957463 15 H 3.399986 4.633973 5.794338 6.804294 6.300473 16 H 2.148828 5.379629 6.063852 7.196733 6.971829 17 H 6.403186 3.379955 3.296017 2.196799 1.087049 18 H 4.923217 2.854965 2.734642 2.159706 1.089671 19 H 5.558171 3.223285 2.043920 1.088135 2.193382 20 H 5.805554 2.167950 2.913205 2.725222 2.152519 21 H 1.081170 4.690705 4.777137 5.892083 6.047232 22 H 6.193596 2.849463 2.079345 1.094874 2.165583 23 H 4.209727 2.828362 3.794906 4.007545 2.872550 24 C 6.169329 3.849529 4.901762 4.756446 3.446299 25 C 6.547661 4.966872 6.039215 5.949706 4.560194 26 C 7.315515 4.444429 5.420596 5.098703 3.920596 27 C 7.865293 6.207109 7.286085 7.100711 5.686612 28 H 5.945697 5.017212 6.059148 6.097793 4.738925 29 C 8.517538 5.797590 6.784746 6.409788 5.195371 30 H 7.380719 4.087086 4.943953 4.559542 3.610665 31 C 8.769368 6.567699 7.619405 7.310499 5.963796 32 H 8.361606 7.092721 8.175281 8.024274 6.585644 33 H 9.392437 6.428836 7.350779 6.900586 5.804271 34 H 4.633790 3.692659 5.098504 5.815341 5.109514 35 Cl 6.064923 5.611048 7.007801 7.617392 6.714835 36 H 4.395622 1.093881 2.061667 2.974625 3.233606 37 O 10.010491 7.879470 8.932338 8.588463 7.237235 38 C 11.083596 8.611080 9.618368 9.192754 7.936903 39 H 11.964393 9.635970 10.659082 10.235628 8.948265 40 H 11.265475 8.565363 9.446515 8.872414 7.639445 41 H 10.990218 8.421118 9.486137 9.158241 8.006639 11 12 13 14 15 11 C 0.000000 12 C 1.462677 0.000000 13 O 2.898809 2.497387 0.000000 14 H 3.946452 4.549993 4.468465 0.000000 15 H 5.161686 4.515770 2.666787 4.945501 0.000000 16 H 6.257482 5.876072 4.548142 4.287156 2.483360 17 H 2.197977 2.901143 5.038469 5.031433 7.139703 18 H 2.189798 2.609885 4.542257 3.673310 6.111962 19 H 3.340429 4.500831 5.806441 3.568243 7.482598 20 H 1.086303 2.112532 3.253257 4.801223 5.783463 21 H 5.799257 5.890218 5.212299 2.479662 4.296441 22 H 2.760213 4.167497 5.311063 4.381750 7.459336 23 H 2.165712 1.083508 2.567605 4.115700 3.942242 24 C 2.551004 1.383397 3.146112 5.929568 5.140238 25 C 3.812611 2.417339 3.780643 6.673303 5.126105 26 C 3.056903 2.469584 3.920967 6.865927 6.214873 27 C 4.971324 3.670685 4.865608 8.029280 6.143220 28 H 4.078380 2.622624 3.777804 6.302907 4.593022 29 C 4.420653 3.708817 4.969656 8.193977 7.073699 30 H 2.759433 2.728720 4.043007 6.682137 6.566901 31 C 5.225761 4.181106 5.377942 8.718099 7.048594 32 H 5.922620 4.553311 5.596656 8.714844 6.481328 33 H 5.073335 4.586236 5.735036 8.952615 7.957964 34 H 3.692143 2.957699 1.004253 5.286738 2.354172 35 Cl 5.369929 4.311989 2.961712 7.054028 3.009991 36 H 2.149802 3.164323 2.667648 3.484945 4.794312 37 O 6.537439 5.498920 6.576888 10.028659 8.097723 38 C 7.248113 6.414939 7.444640 10.953042 9.186023 39 H 8.277998 7.378292 8.358295 11.923220 9.936930 40 H 7.122428 6.429873 7.736324 10.933021 9.658666 41 H 7.159128 6.418974 7.144589 10.877881 8.962623 16 17 18 19 20 16 H 0.000000 17 H 7.960134 0.000000 18 H 6.527687 1.772844 0.000000 19 H 7.563702 2.730274 2.438071 0.000000 20 H 7.100716 2.404453 3.050451 3.785235 0.000000 21 H 2.479367 7.106708 5.535976 5.961940 6.726171 22 H 8.039876 2.447466 3.056462 1.778089 2.677763 23 H 5.050603 3.478589 2.601482 4.683735 3.053172 24 C 6.826986 3.483053 3.652131 5.610443 2.719761 25 C 6.842192 4.595332 4.488848 6.704483 4.127892 26 C 8.046572 3.667415 4.429264 6.024471 2.685537 27 C 8.005707 5.537933 5.683613 7.868953 5.091408 28 H 6.097159 4.944265 4.438663 6.758652 4.628726 29 C 9.057189 4.805284 5.646700 7.305579 4.010520 30 H 8.316312 3.320275 4.351463 5.534388 2.047985 31 C 9.047490 5.636097 6.190038 8.145603 5.051105 32 H 8.287394 6.459529 6.461950 8.742239 6.122667 33 H 9.988524 5.307591 6.380714 7.809369 4.470498 34 H 4.607881 5.728356 5.238125 6.715800 4.004666 35 Cl 5.424828 7.183445 6.747005 8.503012 5.612569 36 H 5.781359 4.027919 3.846841 3.928228 2.235694 37 O 10.157998 6.837910 7.453242 9.410441 6.312982 38 C 11.323915 7.425988 8.303335 10.044623 6.826491 39 H 12.089924 8.429815 9.261992 11.069271 7.891824 40 H 11.697780 7.003095 8.050498 9.675762 6.648384 41 H 11.205420 7.565051 8.471191 10.079452 6.635637 21 22 23 24 25 21 H 0.000000 22 H 6.812313 0.000000 23 H 5.119834 4.725323 0.000000 24 C 7.140938 5.081526 2.101801 0.000000 25 C 7.480473 6.393259 2.563789 1.427154 0.000000 26 C 8.308419 5.123777 3.415087 1.422703 2.443479 27 C 8.801982 7.435223 3.923688 2.429527 1.361966 28 H 6.819013 6.700539 2.298151 2.164345 1.080325 29 C 9.519140 6.380013 4.531448 2.429679 2.802760 30 H 8.363679 4.389977 3.796333 2.172167 3.426823 31 C 9.749088 7.440933 4.737721 2.798524 2.397726 32 H 9.255693 8.423559 4.618783 3.420490 2.137860 33 H 10.402700 6.707619 5.489590 3.405771 3.880189 34 H 5.700850 6.236310 2.931200 3.250053 3.540348 35 Cl 7.060924 8.035311 4.203591 4.055023 3.694410 36 H 5.295579 3.124054 3.584304 4.210057 5.402350 37 O 10.987088 8.676625 6.014757 4.117681 3.564395 38 C 12.085671 9.116757 7.082281 5.048562 4.790518 39 H 12.958318 10.181663 7.977879 5.998727 5.574294 40 H 12.246753 8.731629 7.167483 5.110302 5.035026 41 H 12.025796 9.012317 7.154386 5.101917 5.016203 26 27 28 29 30 26 C 0.000000 27 C 2.802297 0.000000 28 H 3.419292 2.121408 0.000000 29 C 1.366154 2.452933 3.882829 0.000000 30 H 1.079110 3.881402 4.318305 2.111202 0.000000 31 C 2.401350 1.411513 3.382845 1.414019 3.377707 32 H 3.881285 1.079730 2.473648 3.419234 4.960326 33 H 2.120651 3.430762 4.960248 1.077515 2.426110 34 H 4.051813 4.476242 3.491105 4.883675 4.380434 35 Cl 4.764385 4.139314 3.595449 5.108253 5.385355 36 H 4.550869 6.539937 5.580761 5.852446 4.048550 37 O 3.631941 2.314650 4.434061 2.413252 4.516317 38 C 4.199498 3.660389 5.745045 2.834584 4.843311 39 H 5.243975 4.327805 6.448605 3.886401 5.921717 40 H 4.129758 4.035427 6.030611 2.821609 4.642043 41 H 4.131457 4.022503 6.003243 2.827254 4.646970 31 32 33 34 35 31 C 0.000000 32 H 2.148242 0.000000 33 H 2.170460 4.308120 0.000000 34 H 5.070230 5.084121 5.688891 0.000000 35 Cl 4.827014 4.396517 5.914663 1.960876 0.000000 36 H 6.739726 7.467485 6.361356 3.654959 5.588048 37 O 1.321387 2.512778 2.702516 6.172764 5.620530 38 C 2.395129 3.951990 2.534362 7.104659 6.634710 39 H 3.240294 4.374645 3.614160 7.942970 7.270221 40 H 2.720947 4.453696 2.329851 7.526633 7.302569 41 H 2.718008 4.435135 2.346275 6.797843 6.340731 36 37 38 39 40 36 H 0.000000 37 O 8.013356 0.000000 38 C 8.620746 1.439470 0.000000 39 H 9.659714 2.017047 1.083809 0.000000 40 H 8.608762 2.085498 1.088375 1.780247 0.000000 41 H 8.296424 2.084201 1.088496 1.780434 1.789376 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3928774 0.1592238 0.1221072 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1902.7958631780 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1902.7047070175 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53972 LenP2D= 109360. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.05D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000269 -0.000798 -0.002670 Rot= 1.000000 0.000341 0.000047 -0.000079 Ang= 0.04 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26784432. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 2978. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2542 2165. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 2978. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2968 498. Error on total polarization charges = 0.01951 SCF Done: E(RB3LYP) = -1383.68666325 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.63409880D+02 **** Warning!!: The smallest alpha delta epsilon is 0.98893187D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41743 -19.20608 -19.15174 -19.14274 -10.29229 Alpha occ. eigenvalues -- -10.25818 -10.24708 -10.24107 -10.23738 -10.22807 Alpha occ. eigenvalues -- -10.22460 -10.22059 -10.21867 -10.21301 -10.20955 Alpha occ. eigenvalues -- -10.20365 -10.19547 -10.18416 -10.17848 -10.17733 Alpha occ. eigenvalues -- -10.17344 -10.17143 -9.35024 -7.10657 -7.10584 Alpha occ. eigenvalues -- -7.10578 -1.11857 -1.06016 -1.05522 -0.90472 Alpha occ. eigenvalues -- -0.86175 -0.85130 -0.80193 -0.79606 -0.78881 Alpha occ. eigenvalues -- -0.75288 -0.74401 -0.72912 -0.70967 -0.68992 Alpha occ. eigenvalues -- -0.65656 -0.63940 -0.62877 -0.61102 -0.60836 Alpha occ. eigenvalues -- -0.57786 -0.56997 -0.54680 -0.54436 -0.52725 Alpha occ. eigenvalues -- -0.50999 -0.50277 -0.49747 -0.49289 -0.47900 Alpha occ. eigenvalues -- -0.47384 -0.46607 -0.45673 -0.44697 -0.44319 Alpha occ. eigenvalues -- -0.43470 -0.43300 -0.42330 -0.42044 -0.41504 Alpha occ. eigenvalues -- -0.40332 -0.39470 -0.38733 -0.37947 -0.37252 Alpha occ. eigenvalues -- -0.36785 -0.36222 -0.35700 -0.34701 -0.34244 Alpha occ. eigenvalues -- -0.33734 -0.30101 -0.28261 -0.27596 -0.25926 Alpha occ. eigenvalues -- -0.25596 -0.25039 -0.24940 -0.23179 Alpha virt. eigenvalues -- -0.13290 -0.04261 -0.01875 -0.00729 -0.00229 Alpha virt. eigenvalues -- 0.03067 0.04159 0.04505 0.05132 0.05783 Alpha virt. eigenvalues -- 0.06410 0.07239 0.07509 0.08635 0.08934 Alpha virt. eigenvalues -- 0.09219 0.09635 0.09791 0.10470 0.10994 Alpha virt. eigenvalues -- 0.11440 0.11843 0.12112 0.12334 0.12837 Alpha virt. eigenvalues -- 0.13570 0.13868 0.14350 0.14460 0.15284 Alpha virt. eigenvalues -- 0.15902 0.16577 0.17250 0.17743 0.18329 Alpha virt. eigenvalues -- 0.18874 0.19562 0.19626 0.19938 0.20435 Alpha virt. eigenvalues -- 0.21169 0.21370 0.21785 0.21930 0.22470 Alpha virt. eigenvalues -- 0.22976 0.23042 0.23827 0.24202 0.24619 Alpha virt. eigenvalues -- 0.25016 0.25405 0.25741 0.26963 0.27355 Alpha virt. eigenvalues -- 0.27806 0.28012 0.28780 0.29019 0.29951 Alpha virt. eigenvalues -- 0.30072 0.31013 0.31183 0.31835 0.32053 Alpha virt. eigenvalues -- 0.32490 0.33240 0.33520 0.33525 0.33862 Alpha virt. eigenvalues -- 0.34736 0.35258 0.35398 0.35950 0.36240 Alpha virt. eigenvalues -- 0.36935 0.37250 0.37317 0.37634 0.37913 Alpha virt. eigenvalues -- 0.38529 0.38819 0.39202 0.39539 0.39865 Alpha virt. eigenvalues -- 0.40289 0.40789 0.40929 0.41334 0.41810 Alpha virt. eigenvalues -- 0.42286 0.42323 0.42741 0.43026 0.43358 Alpha virt. eigenvalues -- 0.43513 0.44012 0.44287 0.44376 0.44869 Alpha virt. eigenvalues -- 0.45396 0.45817 0.45905 0.46391 0.46736 Alpha virt. eigenvalues -- 0.46826 0.47669 0.48494 0.48845 0.48931 Alpha virt. eigenvalues -- 0.49612 0.49949 0.50286 0.50532 0.50817 Alpha virt. eigenvalues -- 0.51583 0.52081 0.52230 0.53209 0.53484 Alpha virt. eigenvalues -- 0.54300 0.54551 0.56097 0.57228 0.58011 Alpha virt. eigenvalues -- 0.58430 0.58911 0.59368 0.59920 0.60653 Alpha virt. eigenvalues -- 0.60965 0.61382 0.61493 0.62164 0.63122 Alpha virt. eigenvalues -- 0.63451 0.63784 0.64773 0.65554 0.66114 Alpha virt. eigenvalues -- 0.66559 0.66709 0.67083 0.67551 0.68118 Alpha virt. eigenvalues -- 0.68294 0.68951 0.69695 0.70548 0.71484 Alpha virt. eigenvalues -- 0.71589 0.72195 0.72323 0.73510 0.74034 Alpha virt. eigenvalues -- 0.74418 0.75748 0.75910 0.76354 0.76821 Alpha virt. eigenvalues -- 0.77582 0.78532 0.78664 0.79099 0.79668 Alpha virt. eigenvalues -- 0.80648 0.81217 0.81974 0.82276 0.82839 Alpha virt. eigenvalues -- 0.83402 0.84010 0.84898 0.85057 0.86112 Alpha virt. eigenvalues -- 0.86363 0.87252 0.87952 0.88737 0.88967 Alpha virt. eigenvalues -- 0.89635 0.90903 0.91202 0.91733 0.92450 Alpha virt. eigenvalues -- 0.93011 0.93699 0.93974 0.94750 0.94830 Alpha virt. eigenvalues -- 0.95664 0.96439 0.96574 0.97199 0.97318 Alpha virt. eigenvalues -- 0.97954 0.98514 0.99270 0.99490 1.00494 Alpha virt. eigenvalues -- 1.00727 1.01631 1.02040 1.02311 1.02717 Alpha virt. eigenvalues -- 1.04335 1.04693 1.05135 1.05256 1.05677 Alpha virt. eigenvalues -- 1.06280 1.07040 1.07624 1.08357 1.09114 Alpha virt. eigenvalues -- 1.10298 1.10622 1.11579 1.12111 1.13195 Alpha virt. eigenvalues -- 1.13553 1.14053 1.14944 1.15263 1.16415 Alpha virt. eigenvalues -- 1.17180 1.17820 1.18238 1.18444 1.19399 Alpha virt. eigenvalues -- 1.20456 1.20807 1.21314 1.21801 1.22033 Alpha virt. eigenvalues -- 1.23175 1.23658 1.24144 1.24344 1.24827 Alpha virt. eigenvalues -- 1.26390 1.26790 1.26952 1.28565 1.29247 Alpha virt. eigenvalues -- 1.29934 1.30149 1.30660 1.31391 1.31814 Alpha virt. eigenvalues -- 1.32142 1.32826 1.33327 1.33868 1.34420 Alpha virt. eigenvalues -- 1.34790 1.35406 1.35906 1.36536 1.37392 Alpha virt. eigenvalues -- 1.37833 1.38052 1.38603 1.39260 1.39704 Alpha virt. eigenvalues -- 1.39914 1.40469 1.41423 1.41891 1.42315 Alpha virt. eigenvalues -- 1.43104 1.43575 1.45018 1.45562 1.46118 Alpha virt. eigenvalues -- 1.46421 1.47408 1.47768 1.48364 1.48576 Alpha virt. eigenvalues -- 1.49089 1.49697 1.50299 1.51095 1.52065 Alpha virt. eigenvalues -- 1.52578 1.53272 1.53549 1.54626 1.54862 Alpha virt. eigenvalues -- 1.55516 1.55900 1.57129 1.57950 1.58223 Alpha virt. eigenvalues -- 1.58709 1.59569 1.59742 1.61539 1.62052 Alpha virt. eigenvalues -- 1.62263 1.63920 1.64336 1.65466 1.65618 Alpha virt. eigenvalues -- 1.66522 1.66769 1.66837 1.68178 1.68442 Alpha virt. eigenvalues -- 1.70046 1.70747 1.72928 1.72966 1.73481 Alpha virt. eigenvalues -- 1.74739 1.75542 1.76521 1.77593 1.78421 Alpha virt. eigenvalues -- 1.79346 1.80932 1.81370 1.82220 1.83571 Alpha virt. eigenvalues -- 1.84134 1.84307 1.84817 1.86272 1.87126 Alpha virt. eigenvalues -- 1.88157 1.88223 1.89428 1.90219 1.90608 Alpha virt. eigenvalues -- 1.91067 1.91484 1.92611 1.94277 1.94797 Alpha virt. eigenvalues -- 1.95570 1.97107 1.97455 1.97965 1.99190 Alpha virt. eigenvalues -- 1.99607 2.00345 2.02519 2.03144 2.03877 Alpha virt. eigenvalues -- 2.04670 2.06043 2.06307 2.06721 2.07659 Alpha virt. eigenvalues -- 2.10081 2.10730 2.12140 2.13005 2.13739 Alpha virt. eigenvalues -- 2.14699 2.15096 2.16402 2.16663 2.16864 Alpha virt. eigenvalues -- 2.17360 2.17916 2.18457 2.18597 2.19298 Alpha virt. eigenvalues -- 2.19861 2.20536 2.21872 2.23640 2.24182 Alpha virt. eigenvalues -- 2.25169 2.25804 2.26170 2.27514 2.28313 Alpha virt. eigenvalues -- 2.28821 2.30016 2.30565 2.32034 2.32725 Alpha virt. eigenvalues -- 2.33807 2.34458 2.34843 2.36770 2.37126 Alpha virt. eigenvalues -- 2.37910 2.39278 2.40425 2.40947 2.41581 Alpha virt. eigenvalues -- 2.42991 2.45204 2.46045 2.48218 2.49079 Alpha virt. eigenvalues -- 2.49974 2.51024 2.52235 2.53599 2.54430 Alpha virt. eigenvalues -- 2.54842 2.56419 2.57672 2.58827 2.59240 Alpha virt. eigenvalues -- 2.60269 2.62478 2.63517 2.63928 2.65145 Alpha virt. eigenvalues -- 2.65715 2.66466 2.66898 2.67685 2.68418 Alpha virt. eigenvalues -- 2.69165 2.70251 2.70721 2.71698 2.72093 Alpha virt. eigenvalues -- 2.72824 2.73748 2.74014 2.75032 2.75317 Alpha virt. eigenvalues -- 2.75741 2.76312 2.76548 2.76861 2.77994 Alpha virt. eigenvalues -- 2.78460 2.78842 2.80308 2.80547 2.81903 Alpha virt. eigenvalues -- 2.82429 2.82810 2.83081 2.83643 2.84249 Alpha virt. eigenvalues -- 2.85239 2.85477 2.86038 2.86383 2.86683 Alpha virt. eigenvalues -- 2.87747 2.88275 2.89181 2.90044 2.90600 Alpha virt. eigenvalues -- 2.91640 2.92072 2.92685 2.93445 2.93807 Alpha virt. eigenvalues -- 2.95520 2.95883 2.96165 2.96667 2.97677 Alpha virt. eigenvalues -- 2.97955 2.98394 2.99538 2.99773 3.00842 Alpha virt. eigenvalues -- 3.00858 3.01408 3.02237 3.02486 3.03037 Alpha virt. eigenvalues -- 3.03217 3.03778 3.03856 3.04486 3.05295 Alpha virt. eigenvalues -- 3.05900 3.06499 3.07095 3.07322 3.07903 Alpha virt. eigenvalues -- 3.08228 3.09045 3.10050 3.10999 3.11872 Alpha virt. eigenvalues -- 3.12227 3.13001 3.13201 3.13367 3.14015 Alpha virt. eigenvalues -- 3.14552 3.15008 3.15840 3.16320 3.16972 Alpha virt. eigenvalues -- 3.17558 3.18256 3.18465 3.19641 3.20017 Alpha virt. eigenvalues -- 3.20764 3.21363 3.21648 3.22050 3.22483 Alpha virt. eigenvalues -- 3.23883 3.24210 3.25091 3.25792 3.26764 Alpha virt. eigenvalues -- 3.26974 3.27048 3.27369 3.28267 3.28643 Alpha virt. eigenvalues -- 3.29255 3.30088 3.30583 3.30892 3.31745 Alpha virt. eigenvalues -- 3.32153 3.33453 3.33838 3.34432 3.34652 Alpha virt. eigenvalues -- 3.35336 3.36208 3.36849 3.37652 3.38127 Alpha virt. eigenvalues -- 3.39160 3.39241 3.39651 3.40443 3.41734 Alpha virt. eigenvalues -- 3.42329 3.42466 3.43836 3.44454 3.44829 Alpha virt. eigenvalues -- 3.45017 3.45736 3.46391 3.46420 3.47194 Alpha virt. eigenvalues -- 3.48031 3.48960 3.49573 3.49727 3.50078 Alpha virt. eigenvalues -- 3.51102 3.51292 3.51870 3.52903 3.53251 Alpha virt. eigenvalues -- 3.54051 3.54865 3.55784 3.55924 3.57360 Alpha virt. eigenvalues -- 3.57920 3.58699 3.59259 3.60327 3.60579 Alpha virt. eigenvalues -- 3.61847 3.62178 3.62798 3.63453 3.64532 Alpha virt. eigenvalues -- 3.64862 3.66220 3.66975 3.67273 3.67829 Alpha virt. eigenvalues -- 3.69279 3.69769 3.70249 3.70856 3.71993 Alpha virt. eigenvalues -- 3.72105 3.73294 3.73765 3.74209 3.74872 Alpha virt. eigenvalues -- 3.76031 3.76276 3.77153 3.77630 3.78778 Alpha virt. eigenvalues -- 3.79099 3.80179 3.80355 3.80644 3.80964 Alpha virt. eigenvalues -- 3.81469 3.83089 3.83484 3.84343 3.84456 Alpha virt. eigenvalues -- 3.85027 3.85651 3.85912 3.87233 3.87824 Alpha virt. eigenvalues -- 3.88034 3.88409 3.89216 3.89481 3.90761 Alpha virt. eigenvalues -- 3.91269 3.91771 3.92798 3.93412 3.94720 Alpha virt. eigenvalues -- 3.94972 3.96017 3.96342 3.97397 3.97947 Alpha virt. eigenvalues -- 3.98371 3.98768 3.99559 4.01163 4.02638 Alpha virt. eigenvalues -- 4.03001 4.03792 4.04272 4.04614 4.05365 Alpha virt. eigenvalues -- 4.06106 4.06937 4.07535 4.08154 4.09210 Alpha virt. eigenvalues -- 4.09636 4.10241 4.10473 4.11618 4.11919 Alpha virt. eigenvalues -- 4.12723 4.13685 4.15205 4.15688 4.15938 Alpha virt. eigenvalues -- 4.16656 4.17222 4.18725 4.19507 4.19834 Alpha virt. eigenvalues -- 4.20387 4.21223 4.21324 4.22244 4.23047 Alpha virt. eigenvalues -- 4.23570 4.23763 4.24055 4.24724 4.25612 Alpha virt. eigenvalues -- 4.26100 4.26747 4.27121 4.28201 4.28602 Alpha virt. eigenvalues -- 4.28982 4.30408 4.30796 4.31292 4.32639 Alpha virt. eigenvalues -- 4.33298 4.34597 4.34933 4.36017 4.36687 Alpha virt. eigenvalues -- 4.37692 4.38023 4.38864 4.40844 4.41865 Alpha virt. eigenvalues -- 4.42687 4.43780 4.44828 4.45352 4.47466 Alpha virt. eigenvalues -- 4.49024 4.49910 4.50308 4.50803 4.51508 Alpha virt. eigenvalues -- 4.52248 4.52460 4.53314 4.53657 4.55433 Alpha virt. eigenvalues -- 4.56973 4.57113 4.59398 4.59752 4.61827 Alpha virt. eigenvalues -- 4.62461 4.63621 4.65074 4.65724 4.66793 Alpha virt. eigenvalues -- 4.68207 4.68437 4.68942 4.70420 4.70864 Alpha virt. eigenvalues -- 4.71162 4.71467 4.72110 4.72905 4.73519 Alpha virt. eigenvalues -- 4.74127 4.75734 4.76756 4.77090 4.77786 Alpha virt. eigenvalues -- 4.80225 4.80850 4.81678 4.82506 4.84669 Alpha virt. eigenvalues -- 4.86635 4.87068 4.88598 4.90212 4.90647 Alpha virt. eigenvalues -- 4.91740 4.93382 4.94417 4.95370 4.95943 Alpha virt. eigenvalues -- 4.95982 4.97406 4.98077 4.99736 5.00283 Alpha virt. eigenvalues -- 5.01551 5.02402 5.02970 5.04674 5.05431 Alpha virt. eigenvalues -- 5.07604 5.11107 5.11436 5.12614 5.13107 Alpha virt. eigenvalues -- 5.14173 5.14511 5.16668 5.17711 5.18759 Alpha virt. eigenvalues -- 5.19652 5.20625 5.22667 5.23469 5.24961 Alpha virt. eigenvalues -- 5.25748 5.26554 5.26928 5.29348 5.30314 Alpha virt. eigenvalues -- 5.30946 5.31379 5.32631 5.33376 5.34817 Alpha virt. eigenvalues -- 5.35978 5.37133 5.38173 5.38431 5.40481 Alpha virt. eigenvalues -- 5.42085 5.43030 5.44508 5.45964 5.47796 Alpha virt. eigenvalues -- 5.50453 5.51403 5.52784 5.53811 5.54276 Alpha virt. eigenvalues -- 5.54997 5.56254 5.57607 5.59344 5.60850 Alpha virt. eigenvalues -- 5.62356 5.63567 5.64596 5.67132 5.68176 Alpha virt. eigenvalues -- 5.69688 5.70414 5.73403 5.75441 5.75971 Alpha virt. eigenvalues -- 5.78971 5.80725 5.84704 5.86926 5.89084 Alpha virt. eigenvalues -- 5.92454 5.94169 5.97332 6.01684 6.05076 Alpha virt. eigenvalues -- 6.05850 6.09500 6.10128 6.19946 6.24001 Alpha virt. eigenvalues -- 6.25706 6.31593 6.35245 6.41315 6.43189 Alpha virt. eigenvalues -- 6.49436 6.58465 6.66680 6.69636 6.78799 Alpha virt. eigenvalues -- 6.81680 6.84305 6.85329 6.89391 6.90726 Alpha virt. eigenvalues -- 6.91204 6.93531 7.09240 7.16550 7.28494 Alpha virt. eigenvalues -- 7.30430 7.42140 7.47281 7.48369 7.57973 Alpha virt. eigenvalues -- 8.13276 8.13323 8.16948 8.19650 8.27314 Alpha virt. eigenvalues -- 10.78281 10.82364 10.97559 22.63649 22.79891 Alpha virt. eigenvalues -- 22.99690 23.06511 23.11273 23.13589 23.15249 Alpha virt. eigenvalues -- 23.20775 23.22437 23.25794 23.27962 23.29583 Alpha virt. eigenvalues -- 23.34935 23.40940 23.50052 23.55593 24.02138 Alpha virt. eigenvalues -- 24.05892 24.83669 44.24908 44.31433 44.44665 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.355741 0.037249 0.241836 -0.271065 0.143924 0.300010 2 C 0.037249 6.348929 -0.387905 0.332510 -0.286095 0.153900 3 C 0.241836 -0.387905 5.817429 -0.020662 0.294388 -0.273081 4 C -0.271065 0.332510 -0.020662 5.524454 0.119391 0.174576 5 C 0.143924 -0.286095 0.294388 0.119391 5.260219 0.275280 6 C 0.300010 0.153900 -0.273081 0.174576 0.275280 5.162517 7 C -0.074463 0.229243 -0.042471 -0.002086 -0.002176 0.004394 8 O 0.037360 -0.139024 0.004745 -0.000443 0.000538 0.001003 9 C -0.004600 0.010510 0.000803 0.000157 -0.000076 0.000098 10 C 0.000645 -0.008649 0.003975 -0.000381 0.000167 -0.000351 11 C 0.029389 0.047520 -0.085423 0.011485 -0.003273 0.002518 12 C -0.008638 -0.037001 -0.006272 -0.004130 0.001491 -0.000840 13 O 0.005310 -0.161556 0.371780 -0.078808 0.011591 -0.002001 14 H 0.437127 -0.064846 0.018049 -0.007692 0.013916 -0.037248 15 H -0.012882 0.043011 -0.112728 0.455885 -0.077146 0.024646 16 H 0.009237 -0.004164 0.011509 -0.037140 0.427237 -0.037712 17 H -0.000155 0.000102 -0.000011 -0.000007 0.000000 0.000004 18 H 0.002231 -0.003373 0.001025 -0.000108 0.000014 0.000079 19 H -0.001330 0.003916 -0.000097 0.000015 -0.000012 -0.000096 20 H -0.000483 0.005796 -0.000538 0.000095 -0.000014 0.000030 21 H -0.044863 0.012827 -0.004768 0.012236 -0.040499 0.434580 22 H 0.000967 -0.003129 0.000344 -0.000022 0.000006 0.000019 23 H -0.002656 0.007523 -0.003388 0.004969 -0.000935 0.000874 24 C 0.002228 -0.028503 0.022413 -0.004361 0.001388 -0.000796 25 C -0.000090 0.002440 -0.001274 0.000539 -0.000131 0.000057 26 C -0.000130 -0.002811 0.004180 0.000241 0.000003 -0.000006 27 C 0.000041 -0.000922 0.000256 -0.000302 0.000068 -0.000017 28 H -0.000125 0.000201 0.000075 0.001214 -0.000152 0.000041 29 C 0.000010 -0.000116 -0.000180 -0.000043 0.000003 -0.000001 30 H -0.000000 -0.000185 0.000221 0.000003 0.000000 -0.000000 31 C -0.000003 0.000067 0.000090 0.000026 -0.000003 0.000001 32 H 0.000000 -0.000003 -0.000001 -0.000003 0.000000 -0.000000 33 H 0.000000 0.000001 -0.000003 -0.000000 0.000000 -0.000000 34 H 0.001168 0.009662 -0.028368 -0.014172 0.004048 -0.000788 35 Cl -0.000548 0.000710 -0.005858 -0.005755 -0.005824 0.000628 36 H 0.005437 -0.073235 0.007652 0.000508 -0.000301 0.000732 37 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 40 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 41 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.074463 0.037360 -0.004600 0.000645 0.029389 -0.008638 2 C 0.229243 -0.139024 0.010510 -0.008649 0.047520 -0.037001 3 C -0.042471 0.004745 0.000803 0.003975 -0.085423 -0.006272 4 C -0.002086 -0.000443 0.000157 -0.000381 0.011485 -0.004130 5 C -0.002176 0.000538 -0.000076 0.000167 -0.003273 0.001491 6 C 0.004394 0.001003 0.000098 -0.000351 0.002518 -0.000840 7 C 4.852363 0.327404 -0.036627 -0.023589 0.214718 -0.008809 8 O 0.327404 8.042865 0.286749 -0.065041 -0.094029 0.022014 9 C -0.036627 0.286749 4.708478 0.293806 -0.073802 0.008434 10 C -0.023589 -0.065041 0.293806 4.989773 0.294171 -0.030379 11 C 0.214718 -0.094029 -0.073802 0.294171 5.271764 0.072929 12 C 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0.432459 -0.002590 34 H 0.000320 0.000764 0.000438 -0.000599 -0.000161 0.000114 35 Cl -0.038340 0.004354 0.031065 0.007016 0.000524 0.000092 36 H 0.000125 0.000798 -0.000018 0.000003 0.000013 0.000220 37 O 0.001856 0.013199 -0.050578 -0.000134 -0.081788 -0.000075 38 C -0.000302 -0.005728 0.001788 0.000022 -0.007361 -0.000092 39 H 0.000105 0.000505 -0.001068 0.000000 -0.000933 0.000002 40 H -0.000467 -0.002577 0.002835 -0.000003 0.004698 -0.000029 41 H -0.000014 -0.001396 0.001262 -0.000001 0.003542 0.000008 31 32 33 34 35 36 1 C -0.000003 0.000000 0.000000 0.001168 -0.000548 0.005437 2 C 0.000067 -0.000003 0.000001 0.009662 0.000710 -0.073235 3 C 0.000090 -0.000001 -0.000003 -0.028368 -0.005858 0.007652 4 C 0.000026 -0.000003 -0.000000 -0.014172 -0.005755 0.000508 5 C -0.000003 0.000000 0.000000 0.004048 -0.005824 -0.000301 6 C 0.000001 -0.000000 -0.000000 -0.000788 0.000628 0.000732 7 C -0.000053 0.000000 0.000002 -0.004567 0.001089 0.401347 8 O 0.000000 -0.000000 -0.000000 -0.000004 -0.000000 -0.028574 9 C -0.000001 0.000000 0.000000 -0.000026 0.000003 0.000761 10 C 0.000060 -0.000002 -0.000005 0.000036 -0.000000 0.006540 11 C -0.000386 0.000023 0.000130 -0.001252 -0.000124 -0.038699 12 C -0.002468 -0.000531 -0.000629 0.002791 -0.014471 0.003995 13 O 0.000077 0.000000 -0.000002 0.315484 -0.054608 0.004818 14 H -0.000000 0.000000 0.000000 0.000040 -0.000002 0.001738 15 H 0.000015 -0.000003 -0.000000 0.000220 0.040918 0.000080 16 H -0.000000 0.000000 0.000000 -0.000020 -0.000181 -0.000000 17 H -0.000011 0.000000 0.000002 0.000001 -0.000000 -0.000236 18 H 0.000017 -0.000001 -0.000001 0.000002 -0.000000 0.000573 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.001495 20 H -0.000011 -0.000000 0.000012 -0.000221 0.000001 -0.008148 21 H 0.000000 -0.000000 -0.000000 -0.000008 0.000002 0.000010 22 H 0.000002 -0.000000 -0.000001 0.000001 -0.000000 0.005595 23 H 0.000567 -0.000072 0.000000 -0.000284 -0.000686 0.000660 24 C -0.118535 0.012540 0.007844 -0.000276 0.023601 -0.000232 25 C 0.067385 -0.031820 -0.000016 0.000320 -0.038340 0.000125 26 C 0.141361 -0.006016 -0.024610 0.000764 0.004354 0.000798 27 C 0.287353 0.435975 0.003329 0.000438 0.031065 -0.000018 28 H 0.012309 -0.006606 0.000026 -0.000599 0.007016 0.000003 29 C 0.178434 0.016447 0.432459 -0.000161 0.000524 0.000013 30 H 0.000954 0.000057 -0.002590 0.000114 0.000092 0.000220 31 C 4.898434 -0.067935 -0.038127 -0.000035 -0.006376 0.000009 32 H -0.067935 0.484963 -0.000015 0.000010 0.000792 -0.000000 33 H -0.038127 -0.000015 0.470591 -0.000002 0.000008 -0.000001 34 H -0.000035 0.000010 -0.000002 0.392589 0.089743 0.000185 35 Cl -0.006376 0.000792 0.000008 0.089743 17.753571 0.000006 36 H 0.000009 -0.000000 -0.000001 0.000185 0.000006 0.599731 37 O 0.404196 0.010498 -0.007776 -0.000000 -0.000019 0.000000 38 C -0.056451 -0.000433 0.003544 -0.000000 -0.000018 0.000000 39 H 0.003201 -0.000214 -0.000503 -0.000000 0.000000 0.000000 40 H -0.008563 0.000167 0.001601 0.000000 0.000001 0.000000 41 H -0.007134 0.000120 0.000967 -0.000000 0.000000 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000001 -0.000000 -0.000001 0.000002 12 C 0.000091 0.000075 -0.000001 0.000007 -0.000009 13 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H 0.000000 0.000001 0.000000 -0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.001942 0.000853 -0.000074 0.000408 0.000094 25 C 0.001856 -0.000302 0.000105 -0.000467 -0.000014 26 C 0.013199 -0.005728 0.000505 -0.002577 -0.001396 27 C -0.050578 0.001788 -0.001068 0.002835 0.001262 28 H -0.000134 0.000022 0.000000 -0.000003 -0.000001 29 C -0.081788 -0.007361 -0.000933 0.004698 0.003542 30 H -0.000075 -0.000092 0.000002 -0.000029 0.000008 31 C 0.404196 -0.056451 0.003201 -0.008563 -0.007134 32 H 0.010498 -0.000433 -0.000214 0.000167 0.000120 33 H -0.007776 0.003544 -0.000503 0.001601 0.000967 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000019 -0.000018 0.000000 0.000001 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.814629 0.230996 -0.027221 -0.036725 -0.036373 38 C 0.230996 4.763837 0.404167 0.408904 0.410118 39 H -0.027221 0.404167 0.517584 -0.018886 -0.018563 40 H -0.036725 0.408904 -0.018886 0.541397 -0.032051 41 H -0.036373 0.410118 -0.018563 -0.032051 0.538765 Mulliken charges: 1 1 C -0.187877 2 C -0.044601 3 C 0.172260 4 C -0.191125 5 C -0.137034 6 C -0.183051 7 C 0.201586 8 O -0.360719 9 C 0.028287 10 C -0.182084 11 C 0.031258 12 C 0.105383 13 O -0.385465 14 H 0.145458 15 H 0.108298 16 H 0.148591 17 H 0.108013 18 H 0.102691 19 H 0.099429 20 H 0.084755 21 H 0.144651 22 H 0.086072 23 H 0.178963 24 C 0.003291 25 C -0.065005 26 C -0.151308 27 C -0.189288 28 H 0.145477 29 C -0.150405 30 H 0.159787 31 C 0.311534 32 H 0.152063 33 H 0.153764 34 H 0.233168 35 Cl -0.821312 36 H 0.109403 37 O -0.232832 38 C -0.153922 39 H 0.141899 40 H 0.139284 41 H 0.140661 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.042420 2 C -0.044601 3 C 0.172260 4 C -0.082827 5 C 0.011557 6 C -0.038400 7 C 0.310989 8 O -0.360719 9 C 0.213789 10 C 0.028620 11 C 0.116013 12 C 0.284346 13 O -0.152298 24 C 0.003291 25 C 0.080473 26 C 0.008479 27 C -0.037225 29 C 0.003359 31 C 0.311534 35 Cl -0.821312 37 O -0.232832 38 C 0.267923 Electronic spatial extent (au): = 8737.9114 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.7017 Y= 16.3376 Z= 3.2075 Tot= 18.3445 Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.9188 YY= -173.8773 ZZ= -135.3566 XY= -14.5807 XZ= 10.5589 YZ= -14.3925 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 39.7987 YY= -39.1598 ZZ= -0.6390 XY= -14.5807 XZ= 10.5589 YZ= -14.3925 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -358.6565 YYY= 396.8320 ZZZ= 26.0291 XYY= 47.1789 XXY= 78.3447 XXZ= -5.4625 XZZ= -25.1644 YZZ= 71.1451 YYZ= 51.8834 XYZ= 17.8923 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6016.7596 YYYY= -3869.4008 ZZZZ= -590.8410 XXXY= -164.6170 XXXZ= 401.7545 YYYX= -179.1175 YYYZ= -149.3185 ZZZX= -26.4426 ZZZY= -21.7459 XXYY= -1847.8329 XXZZ= -1388.7681 YYZZ= -666.1192 XXYZ= -47.9079 YYXZ= 3.0783 ZZXY= 8.5239 N-N= 1.902704707018D+03 E-N=-7.050999738492D+03 KE= 1.378343159034D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 591.748 28.921 366.425 25.259 -32.071 286.248 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53972 LenP2D= 109360. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030132 0.000028310 0.000005613 2 6 -0.000009566 0.000003357 -0.000016785 3 6 0.000001402 -0.000010136 0.000000527 4 6 0.000004885 0.000014165 0.000035683 5 6 -0.000013787 0.000038192 0.000056635 6 6 -0.000027213 0.000053744 0.000042994 7 6 -0.000021219 -0.000010989 -0.000055234 8 8 -0.000068893 0.000011545 -0.000114206 9 6 0.000039509 -0.000012604 -0.000031171 10 6 0.000060363 -0.000034960 0.000026296 11 6 -0.000001190 0.000012517 -0.000004768 12 6 -0.000003904 0.000000342 -0.000012040 13 8 0.000014810 -0.000033445 -0.000019119 14 1 -0.000040964 0.000039623 -0.000006555 15 1 0.000015794 0.000002314 0.000046607 16 1 -0.000011170 0.000055970 0.000086686 17 1 0.000097869 -0.000042637 0.000090473 18 1 0.000099856 -0.000067089 -0.000032214 19 1 0.000060558 -0.000064070 -0.000047576 20 1 -0.000004233 0.000043535 0.000031147 21 1 -0.000040492 0.000071294 0.000061161 22 1 -0.000003502 0.000007779 0.000050989 23 1 -0.000005195 -0.000014029 -0.000030998 24 6 -0.000008034 0.000002115 -0.000012116 25 6 0.000003083 -0.000020936 -0.000034545 26 6 -0.000007795 0.000025287 0.000010117 27 6 -0.000000826 -0.000027581 -0.000036159 28 1 0.000003606 -0.000037539 -0.000053214 29 6 -0.000012828 0.000020465 0.000010593 30 1 -0.000016681 0.000043861 0.000029715 31 6 -0.000001073 -0.000005014 -0.000014332 32 1 0.000007854 -0.000045787 -0.000055746 33 1 -0.000013494 0.000038429 0.000029312 34 1 0.000015840 -0.000032670 -0.000016959 35 17 0.000017207 -0.000037324 -0.000012011 36 1 -0.000062281 -0.000052532 -0.000020402 37 8 -0.000002032 -0.000009335 -0.000020257 38 6 -0.000007830 0.000010395 0.000001551 39 1 -0.000003323 -0.000005052 -0.000006019 40 1 -0.000014242 -0.000001233 0.000035342 41 1 -0.000010736 0.000041725 0.000000983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114206 RMS 0.000036072 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 40 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09991 NET REACTION COORDINATE UP TO THIS POINT = 4.09661 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.100405 -0.319071 0.360372 2 6 0 2.887761 -0.311741 -0.319259 3 6 0 2.205514 -1.522896 -0.496007 4 6 0 2.724203 -2.714559 0.004625 5 6 0 3.942265 -2.700278 0.672857 6 6 0 4.632266 -1.506292 0.854262 7 6 0 2.286466 0.934464 -0.914414 8 8 0 3.132840 2.056653 -0.677026 9 6 0 2.369513 3.167132 -0.211242 10 6 0 1.193819 2.551909 0.530858 11 6 0 0.859933 1.356204 -0.398684 12 6 0 0.090054 0.351005 0.333575 13 8 0 1.014264 -1.447746 -1.139410 14 1 0 4.625271 0.614696 0.495292 15 1 0 2.168545 -3.631357 -0.132950 16 1 0 4.350101 -3.627163 1.053534 17 1 0 0.345927 3.223165 0.641566 18 1 0 1.502218 2.202482 1.515875 19 1 0 3.011017 3.775205 0.423508 20 1 0 0.299952 1.735184 -1.248951 21 1 0 5.579322 -1.498248 1.375761 22 1 0 2.021902 3.773393 -1.054088 23 1 0 0.639422 -0.210779 1.079597 24 6 0 -1.279296 0.157656 0.305421 25 6 0 -1.858204 -0.769271 1.223443 26 6 0 -2.144159 0.826011 -0.605452 27 6 0 -3.201577 -0.991916 1.246779 28 1 0 -1.208836 -1.295723 1.907737 29 6 0 -3.490574 0.594940 -0.601469 30 1 0 -1.736208 1.523195 -1.320992 31 6 0 -4.037000 -0.317855 0.330133 32 1 0 -3.651041 -1.687581 1.939496 33 1 0 -4.126157 1.105828 -1.305799 34 1 0 0.454275 -2.269364 -0.999167 35 17 0 -0.790301 -3.751206 -0.679636 36 1 0 2.184484 0.784309 -1.993035 37 8 0 -5.324173 -0.605644 0.408584 38 6 0 -6.261896 0.008405 -0.494645 39 1 0 -7.229194 -0.396196 -0.220294 40 1 0 -6.259158 1.089317 -0.367435 41 1 0 -6.023964 -0.256265 -1.523315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390128 0.000000 3 C 2.402747 1.401284 0.000000 4 C 2.785471 2.430059 1.392743 0.000000 5 C 2.406824 2.793095 2.401828 1.389393 0.000000 6 C 1.391509 2.418140 2.777162 2.412985 1.390903 7 C 2.546921 1.506252 2.494040 3.788353 4.297959 8 O 2.767028 2.407769 3.702144 4.836951 5.010563 9 C 3.933999 3.518922 4.701526 5.896329 6.138541 10 C 4.088990 3.434040 4.322269 5.509509 5.929552 11 C 3.726040 2.626868 3.179508 4.495472 5.206152 12 C 4.066035 2.948320 2.945315 4.055199 4.925949 13 O 3.612135 2.339476 1.355983 2.416097 3.664197 14 H 1.079634 2.130897 3.377455 3.865069 3.389260 15 H 3.866094 3.401740 2.139810 1.080834 2.159240 16 H 3.389143 3.874922 3.380573 2.139299 1.081832 17 H 5.169392 4.458662 5.222760 6.427944 6.929777 18 H 3.800526 3.407164 4.291938 5.287194 5.540899 19 H 4.237198 4.155722 5.437298 6.509590 6.546852 20 H 4.610133 3.427971 3.848788 5.220025 6.052530 21 H 2.146781 3.394906 3.858329 3.392806 2.149164 22 H 4.803034 4.240048 5.328774 6.611174 6.969831 23 H 3.536583 2.649910 2.580082 3.430859 4.155938 24 C 5.401062 4.239684 3.951005 4.936406 5.963849 25 C 6.037599 5.011333 4.476412 5.125244 6.138190 26 C 6.421730 5.166876 4.944592 6.050519 7.149360 27 C 7.386297 6.324172 5.705775 6.294864 7.367657 28 H 5.615712 4.765484 4.181791 4.593879 5.480104 29 C 7.706071 6.448634 6.077974 7.067078 8.229792 30 H 6.347202 5.074598 5.049399 6.293734 7.352429 31 C 8.137461 6.955147 6.411209 7.180809 8.334391 32 H 8.028161 7.053428 6.344921 6.741079 7.764550 33 H 8.513683 7.223421 6.903333 7.952359 9.137886 34 H 4.352729 3.196313 1.969066 2.521581 3.891970 35 Cl 6.064666 5.048557 3.738180 3.727545 5.032978 36 H 3.229044 2.120720 2.750405 4.064975 4.726428 37 O 9.429057 8.249364 7.639098 8.329890 9.503905 38 C 10.402672 9.156937 8.604761 9.402861 10.621909 39 H 11.344732 10.117792 9.505745 10.222305 11.441504 40 H 10.480163 9.253725 8.859507 9.762617 10.932167 41 H 10.298304 8.992868 8.389518 9.214567 10.493907 6 7 8 9 10 6 C 0.000000 7 C 3.819461 0.000000 8 O 4.157848 1.425486 0.000000 9 C 5.300589 2.342254 1.425759 0.000000 10 C 5.328837 2.428748 2.337534 1.520352 0.000000 11 C 4.898393 1.574432 2.394621 2.365043 1.550883 12 C 4.934811 2.592707 3.631680 3.663786 2.470060 13 O 4.131355 2.709990 4.121041 4.898500 4.338119 14 H 2.151163 2.749461 2.383468 3.478874 3.940676 15 H 3.400060 4.633715 5.794768 6.801910 6.294721 16 H 2.148818 5.379577 6.064843 7.189217 6.958178 17 H 6.386369 3.380076 3.296410 2.196661 1.087088 18 H 4.897952 2.851178 2.736606 2.160019 1.089709 19 H 5.541499 3.222548 2.044367 1.088204 2.193214 20 H 5.805137 2.167788 2.907868 2.722205 2.152617 21 H 1.081176 4.691044 4.778758 5.881090 6.029118 22 H 6.191193 2.854648 2.079316 1.094886 2.165594 23 H 4.203800 2.828501 3.800540 4.008711 2.870699 24 C 6.165753 3.847868 4.902890 4.757908 3.449574 25 C 6.542606 4.965022 6.042198 5.952074 4.563415 26 C 7.313709 4.442708 5.419070 5.099949 3.925814 27 C 7.860518 6.204862 7.288322 7.103559 5.691286 28 H 5.939075 5.015517 6.063792 6.100142 4.740550 29 C 8.515566 5.795464 6.783209 6.411636 5.201484 30 H 7.380175 4.085806 4.940333 4.559717 3.615613 31 C 8.766029 6.565320 7.619663 7.313114 5.969698 32 H 8.356062 7.090410 8.178418 8.027514 6.590159 33 H 9.391433 6.426841 7.347956 6.902229 5.810904 34 H 4.633906 3.691696 5.098323 5.817598 5.112003 35 Cl 6.066029 5.610447 7.008728 7.620185 6.717982 36 H 4.398363 1.093787 2.061581 2.981085 3.236644 37 O 10.007021 7.876807 8.932382 8.591323 7.243570 38 C 11.081364 8.608617 9.617154 9.195602 7.944102 39 H 11.961656 9.633289 10.658181 10.238778 8.955596 40 H 11.262897 8.564512 9.446757 8.876693 7.648070 41 H 10.989571 8.417354 9.482239 9.159238 8.012606 11 12 13 14 15 11 C 0.000000 12 C 1.462649 0.000000 13 O 2.904243 2.501870 0.000000 14 H 3.940405 4.545754 4.468254 0.000000 15 H 5.163220 4.516301 2.667111 4.945620 0.000000 16 H 6.254930 5.873002 4.548260 4.287275 2.483334 17 H 2.198151 2.899937 5.043408 5.013810 7.134864 18 H 2.189578 2.611514 4.540132 3.649125 6.098876 19 H 3.339869 4.501695 5.805941 3.549617 7.475063 20 H 1.086351 2.112912 3.263937 4.796484 5.791102 21 H 5.793891 5.885401 5.212331 2.479914 4.296483 22 H 2.760892 4.167779 5.318167 4.376697 7.463264 23 H 2.165496 1.083492 2.567992 4.112155 3.938126 24 C 2.551192 1.383219 3.150439 5.925272 5.141633 25 C 3.812770 2.417146 3.780804 6.669410 5.123089 26 C 3.057520 2.469638 3.928195 6.861594 6.220193 27 C 4.971627 3.670451 4.865695 8.025303 6.140725 28 H 4.078247 2.622368 3.774968 6.299326 4.585443 29 C 4.421263 3.708735 4.975491 8.189641 7.078610 30 H 2.760160 2.728892 4.052722 6.677774 6.574796 31 C 5.226242 4.180904 5.380657 8.713889 7.050002 32 H 5.922888 4.553087 5.594841 8.711116 6.476177 33 H 5.074115 4.586256 5.742156 8.948331 7.964909 34 H 3.697280 2.962295 1.004147 5.286626 2.354587 35 Cl 5.374741 4.316220 2.962056 7.054784 3.011312 36 H 2.150222 3.160302 2.660857 3.489697 4.791480 37 O 6.537867 5.498605 6.578845 10.024380 8.098705 38 C 7.248878 6.414873 7.448396 10.948880 9.189724 39 H 8.278690 7.378108 8.360929 11.918990 9.939386 40 H 7.124161 6.430320 7.741789 10.928878 9.662605 41 H 7.159113 6.418569 7.148682 10.873801 8.968922 16 17 18 19 20 16 H 0.000000 17 H 7.945446 0.000000 18 H 6.504533 1.772912 0.000000 19 H 7.548849 2.730385 2.437868 0.000000 20 H 7.103514 2.406295 3.050913 3.782682 0.000000 21 H 2.479334 7.086551 5.507977 5.942413 6.724280 22 H 8.039329 2.446811 3.056557 1.778101 2.675327 23 H 5.043956 3.474188 2.599728 4.684334 3.053547 24 C 6.824561 3.485927 3.658323 5.613144 2.720053 25 C 6.836627 4.597426 4.495472 6.708314 4.128277 26 C 8.047261 3.674497 4.437427 6.027632 2.685957 27 C 8.000606 5.542380 5.692299 7.873979 5.091802 28 H 6.088271 4.943767 4.443062 6.761983 4.628987 29 C 9.057669 4.813673 5.656439 7.309949 4.010920 30 H 8.319117 3.328185 4.358513 5.536332 2.048432 31 C 9.045346 5.643214 6.200082 8.150853 5.051497 32 H 8.280409 6.463421 6.470558 8.747758 6.123060 33 H 9.990726 5.317413 6.390860 7.813791 4.470991 34 H 4.608108 5.733377 5.236508 6.715485 4.015297 35 Cl 5.426140 7.188772 6.747022 8.503753 5.622566 36 H 5.782090 4.033538 3.845666 3.932975 2.238143 37 O 10.155644 6.845736 7.463998 9.416340 6.313294 38 C 11.323811 7.435657 8.314904 10.050807 6.827049 39 H 12.088915 8.439493 9.273886 11.075965 7.892335 40 H 11.697039 7.014168 8.063805 9.683788 6.649522 41 H 11.208225 7.574210 8.480891 10.083341 6.635741 21 22 23 24 25 21 H 0.000000 22 H 6.808054 0.000000 23 H 5.113502 4.726255 0.000000 24 C 7.136405 5.081311 2.101563 0.000000 25 C 7.474718 6.393604 2.563346 1.427268 0.000000 26 C 8.305392 5.122928 3.415061 1.422806 2.443676 27 C 8.796430 7.435515 3.923186 2.429575 1.361897 28 H 6.811982 6.701194 2.297602 2.164415 1.080319 29 C 9.515981 6.379249 4.531229 2.429696 2.802857 30 H 8.361732 4.388395 3.796460 2.172253 3.427016 31 C 9.744758 7.440743 4.737307 2.798509 2.397693 32 H 9.249499 8.424135 4.618272 3.420567 2.137823 33 H 10.400399 6.706556 5.489472 3.405830 3.880293 34 H 5.700966 6.243026 2.931435 3.255402 3.540881 35 Cl 7.062052 8.041659 4.204001 4.060622 3.695140 36 H 5.299413 3.137304 3.580291 4.203970 5.394690 37 O 10.982640 8.676415 6.014203 4.117560 3.564226 38 C 12.082337 9.116437 7.081982 5.048633 4.790523 39 H 12.954536 10.181525 7.977419 5.998702 5.574145 40 H 12.242705 8.732222 7.167605 5.110749 5.035240 41 H 12.024284 9.010786 7.153875 5.101714 5.016115 26 27 28 29 30 26 C 0.000000 27 C 2.802454 0.000000 28 H 3.419459 2.121363 0.000000 29 C 1.366105 2.453090 3.882918 0.000000 30 H 1.079114 3.881564 4.318462 2.111202 0.000000 31 C 2.401373 1.411570 3.382835 1.414093 3.377769 32 H 3.881442 1.079734 2.473647 3.419379 4.960489 33 H 2.120637 3.430894 4.960345 1.077521 2.426167 34 H 4.060568 4.476762 3.487693 4.891241 4.391502 35 Cl 4.773819 4.139928 3.591526 5.117281 5.396794 36 H 4.545798 6.531540 5.572896 5.846247 4.045914 37 O 3.631858 2.314561 4.433923 2.413233 4.516291 38 C 4.199585 3.660431 5.745051 2.834724 4.843480 39 H 5.244017 4.327689 6.448440 3.886505 5.921866 40 H 4.130279 4.035595 6.030803 2.822098 4.642694 41 H 4.131184 4.022496 6.003170 2.827086 4.646748 31 32 33 34 35 31 C 0.000000 32 H 2.148293 0.000000 33 H 2.170505 4.308225 0.000000 34 H 5.074148 5.082109 5.697921 0.000000 35 Cl 4.832037 4.393430 5.925436 1.961359 0.000000 36 H 6.731919 7.458444 6.356088 3.647782 5.580794 37 O 1.321284 2.512698 2.702496 6.175775 5.624480 38 C 2.395176 3.951959 2.534500 7.109833 6.641329 39 H 3.240249 4.374420 3.614310 7.946767 7.275055 40 H 2.721162 4.453692 2.330342 7.533260 7.310029 41 H 2.717920 4.435142 2.346120 6.804034 6.349616 36 37 38 39 40 36 H 0.000000 37 O 8.004978 0.000000 38 C 8.613277 1.439515 0.000000 39 H 9.651608 2.017043 1.083806 0.000000 40 H 8.604110 2.085496 1.088375 1.780272 0.000000 41 H 8.287463 2.084228 1.088496 1.780456 1.789404 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3926025 0.1592237 0.1221120 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1902.6855322836 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1902.5943726514 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53971 LenP2D= 109361. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.04D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000261 -0.000829 -0.002631 Rot= 1.000000 0.000365 0.000049 -0.000080 Ang= 0.04 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26730675. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2979. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2540 2161. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 2979. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2965 499. Error on total polarization charges = 0.01951 SCF Done: E(RB3LYP) = -1383.68670177 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.63053834D+02 **** Warning!!: The smallest alpha delta epsilon is 0.98702658D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41741 -19.20621 -19.15158 -19.14265 -10.29243 Alpha occ. eigenvalues -- -10.25812 -10.24707 -10.24112 -10.23735 -10.22808 Alpha occ. eigenvalues -- -10.22471 -10.22068 -10.21878 -10.21307 -10.20964 Alpha occ. eigenvalues -- -10.20373 -10.19551 -10.18407 -10.17848 -10.17733 Alpha occ. eigenvalues -- -10.17342 -10.17141 -9.35021 -7.10654 -7.10581 Alpha occ. eigenvalues -- -7.10576 -1.11870 -1.06004 -1.05506 -0.90479 Alpha occ. eigenvalues -- -0.86175 -0.85133 -0.80203 -0.79615 -0.78874 Alpha occ. eigenvalues -- -0.75296 -0.74399 -0.72916 -0.70964 -0.68996 Alpha occ. eigenvalues -- -0.65662 -0.63935 -0.62881 -0.61101 -0.60834 Alpha occ. eigenvalues -- -0.57786 -0.57001 -0.54675 -0.54445 -0.52731 Alpha occ. eigenvalues -- -0.51009 -0.50286 -0.49751 -0.49275 -0.47902 Alpha occ. eigenvalues -- -0.47391 -0.46615 -0.45654 -0.44675 -0.44323 Alpha occ. eigenvalues -- -0.43480 -0.43297 -0.42341 -0.42050 -0.41502 Alpha occ. eigenvalues -- -0.40326 -0.39474 -0.38733 -0.37944 -0.37260 Alpha occ. eigenvalues -- -0.36787 -0.36223 -0.35705 -0.34698 -0.34245 Alpha occ. eigenvalues -- -0.33740 -0.30110 -0.28257 -0.27597 -0.25924 Alpha occ. eigenvalues -- -0.25593 -0.25037 -0.24938 -0.23175 Alpha virt. eigenvalues -- -0.13305 -0.04267 -0.01873 -0.00735 -0.00232 Alpha virt. eigenvalues -- 0.03073 0.04158 0.04503 0.05127 0.05776 Alpha virt. eigenvalues -- 0.06416 0.07242 0.07511 0.08634 0.08922 Alpha virt. eigenvalues -- 0.09218 0.09634 0.09790 0.10468 0.10991 Alpha virt. eigenvalues -- 0.11433 0.11835 0.12112 0.12330 0.12847 Alpha virt. eigenvalues -- 0.13566 0.13877 0.14357 0.14460 0.15284 Alpha virt. eigenvalues -- 0.15919 0.16579 0.17248 0.17753 0.18326 Alpha virt. eigenvalues -- 0.18873 0.19561 0.19642 0.19940 0.20429 Alpha virt. eigenvalues -- 0.21178 0.21366 0.21770 0.21926 0.22485 Alpha virt. eigenvalues -- 0.22985 0.23040 0.23830 0.24203 0.24624 Alpha virt. eigenvalues -- 0.25012 0.25403 0.25745 0.26967 0.27353 Alpha virt. eigenvalues -- 0.27796 0.28007 0.28770 0.29023 0.29938 Alpha virt. eigenvalues -- 0.30068 0.31006 0.31173 0.31851 0.32065 Alpha virt. eigenvalues -- 0.32491 0.33263 0.33516 0.33526 0.33875 Alpha virt. eigenvalues -- 0.34726 0.35261 0.35386 0.35926 0.36243 Alpha virt. eigenvalues -- 0.36937 0.37251 0.37312 0.37625 0.37927 Alpha virt. eigenvalues -- 0.38541 0.38815 0.39217 0.39520 0.39867 Alpha virt. eigenvalues -- 0.40278 0.40784 0.40938 0.41322 0.41803 Alpha virt. eigenvalues -- 0.42289 0.42335 0.42766 0.43003 0.43355 Alpha virt. eigenvalues -- 0.43508 0.44022 0.44280 0.44385 0.44883 Alpha virt. eigenvalues -- 0.45404 0.45831 0.45897 0.46391 0.46747 Alpha virt. eigenvalues -- 0.46830 0.47669 0.48492 0.48844 0.48917 Alpha virt. eigenvalues -- 0.49622 0.49935 0.50280 0.50518 0.50801 Alpha virt. eigenvalues -- 0.51575 0.52102 0.52217 0.53209 0.53504 Alpha virt. eigenvalues -- 0.54285 0.54596 0.56069 0.57221 0.58002 Alpha virt. eigenvalues -- 0.58414 0.58941 0.59351 0.59914 0.60644 Alpha virt. eigenvalues -- 0.60945 0.61368 0.61494 0.62153 0.63127 Alpha virt. eigenvalues -- 0.63423 0.63793 0.64749 0.65559 0.66118 Alpha virt. eigenvalues -- 0.66552 0.66713 0.67077 0.67549 0.68111 Alpha virt. eigenvalues -- 0.68265 0.68933 0.69672 0.70563 0.71466 Alpha virt. eigenvalues -- 0.71600 0.72187 0.72316 0.73520 0.74038 Alpha virt. eigenvalues -- 0.74427 0.75741 0.75906 0.76384 0.76800 Alpha virt. eigenvalues -- 0.77579 0.78536 0.78684 0.79086 0.79677 Alpha virt. eigenvalues -- 0.80621 0.81223 0.81965 0.82252 0.82836 Alpha virt. eigenvalues -- 0.83433 0.84020 0.84904 0.85070 0.86149 Alpha virt. eigenvalues -- 0.86357 0.87277 0.87966 0.88748 0.88987 Alpha virt. eigenvalues -- 0.89686 0.90922 0.91204 0.91746 0.92459 Alpha virt. eigenvalues -- 0.93004 0.93701 0.93969 0.94729 0.94830 Alpha virt. eigenvalues -- 0.95664 0.96444 0.96552 0.97215 0.97315 Alpha virt. eigenvalues -- 0.97969 0.98504 0.99243 0.99517 1.00489 Alpha virt. eigenvalues -- 1.00739 1.01617 1.02045 1.02296 1.02748 Alpha virt. eigenvalues -- 1.04325 1.04678 1.05133 1.05265 1.05741 Alpha virt. eigenvalues -- 1.06286 1.07043 1.07633 1.08331 1.09101 Alpha virt. eigenvalues -- 1.10296 1.10638 1.11505 1.12067 1.13260 Alpha virt. eigenvalues -- 1.13561 1.14076 1.14912 1.15276 1.16394 Alpha virt. eigenvalues -- 1.17177 1.17807 1.18237 1.18464 1.19398 Alpha virt. eigenvalues -- 1.20405 1.20753 1.21298 1.21795 1.22033 Alpha virt. eigenvalues -- 1.23136 1.23671 1.24148 1.24332 1.24840 Alpha virt. eigenvalues -- 1.26418 1.26765 1.26925 1.28542 1.29254 Alpha virt. eigenvalues -- 1.29940 1.30160 1.30670 1.31433 1.31827 Alpha virt. eigenvalues -- 1.32133 1.32774 1.33290 1.33899 1.34438 Alpha virt. eigenvalues -- 1.34765 1.35422 1.35895 1.36559 1.37423 Alpha virt. eigenvalues -- 1.37832 1.38038 1.38617 1.39192 1.39663 Alpha virt. eigenvalues -- 1.39858 1.40482 1.41390 1.41905 1.42319 Alpha virt. eigenvalues -- 1.43095 1.43564 1.45010 1.45568 1.46149 Alpha virt. eigenvalues -- 1.46327 1.47404 1.47766 1.48418 1.48564 Alpha virt. eigenvalues -- 1.49134 1.49744 1.50291 1.51088 1.52034 Alpha virt. eigenvalues -- 1.52584 1.53264 1.53560 1.54585 1.54864 Alpha virt. eigenvalues -- 1.55549 1.55892 1.57145 1.57916 1.58250 Alpha virt. eigenvalues -- 1.58719 1.59573 1.59737 1.61580 1.62086 Alpha virt. eigenvalues -- 1.62278 1.63929 1.64346 1.65477 1.65599 Alpha virt. eigenvalues -- 1.66510 1.66786 1.66834 1.68168 1.68475 Alpha virt. eigenvalues -- 1.70023 1.70782 1.72930 1.72989 1.73485 Alpha virt. eigenvalues -- 1.74819 1.75553 1.76514 1.77645 1.78409 Alpha virt. eigenvalues -- 1.79371 1.80989 1.81354 1.82231 1.83563 Alpha virt. eigenvalues -- 1.84112 1.84311 1.84833 1.86252 1.87096 Alpha virt. eigenvalues -- 1.88153 1.88194 1.89446 1.90199 1.90533 Alpha virt. eigenvalues -- 1.91035 1.91482 1.92596 1.94245 1.94771 Alpha virt. eigenvalues -- 1.95604 1.97118 1.97433 1.97931 1.99233 Alpha virt. eigenvalues -- 1.99634 2.00343 2.02553 2.03159 2.03907 Alpha virt. eigenvalues -- 2.04629 2.05984 2.06361 2.06717 2.07644 Alpha virt. eigenvalues -- 2.10042 2.10743 2.12148 2.13018 2.13713 Alpha virt. eigenvalues -- 2.14654 2.15076 2.16393 2.16648 2.16853 Alpha virt. eigenvalues -- 2.17377 2.17922 2.18481 2.18589 2.19283 Alpha virt. eigenvalues -- 2.19870 2.20568 2.21856 2.23623 2.24166 Alpha virt. eigenvalues -- 2.25155 2.25830 2.26158 2.27497 2.28298 Alpha virt. eigenvalues -- 2.28830 2.30047 2.30548 2.32032 2.32745 Alpha virt. eigenvalues -- 2.33818 2.34448 2.34824 2.36783 2.37110 Alpha virt. eigenvalues -- 2.37884 2.39250 2.40426 2.40955 2.41575 Alpha virt. eigenvalues -- 2.42992 2.45207 2.46057 2.48217 2.49081 Alpha virt. eigenvalues -- 2.49982 2.50998 2.52263 2.53615 2.54428 Alpha virt. eigenvalues -- 2.54852 2.56410 2.57665 2.58789 2.59214 Alpha virt. eigenvalues -- 2.60257 2.62455 2.63514 2.63967 2.65131 Alpha virt. eigenvalues -- 2.65690 2.66474 2.66865 2.67678 2.68421 Alpha virt. eigenvalues -- 2.69147 2.70262 2.70718 2.71691 2.72066 Alpha virt. eigenvalues -- 2.72802 2.73747 2.74015 2.75005 2.75325 Alpha virt. eigenvalues -- 2.75736 2.76327 2.76508 2.76844 2.78001 Alpha virt. eigenvalues -- 2.78446 2.78837 2.80319 2.80531 2.81875 Alpha virt. eigenvalues -- 2.82504 2.82827 2.83094 2.83612 2.84259 Alpha virt. eigenvalues -- 2.85259 2.85499 2.86019 2.86403 2.86663 Alpha virt. eigenvalues -- 2.87766 2.88289 2.89205 2.90105 2.90576 Alpha virt. eigenvalues -- 2.91632 2.92105 2.92641 2.93391 2.93772 Alpha virt. eigenvalues -- 2.95529 2.95889 2.96158 2.96649 2.97673 Alpha virt. eigenvalues -- 2.97949 2.98397 2.99535 2.99777 3.00846 Alpha virt. eigenvalues -- 3.00864 3.01427 3.02258 3.02474 3.03000 Alpha virt. eigenvalues -- 3.03202 3.03770 3.03829 3.04494 3.05295 Alpha virt. eigenvalues -- 3.05897 3.06508 3.07080 3.07319 3.07888 Alpha virt. eigenvalues -- 3.08191 3.09078 3.10051 3.10931 3.11851 Alpha virt. eigenvalues -- 3.12239 3.12985 3.13208 3.13367 3.13976 Alpha virt. eigenvalues -- 3.14547 3.14993 3.15836 3.16318 3.16930 Alpha virt. eigenvalues -- 3.17568 3.18220 3.18418 3.19599 3.20042 Alpha virt. eigenvalues -- 3.20743 3.21399 3.21642 3.22045 3.22465 Alpha virt. eigenvalues -- 3.23890 3.24193 3.25086 3.25751 3.26823 Alpha virt. eigenvalues -- 3.26971 3.27045 3.27372 3.28244 3.28637 Alpha virt. eigenvalues -- 3.29251 3.30112 3.30578 3.30853 3.31725 Alpha virt. eigenvalues -- 3.32190 3.33469 3.33839 3.34421 3.34645 Alpha virt. eigenvalues -- 3.35332 3.36213 3.36835 3.37621 3.38150 Alpha virt. eigenvalues -- 3.39147 3.39297 3.39680 3.40420 3.41715 Alpha virt. eigenvalues -- 3.42334 3.42506 3.43867 3.44454 3.44866 Alpha virt. eigenvalues -- 3.45025 3.45733 3.46355 3.46425 3.47198 Alpha virt. eigenvalues -- 3.48063 3.48956 3.49584 3.49747 3.50072 Alpha virt. eigenvalues -- 3.51096 3.51299 3.51873 3.52885 3.53248 Alpha virt. eigenvalues -- 3.54024 3.54842 3.55773 3.55859 3.57398 Alpha virt. eigenvalues -- 3.57898 3.58737 3.59257 3.60301 3.60600 Alpha virt. eigenvalues -- 3.61879 3.62145 3.62786 3.63416 3.64548 Alpha virt. eigenvalues -- 3.64843 3.66190 3.66961 3.67310 3.67800 Alpha virt. eigenvalues -- 3.69297 3.69797 3.70213 3.70819 3.71995 Alpha virt. eigenvalues -- 3.72133 3.73289 3.73744 3.74219 3.74891 Alpha virt. eigenvalues -- 3.76026 3.76283 3.77168 3.77618 3.78768 Alpha virt. eigenvalues -- 3.79103 3.80167 3.80325 3.80651 3.80963 Alpha virt. eigenvalues -- 3.81431 3.83057 3.83461 3.84391 3.84463 Alpha virt. eigenvalues -- 3.85054 3.85706 3.85922 3.87227 3.87812 Alpha virt. eigenvalues -- 3.87993 3.88412 3.89220 3.89419 3.90748 Alpha virt. eigenvalues -- 3.91284 3.91756 3.92722 3.93391 3.94714 Alpha virt. eigenvalues -- 3.94969 3.96017 3.96353 3.97407 3.97932 Alpha virt. eigenvalues -- 3.98415 3.98752 3.99596 4.01154 4.02600 Alpha virt. eigenvalues -- 4.02971 4.03798 4.04240 4.04655 4.05385 Alpha virt. eigenvalues -- 4.06095 4.06938 4.07530 4.08190 4.09214 Alpha virt. eigenvalues -- 4.09630 4.10249 4.10417 4.11622 4.11954 Alpha virt. eigenvalues -- 4.12715 4.13688 4.15217 4.15644 4.15918 Alpha virt. eigenvalues -- 4.16674 4.17197 4.18723 4.19542 4.19843 Alpha virt. eigenvalues -- 4.20401 4.21221 4.21321 4.22280 4.23051 Alpha virt. eigenvalues -- 4.23579 4.23749 4.24096 4.24724 4.25564 Alpha virt. eigenvalues -- 4.26084 4.26815 4.27129 4.28141 4.28626 Alpha virt. eigenvalues -- 4.28994 4.30360 4.30816 4.31275 4.32669 Alpha virt. eigenvalues -- 4.33315 4.34564 4.34931 4.36004 4.36694 Alpha virt. eigenvalues -- 4.37717 4.38014 4.38834 4.40846 4.41807 Alpha virt. eigenvalues -- 4.42702 4.43779 4.44802 4.45329 4.47460 Alpha virt. eigenvalues -- 4.49006 4.49901 4.50288 4.50777 4.51453 Alpha virt. eigenvalues -- 4.52238 4.52448 4.53297 4.53674 4.55415 Alpha virt. eigenvalues -- 4.56981 4.57071 4.59397 4.59802 4.61830 Alpha virt. eigenvalues -- 4.62415 4.63598 4.65048 4.65692 4.66754 Alpha virt. eigenvalues -- 4.68205 4.68431 4.68918 4.70490 4.70868 Alpha virt. eigenvalues -- 4.71145 4.71456 4.72116 4.72892 4.73491 Alpha virt. eigenvalues -- 4.74157 4.75744 4.76722 4.77094 4.77839 Alpha virt. eigenvalues -- 4.80228 4.80852 4.81648 4.82526 4.84752 Alpha virt. eigenvalues -- 4.86652 4.87154 4.88583 4.90236 4.90632 Alpha virt. eigenvalues -- 4.91693 4.93375 4.94390 4.95441 4.95917 Alpha virt. eigenvalues -- 4.95973 4.97373 4.98055 4.99728 5.00262 Alpha virt. eigenvalues -- 5.01554 5.02395 5.02972 5.04682 5.05354 Alpha virt. eigenvalues -- 5.07585 5.11083 5.11450 5.12596 5.13074 Alpha virt. eigenvalues -- 5.14172 5.14493 5.16660 5.17704 5.18708 Alpha virt. eigenvalues -- 5.19643 5.20621 5.22647 5.23409 5.24952 Alpha virt. eigenvalues -- 5.25735 5.26520 5.26974 5.29353 5.30313 Alpha virt. eigenvalues -- 5.30926 5.31398 5.32586 5.33406 5.34810 Alpha virt. eigenvalues -- 5.35956 5.37070 5.38161 5.38391 5.40469 Alpha virt. eigenvalues -- 5.42098 5.43016 5.44526 5.45927 5.47793 Alpha virt. eigenvalues -- 5.50428 5.51446 5.52781 5.53734 5.54286 Alpha virt. eigenvalues -- 5.54985 5.56219 5.57626 5.59331 5.60844 Alpha virt. eigenvalues -- 5.62302 5.63569 5.64572 5.67101 5.68201 Alpha virt. eigenvalues -- 5.69658 5.70408 5.73388 5.75470 5.75966 Alpha virt. eigenvalues -- 5.78973 5.80782 5.84692 5.86952 5.89067 Alpha virt. eigenvalues -- 5.92519 5.94158 5.97358 6.01690 6.05129 Alpha virt. eigenvalues -- 6.05853 6.09501 6.10146 6.20011 6.23866 Alpha virt. eigenvalues -- 6.25684 6.31583 6.35083 6.41361 6.43192 Alpha virt. eigenvalues -- 6.49439 6.58470 6.66666 6.69567 6.78791 Alpha virt. eigenvalues -- 6.81714 6.84326 6.85351 6.89293 6.90717 Alpha virt. eigenvalues -- 6.91194 6.93503 7.09462 7.16540 7.28489 Alpha virt. eigenvalues -- 7.30228 7.42125 7.47270 7.48438 7.57950 Alpha virt. eigenvalues -- 8.13265 8.13318 8.16950 8.19637 8.27312 Alpha virt. eigenvalues -- 10.78284 10.82346 10.97534 22.63738 22.79912 Alpha virt. eigenvalues -- 22.99749 23.06468 23.11279 23.13579 23.15220 Alpha virt. eigenvalues -- 23.20750 23.22449 23.25780 23.27968 23.29651 Alpha virt. eigenvalues -- 23.34945 23.40940 23.50038 23.55581 24.02134 Alpha virt. eigenvalues -- 24.05888 24.83609 44.24897 44.31425 44.44562 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.354420 0.036245 0.243456 -0.271291 0.143962 0.300151 2 C 0.036245 6.355151 -0.393403 0.333810 -0.286769 0.154271 3 C 0.243456 -0.393403 5.822655 -0.021755 0.295122 -0.273691 4 C -0.271291 0.333810 -0.021755 5.523932 0.119112 0.174582 5 C 0.143962 -0.286769 0.295122 0.119112 5.260642 0.275242 6 C 0.300151 0.154271 -0.273691 0.174582 0.275242 5.162509 7 C -0.074108 0.231161 -0.042783 -0.001761 -0.002219 0.004415 8 O 0.037280 -0.139069 0.004844 -0.000447 0.000535 0.001038 9 C -0.004713 0.011016 0.000773 0.000161 -0.000080 0.000103 10 C 0.000655 -0.009199 0.004024 -0.000391 0.000175 -0.000369 11 C 0.029776 0.044717 -0.085069 0.011225 -0.003248 0.002540 12 C -0.008758 -0.036118 -0.006086 -0.003936 0.001477 -0.000850 13 O 0.005303 -0.161679 0.371812 -0.078763 0.011608 -0.001996 14 H 0.437037 -0.065057 0.018130 -0.007707 0.013909 -0.037178 15 H -0.012917 0.043154 -0.112869 0.455943 -0.077236 0.024673 16 H 0.009253 -0.004189 0.011544 -0.037169 0.427253 -0.037733 17 H -0.000156 0.000122 -0.000011 -0.000007 0.000000 0.000004 18 H 0.002260 -0.003367 0.001055 -0.000109 0.000013 0.000087 19 H -0.001348 0.004005 -0.000103 0.000016 -0.000013 -0.000100 20 H -0.000487 0.005963 -0.000569 0.000094 -0.000014 0.000030 21 H -0.044861 0.012810 -0.004777 0.012236 -0.040483 0.434582 22 H 0.000971 -0.003139 0.000347 -0.000022 0.000006 0.000019 23 H -0.002644 0.007749 -0.003563 0.004942 -0.000931 0.000872 24 C 0.002233 -0.028935 0.022654 -0.004343 0.001395 -0.000803 25 C -0.000088 0.002420 -0.001320 0.000523 -0.000129 0.000057 26 C -0.000128 -0.002740 0.004116 0.000240 0.000002 -0.000006 27 C 0.000041 -0.000929 0.000268 -0.000306 0.000069 -0.000017 28 H -0.000125 0.000193 0.000070 0.001236 -0.000155 0.000042 29 C 0.000010 -0.000118 -0.000176 -0.000043 0.000003 -0.000001 30 H 0.000000 -0.000186 0.000220 0.000003 0.000000 -0.000000 31 C -0.000003 0.000067 0.000088 0.000026 -0.000003 0.000001 32 H 0.000000 -0.000003 -0.000000 -0.000003 0.000000 -0.000000 33 H 0.000000 0.000001 -0.000003 -0.000000 0.000000 -0.000000 34 H 0.001171 0.009651 -0.028336 -0.014176 0.004051 -0.000791 35 Cl -0.000547 0.000718 -0.005871 -0.005731 -0.005808 0.000626 36 H 0.005487 -0.073316 0.007479 0.000497 -0.000307 0.000725 37 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 40 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 41 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.074108 0.037280 -0.004713 0.000655 0.029776 -0.008758 2 C 0.231161 -0.139069 0.011016 -0.009199 0.044717 -0.036118 3 C -0.042783 0.004844 0.000773 0.004024 -0.085069 -0.006086 4 C -0.001761 -0.000447 0.000161 -0.000391 0.011225 -0.003936 5 C -0.002219 0.000535 -0.000080 0.000175 -0.003248 0.001477 6 C 0.004415 0.001038 0.000103 -0.000369 0.002540 -0.000850 7 C 4.848620 0.327340 -0.036863 -0.022723 0.218831 -0.011089 8 O 0.327340 8.043083 0.286593 -0.065136 -0.093123 0.021791 9 C -0.036863 0.286593 4.708790 0.293665 -0.073612 0.008288 10 C -0.022723 -0.065136 0.293665 4.989645 0.293676 -0.030217 11 C 0.218831 -0.093123 -0.073612 0.293676 5.263288 0.075466 12 C 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-0.000261 25 C 0.067342 -0.031859 -0.000005 0.000263 -0.038502 0.000124 26 C 0.140304 -0.006005 -0.024501 0.000742 0.004169 0.000818 27 C 0.287378 0.436050 0.003302 0.000462 0.031030 -0.000019 28 H 0.012363 -0.006618 0.000026 -0.000617 0.007244 0.000003 29 C 0.179470 0.016418 0.432364 -0.000154 0.000545 0.000014 30 H 0.000946 0.000057 -0.002590 0.000110 0.000088 0.000227 31 C 4.897611 -0.067943 -0.038072 -0.000044 -0.006354 0.000009 32 H -0.067943 0.484891 -0.000016 0.000010 0.000799 -0.000000 33 H -0.038072 -0.000016 0.470510 -0.000002 0.000008 -0.000001 34 H -0.000044 0.000010 -0.000002 0.392625 0.089647 0.000192 35 Cl -0.006354 0.000799 0.000008 0.089647 17.753787 0.000007 36 H 0.000009 -0.000000 -0.000001 0.000192 0.000007 0.599024 37 O 0.404243 0.010492 -0.007765 -0.000000 -0.000018 0.000000 38 C -0.056399 -0.000434 0.003545 -0.000000 -0.000017 0.000000 39 H 0.003196 -0.000214 -0.000502 -0.000000 0.000000 0.000000 40 H -0.008542 0.000166 0.001594 0.000000 0.000000 0.000000 41 H -0.007142 0.000121 0.000968 -0.000000 0.000000 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000001 -0.000000 -0.000001 0.000002 12 C 0.000091 0.000076 -0.000001 0.000007 -0.000009 13 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H 0.000000 0.000001 0.000000 -0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.001943 0.000851 -0.000074 0.000406 0.000096 25 C 0.001854 -0.000302 0.000106 -0.000464 -0.000017 26 C 0.013189 -0.005733 0.000504 -0.002572 -0.001396 27 C -0.050545 0.001797 -0.001069 0.002823 0.001269 28 H -0.000134 0.000022 0.000000 -0.000003 -0.000001 29 C -0.081733 -0.007353 -0.000932 0.004679 0.003543 30 H -0.000074 -0.000092 0.000002 -0.000029 0.000008 31 C 0.404243 -0.056399 0.003196 -0.008542 -0.007142 32 H 0.010492 -0.000434 -0.000214 0.000166 0.000121 33 H -0.007765 0.003545 -0.000502 0.001594 0.000968 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000018 -0.000017 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.814285 0.230934 -0.027216 -0.036698 -0.036353 38 C 0.230934 4.763872 0.404166 0.408913 0.410101 39 H -0.027216 0.404166 0.517526 -0.018880 -0.018555 40 H -0.036698 0.408913 -0.018880 0.541258 -0.032022 41 H -0.036353 0.410101 -0.018555 -0.032022 0.538674 Mulliken charges: 1 1 C -0.187539 2 C -0.045008 3 C 0.171730 4 C -0.190619 5 C -0.137183 6 C -0.183034 7 C 0.202709 8 O -0.361390 9 C 0.028267 10 C -0.181888 11 C 0.030185 12 C 0.104950 13 O -0.385778 14 H 0.145629 15 H 0.108297 16 H 0.148575 17 H 0.108122 18 H 0.102733 19 H 0.099379 20 H 0.084773 21 H 0.144649 22 H 0.086300 23 H 0.178815 24 C 0.003079 25 C -0.064655 26 C -0.151068 27 C -0.189298 28 H 0.145316 29 C -0.150204 30 H 0.159867 31 C 0.311678 32 H 0.152115 33 H 0.153819 34 H 0.233060 35 Cl -0.821502 36 H 0.109653 37 O -0.232604 38 C -0.153950 39 H 0.141943 40 H 0.139364 41 H 0.140714 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041910 2 C -0.045008 3 C 0.171730 4 C -0.082321 5 C 0.011393 6 C -0.038386 7 C 0.312362 8 O -0.361390 9 C 0.213945 10 C 0.028967 11 C 0.114958 12 C 0.283765 13 O -0.152719 24 C 0.003079 25 C 0.080660 26 C 0.008799 27 C -0.037182 29 C 0.003615 31 C 0.311678 35 Cl -0.821502 37 O -0.232604 38 C 0.268071 Electronic spatial extent (au): = 8738.8411 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.7390 Y= 16.3624 Z= 3.2446 Tot= 18.3888 Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.7870 YY= -174.0390 ZZ= -135.4306 XY= -14.5718 XZ= 10.6672 YZ= -14.3950 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 39.9652 YY= -39.2868 ZZ= -0.6784 XY= -14.5718 XZ= 10.6672 YZ= -14.3950 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -359.5720 YYY= 397.8242 ZZZ= 26.4095 XYY= 46.9913 XXY= 78.6946 XXZ= -4.8734 XZZ= -25.1773 YZZ= 71.1195 YYZ= 52.3633 XYZ= 18.0885 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6011.5229 YYYY= -3875.9175 ZZZZ= -592.5313 XXXY= -165.3487 XXXZ= 402.1293 YYYX= -180.4259 YYYZ= -149.6474 ZZZX= -26.8381 ZZZY= -20.8352 XXYY= -1847.6211 XXZZ= -1388.8411 YYZZ= -666.7923 XXYZ= -47.1432 YYXZ= 3.2089 ZZXY= 7.3831 N-N= 1.902594372651D+03 E-N=-7.050772795825D+03 KE= 1.378342303676D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 591.711 29.206 366.482 25.443 -32.197 286.222 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53971 LenP2D= 109361. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030921 0.000024103 0.000003648 2 6 -0.000005301 0.000002659 -0.000016944 3 6 0.000003440 -0.000012950 0.000003128 4 6 0.000007624 0.000018156 0.000035431 5 6 -0.000015532 0.000038554 0.000052727 6 6 -0.000027694 0.000057728 0.000038853 7 6 -0.000016502 -0.000005370 -0.000060492 8 8 -0.000125431 0.000033651 -0.000097037 9 6 0.000056046 -0.000008233 -0.000040659 10 6 0.000059390 -0.000039189 0.000029814 11 6 -0.000001155 0.000019404 -0.000006534 12 6 -0.000002056 -0.000001062 -0.000009832 13 8 0.000019158 -0.000036559 -0.000014705 14 1 -0.000040300 0.000037066 -0.000008610 15 1 0.000017545 0.000004213 0.000046633 16 1 -0.000011817 0.000060593 0.000081650 17 1 0.000122620 -0.000061338 0.000084105 18 1 0.000085517 -0.000060650 -0.000058850 19 1 0.000048524 -0.000075841 -0.000062410 20 1 0.000004670 0.000038340 0.000042368 21 1 -0.000042636 0.000071814 0.000054965 22 1 0.000015001 -0.000013754 0.000079955 23 1 -0.000006827 -0.000011659 -0.000033082 24 6 -0.000011434 0.000001275 -0.000011822 25 6 0.000004664 -0.000018401 -0.000035629 26 6 -0.000004689 0.000023705 0.000010926 27 6 -0.000004835 -0.000025387 -0.000037363 28 1 0.000000715 -0.000033938 -0.000054916 29 6 -0.000015641 0.000017869 0.000011588 30 1 -0.000017201 0.000038807 0.000031907 31 6 0.000001000 -0.000003792 -0.000014781 32 1 0.000007634 -0.000040221 -0.000057973 33 1 -0.000011382 0.000034773 0.000030973 34 1 0.000016086 -0.000032824 -0.000014460 35 17 0.000018210 -0.000037864 -0.000007584 36 1 -0.000057601 -0.000045768 -0.000001453 37 8 -0.000003561 -0.000004943 -0.000023761 38 6 -0.000007355 0.000013199 -0.000001374 39 1 -0.000002575 -0.000002325 -0.000007635 40 1 -0.000013324 -0.000006589 0.000032595 41 1 -0.000012075 0.000042749 0.000006641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125431 RMS 0.000038252 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 40 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 4.19657 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.096726 -0.314501 0.360896 2 6 0 2.885777 -0.311202 -0.321661 3 6 0 2.205536 -1.523862 -0.496146 4 6 0 2.724802 -2.713165 0.009466 5 6 0 3.941193 -2.694895 0.680695 6 6 0 4.629058 -1.499356 0.859990 7 6 0 2.282776 0.932231 -0.920959 8 8 0 3.130317 2.055704 -0.693641 9 6 0 2.372883 3.164532 -0.213839 10 6 0 1.201866 2.547257 0.533908 11 6 0 0.859609 1.356808 -0.399149 12 6 0 0.089132 0.351046 0.331643 13 8 0 1.015555 -1.452102 -1.142144 14 1 0 4.619829 0.620543 0.493956 15 1 0 2.170842 -3.631245 -0.126445 16 1 0 4.349367 -3.619944 1.065458 17 1 0 0.355995 3.219394 0.654231 18 1 0 1.516708 2.192144 1.514838 19 1 0 3.020628 3.767267 0.419733 20 1 0 0.298326 1.741385 -1.246072 21 1 0 5.574738 -1.488288 1.383922 22 1 0 2.019840 3.776999 -1.049860 23 1 0 0.638757 -0.213022 1.075716 24 6 0 -1.280083 0.157955 0.303669 25 6 0 -1.858309 -0.772327 1.218887 26 6 0 -2.145676 0.829424 -0.604365 27 6 0 -3.201511 -0.995610 1.241980 28 1 0 -1.208384 -1.301075 1.900860 29 6 0 -3.491983 0.598004 -0.600398 30 1 0 -1.738291 1.529398 -1.317498 31 6 0 -4.037614 -0.318471 0.328148 32 1 0 -3.650421 -1.693997 1.932308 33 1 0 -4.128186 1.111366 -1.302366 34 1 0 0.456494 -2.274075 -1.001035 35 17 0 -0.787710 -3.756616 -0.680377 36 1 0 2.175548 0.776645 -1.998174 37 8 0 -5.324530 -0.607058 0.406160 38 6 0 -6.263122 0.009807 -0.494308 39 1 0 -7.229968 -0.396641 -0.221116 40 1 0 -6.261130 1.090200 -0.362823 41 1 0 -6.025382 -0.250657 -1.524085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390069 0.000000 3 C 2.402847 1.401327 0.000000 4 C 2.785546 2.430017 1.392739 0.000000 5 C 2.406811 2.792958 2.401828 1.389420 0.000000 6 C 1.391529 2.418065 2.777259 2.413072 1.390906 7 C 2.547137 1.506286 2.493757 3.788139 4.297870 8 O 2.768368 2.408404 3.702366 4.837449 5.011438 9 C 3.925000 3.515027 4.699866 5.892456 6.131286 10 C 4.074286 3.426126 4.317681 5.501492 5.916554 11 C 3.721541 2.625570 3.181067 4.495619 5.203703 12 C 4.062588 2.947305 2.946130 4.054621 4.923207 13 O 3.612046 2.339353 1.355919 2.416198 3.664237 14 H 1.079653 2.130802 3.377512 3.865161 3.389329 15 H 3.866176 3.401754 2.139848 1.080840 2.159251 16 H 3.389128 3.874786 3.380559 2.139294 1.081834 17 H 5.154370 4.451660 5.219449 6.420454 6.916152 18 H 3.777743 3.393202 4.281032 5.271403 5.518792 19 H 4.221644 4.147501 5.431322 6.500141 6.532617 20 H 4.608346 3.429658 3.855085 5.225627 6.055039 21 H 2.146830 3.394857 3.858425 3.392873 2.149163 22 H 4.800423 4.241876 5.332936 6.613726 6.969350 23 H 3.532536 2.647905 2.577566 3.426250 4.149918 24 C 5.397829 4.238577 3.951930 4.936496 5.961764 25 C 6.033920 5.009219 4.474480 5.121959 6.133525 26 C 6.419336 5.166863 4.948000 6.053783 7.149977 27 C 7.382715 6.322062 5.704059 6.292081 7.363479 28 H 5.611507 4.762521 4.177334 4.587083 5.472630 29 C 7.703587 6.448269 6.080700 7.069950 8.230218 30 H 6.345423 5.075579 5.054778 6.299157 7.354860 31 C 8.134406 6.953822 6.411657 7.180974 8.332649 32 H 8.024377 7.050843 6.341811 6.736431 7.758926 33 H 8.511681 7.223653 6.907275 7.956846 9.139750 34 H 4.352708 3.196222 1.968979 2.521732 3.892098 35 Cl 6.065485 5.049165 3.738804 3.728594 5.034112 36 H 3.232141 2.120975 2.747602 4.063382 4.727095 37 O 9.425906 8.247812 7.639148 8.329755 9.502003 38 C 10.400143 9.156156 8.606410 9.404847 10.621868 39 H 11.341934 10.116605 9.506576 10.223351 11.440719 40 H 10.477697 9.253731 8.862027 9.764792 10.931755 41 H 10.296324 8.992122 8.392003 9.218539 10.496093 6 7 8 9 10 6 C 0.000000 7 C 3.819612 0.000000 8 O 4.159139 1.425549 0.000000 9 C 5.291057 2.343353 1.425979 0.000000 10 C 5.312914 2.427614 2.338253 1.520341 0.000000 11 C 4.894063 1.574153 2.394013 2.364784 1.550775 12 C 4.930930 2.592077 3.633989 3.664529 2.470309 13 O 4.131365 2.709209 4.120446 4.900755 4.340360 14 H 2.151287 2.749719 2.385103 3.467221 3.923811 15 H 3.400122 4.633476 5.795144 6.799342 6.288789 16 H 2.148799 5.379494 6.065764 7.181379 6.944327 17 H 6.369302 3.380063 3.296635 2.196450 1.087081 18 H 4.872650 2.847341 2.738563 2.160301 1.089705 19 H 5.524328 3.221694 2.044770 1.088245 2.193025 20 H 5.804580 2.167595 2.902439 2.719309 2.152706 21 H 1.081174 4.691312 4.780307 5.869706 6.010836 22 H 6.188333 2.859800 2.079161 1.094846 2.165565 23 H 4.198059 2.828624 3.805997 4.009740 2.868760 24 C 6.162315 3.846190 4.903846 4.759357 3.452802 25 C 6.537837 4.963168 6.044990 5.954372 4.566563 26 C 7.311948 4.440944 5.417365 5.101237 3.930986 27 C 7.856048 6.202603 7.290349 7.106339 5.695875 28 H 5.932829 5.013833 6.068256 6.102382 4.742100 29 C 8.513693 5.793299 6.781478 6.413513 5.207538 30 H 7.379562 4.084462 4.936552 4.559987 3.620533 31 C 8.762908 6.562915 7.619711 7.315704 5.975523 32 H 8.350900 7.088091 8.181337 8.030656 6.594577 33 H 9.390473 6.424795 7.344944 6.903933 5.817486 34 H 4.633993 3.690815 5.098118 5.819851 5.114378 35 Cl 6.067069 5.609907 7.009577 7.622945 6.720990 36 H 4.401022 1.093662 2.061404 2.987440 3.239531 37 O 10.003804 7.874120 8.932206 8.594153 7.249818 38 C 11.079318 8.606117 9.615723 9.198453 7.951221 39 H 11.959150 9.630575 10.657053 10.241912 8.962835 40 H 11.260430 8.563574 9.446742 8.880948 7.656595 41 H 10.989093 8.413589 9.478174 9.160301 8.018526 11 12 13 14 15 11 C 0.000000 12 C 1.462617 0.000000 13 O 2.909697 2.506322 0.000000 14 H 3.934333 4.541607 4.468050 0.000000 15 H 5.164724 4.516858 2.667396 4.945719 0.000000 16 H 6.252323 5.869996 4.548334 4.287364 2.483290 17 H 2.198287 2.898742 5.048253 4.995998 7.129824 18 H 2.189272 2.612961 4.537756 3.625119 6.085521 19 H 3.339294 4.502444 5.805307 3.530556 7.467157 20 H 1.086378 2.113289 3.274687 4.791594 5.798710 21 H 5.788467 5.880673 5.212337 2.480132 4.296508 22 H 2.761682 4.168134 5.325467 4.371101 7.467100 23 H 2.165264 1.083469 2.568307 4.108797 3.934048 24 C 2.551368 1.383046 3.154777 5.921078 5.143144 25 C 3.812916 2.416959 3.780959 6.665724 5.120292 26 C 3.058101 2.469681 3.935473 6.857259 6.225617 27 C 4.971908 3.670221 4.865807 8.021524 6.138513 28 H 4.078109 2.622116 3.772080 6.296036 4.578082 29 C 4.421836 3.708649 4.981398 8.185330 7.083698 30 H 2.760840 2.729039 4.062482 6.673311 6.582718 31 C 5.226692 4.180705 5.383437 8.709796 7.051671 32 H 5.923130 4.552865 5.593041 8.707640 6.471360 33 H 5.074854 4.586267 5.749358 8.944018 7.972008 34 H 3.702442 2.966858 1.004042 5.286508 2.354954 35 Cl 5.379577 4.320408 2.962395 7.055498 3.012572 36 H 2.150620 3.156313 2.654370 3.494223 4.788829 37 O 6.538262 5.498295 6.580884 10.020229 8.099999 38 C 7.249604 6.414808 7.452248 10.944783 9.193712 39 H 8.279343 7.377926 8.363668 11.914851 9.942176 40 H 7.125821 6.430743 7.747309 10.924739 9.666752 41 H 7.159087 6.418182 7.152912 10.869775 8.975515 16 17 18 19 20 16 H 0.000000 17 H 7.930491 0.000000 18 H 6.481224 1.772892 0.000000 19 H 7.533485 2.730462 2.437631 0.000000 20 H 7.106191 2.408109 3.051273 3.780216 0.000000 21 H 2.479297 7.066116 5.479992 5.922330 6.722215 22 H 8.038410 2.446065 3.056565 1.778025 2.673170 23 H 5.037445 3.469739 2.597777 4.684691 3.053899 24 C 6.822284 3.488847 3.664273 5.615756 2.720353 25 C 6.831376 4.599545 4.501823 6.711973 4.128661 26 C 8.048029 3.681628 4.445345 6.030788 2.686374 27 C 7.995877 5.546851 5.700686 7.878839 5.092190 28 H 6.079774 4.943279 4.447214 6.765085 4.629246 29 C 9.058308 4.822107 5.665907 7.314301 4.011316 30 H 8.321886 3.336141 4.365362 5.538352 2.048865 31 C 9.043495 5.650364 6.209824 8.156005 5.051885 32 H 8.273893 6.467323 6.478858 8.753067 6.123443 33 H 9.993037 5.327283 6.400747 7.818247 4.471477 34 H 4.608277 5.738311 5.234576 6.714997 4.026038 35 Cl 5.427354 7.194023 6.746633 8.504264 5.632717 36 H 5.782847 4.038942 3.844342 3.937545 2.240612 37 O 10.153642 6.853586 7.474439 9.422132 6.313602 38 C 11.323995 7.445354 8.326164 10.056937 6.827599 39 H 12.088257 8.449188 9.285456 11.082578 7.892838 40 H 11.696499 7.025255 8.076798 9.691755 6.650612 41 H 11.211300 7.583423 8.490316 10.087242 6.635873 21 22 23 24 25 21 H 0.000000 22 H 6.803223 0.000000 23 H 5.107367 4.727128 0.000000 24 C 7.132015 5.081242 2.101340 0.000000 25 C 7.469271 6.394030 2.562939 1.427373 0.000000 26 C 8.302401 5.122323 3.415030 1.422901 2.443856 27 C 8.791213 7.435916 3.922722 2.429614 1.361830 28 H 6.805367 6.701867 2.297096 2.164470 1.080307 29 C 9.512916 6.378732 4.531020 2.429708 2.802944 30 H 8.359694 4.387128 3.796559 2.172324 3.427183 31 C 9.740658 7.440735 4.736921 2.798492 2.397659 32 H 9.243733 8.424785 4.617801 3.420628 2.137782 33 H 10.398129 6.705788 5.489356 3.405882 3.880381 34 H 5.701044 6.249955 2.931562 3.260786 3.541414 35 Cl 7.063100 8.048243 4.204252 4.066282 3.695858 36 H 5.303111 3.150503 3.576306 4.197933 5.387095 37 O 10.978462 8.676390 6.013682 4.117439 3.564061 38 C 12.079195 9.116350 7.081706 5.048701 4.790526 39 H 12.950997 10.181603 7.976987 5.998675 5.573999 40 H 12.238770 8.733006 7.167721 5.111176 5.035439 41 H 12.022937 9.009579 7.153400 5.101521 5.016028 26 27 28 29 30 26 C 0.000000 27 C 2.802592 0.000000 28 H 3.419604 2.121317 0.000000 29 C 1.366058 2.453230 3.882991 0.000000 30 H 1.079113 3.881701 4.318588 2.111199 0.000000 31 C 2.401389 1.411621 3.382820 1.414156 3.377818 32 H 3.881574 1.079731 2.473645 3.419499 4.960620 33 H 2.120624 3.431001 4.960421 1.077522 2.426227 34 H 4.069440 4.477342 3.484185 4.898961 4.402685 35 Cl 4.783473 4.140658 3.587399 5.126618 5.408463 36 H 4.540756 6.523208 5.565104 5.840085 4.043278 37 O 3.631770 2.314471 4.433784 2.413206 4.516254 38 C 4.199672 3.660466 5.745051 2.834861 4.843644 39 H 5.244057 4.327572 6.448275 3.886606 5.922009 40 H 4.130776 4.035748 6.030978 2.822565 4.643315 41 H 4.130930 4.022476 6.003090 2.826930 4.646550 31 32 33 34 35 31 C 0.000000 32 H 2.148330 0.000000 33 H 2.170533 4.308299 0.000000 34 H 5.078201 5.080133 5.707128 0.000000 35 Cl 4.837339 4.390403 5.936573 1.961835 0.000000 36 H 6.724167 7.449475 6.350846 3.640923 5.573862 37 O 1.321182 2.512609 2.702459 6.178947 5.628767 38 C 2.395221 3.951913 2.534628 7.115204 6.648361 39 H 3.240205 4.374188 3.614448 7.950769 7.280319 40 H 2.721364 4.453671 2.330802 7.540036 7.317841 41 H 2.717828 4.435124 2.345979 6.810472 6.358994 36 37 38 39 40 36 H 0.000000 37 O 7.996663 0.000000 38 C 8.605858 1.439555 0.000000 39 H 9.643560 2.017038 1.083801 0.000000 40 H 8.599432 2.085483 1.088367 1.780288 0.000000 41 H 8.278609 2.084241 1.088487 1.780468 1.789415 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3923368 0.1592215 0.1221144 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1902.5824991849 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1902.4913349223 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53973 LenP2D= 109359. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.04D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000269 -0.000857 -0.002576 Rot= 1.000000 0.000385 0.000051 -0.000082 Ang= 0.05 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26856192. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 2986. Iteration 1 A*A^-1 deviation from orthogonality is 1.56D-15 for 1921 731. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 2986. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2985 779. Error on total polarization charges = 0.01951 SCF Done: E(RB3LYP) = -1383.68673947 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.62684847D+02 **** Warning!!: The smallest alpha delta epsilon is 0.98515893D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41738 -19.20633 -19.15144 -19.14256 -10.29258 Alpha occ. eigenvalues -- -10.25806 -10.24705 -10.24118 -10.23731 -10.22807 Alpha occ. eigenvalues -- -10.22481 -10.22076 -10.21889 -10.21312 -10.20973 Alpha occ. eigenvalues -- -10.20381 -10.19554 -10.18397 -10.17848 -10.17732 Alpha occ. eigenvalues -- -10.17339 -10.17139 -9.35019 -7.10652 -7.10579 Alpha occ. eigenvalues -- -7.10573 -1.11883 -1.05993 -1.05493 -0.90486 Alpha occ. eigenvalues -- -0.86175 -0.85136 -0.80212 -0.79624 -0.78867 Alpha occ. eigenvalues -- -0.75304 -0.74398 -0.72920 -0.70960 -0.69001 Alpha occ. eigenvalues -- -0.65669 -0.63931 -0.62884 -0.61101 -0.60833 Alpha occ. eigenvalues -- -0.57787 -0.57006 -0.54671 -0.54454 -0.52738 Alpha occ. eigenvalues -- -0.51020 -0.50294 -0.49755 -0.49262 -0.47905 Alpha occ. eigenvalues -- -0.47398 -0.46623 -0.45636 -0.44653 -0.44328 Alpha occ. eigenvalues -- -0.43490 -0.43293 -0.42353 -0.42056 -0.41501 Alpha occ. eigenvalues -- -0.40321 -0.39478 -0.38733 -0.37941 -0.37269 Alpha occ. eigenvalues -- -0.36789 -0.36224 -0.35711 -0.34695 -0.34245 Alpha occ. eigenvalues -- -0.33746 -0.30118 -0.28253 -0.27597 -0.25922 Alpha occ. eigenvalues -- -0.25590 -0.25035 -0.24937 -0.23171 Alpha virt. eigenvalues -- -0.13319 -0.04273 -0.01872 -0.00740 -0.00236 Alpha virt. eigenvalues -- 0.03079 0.04156 0.04501 0.05122 0.05770 Alpha virt. eigenvalues -- 0.06422 0.07245 0.07513 0.08633 0.08912 Alpha virt. eigenvalues -- 0.09217 0.09633 0.09788 0.10467 0.10989 Alpha virt. eigenvalues -- 0.11427 0.11828 0.12113 0.12327 0.12857 Alpha virt. eigenvalues -- 0.13561 0.13886 0.14365 0.14463 0.15285 Alpha virt. eigenvalues -- 0.15938 0.16582 0.17245 0.17763 0.18323 Alpha virt. eigenvalues -- 0.18872 0.19560 0.19658 0.19942 0.20424 Alpha virt. eigenvalues -- 0.21186 0.21362 0.21754 0.21924 0.22501 Alpha virt. eigenvalues -- 0.22994 0.23037 0.23833 0.24206 0.24630 Alpha virt. eigenvalues -- 0.25009 0.25403 0.25749 0.26972 0.27351 Alpha virt. eigenvalues -- 0.27786 0.28003 0.28759 0.29029 0.29921 Alpha virt. eigenvalues -- 0.30070 0.30998 0.31165 0.31867 0.32079 Alpha virt. eigenvalues -- 0.32492 0.33287 0.33509 0.33532 0.33890 Alpha virt. eigenvalues -- 0.34715 0.35262 0.35375 0.35903 0.36247 Alpha virt. eigenvalues -- 0.36936 0.37254 0.37307 0.37617 0.37943 Alpha virt. eigenvalues -- 0.38554 0.38812 0.39233 0.39504 0.39868 Alpha virt. eigenvalues -- 0.40269 0.40779 0.40948 0.41311 0.41795 Alpha virt. eigenvalues -- 0.42292 0.42346 0.42790 0.42983 0.43353 Alpha virt. eigenvalues -- 0.43504 0.44033 0.44273 0.44396 0.44898 Alpha virt. eigenvalues -- 0.45413 0.45847 0.45890 0.46392 0.46758 Alpha virt. eigenvalues -- 0.46835 0.47669 0.48491 0.48836 0.48909 Alpha virt. eigenvalues -- 0.49634 0.49921 0.50272 0.50503 0.50790 Alpha virt. eigenvalues -- 0.51568 0.52123 0.52207 0.53212 0.53526 Alpha virt. eigenvalues -- 0.54269 0.54643 0.56041 0.57215 0.57993 Alpha virt. eigenvalues -- 0.58399 0.58972 0.59335 0.59908 0.60634 Alpha virt. eigenvalues -- 0.60926 0.61354 0.61496 0.62143 0.63134 Alpha virt. eigenvalues -- 0.63393 0.63803 0.64725 0.65562 0.66120 Alpha virt. eigenvalues -- 0.66547 0.66719 0.67072 0.67547 0.68106 Alpha virt. eigenvalues -- 0.68238 0.68916 0.69652 0.70578 0.71446 Alpha virt. eigenvalues -- 0.71616 0.72181 0.72311 0.73530 0.74044 Alpha virt. eigenvalues -- 0.74440 0.75728 0.75908 0.76414 0.76780 Alpha virt. eigenvalues -- 0.77575 0.78537 0.78705 0.79074 0.79688 Alpha virt. eigenvalues -- 0.80595 0.81228 0.81953 0.82230 0.82837 Alpha virt. eigenvalues -- 0.83462 0.84033 0.84911 0.85086 0.86183 Alpha virt. eigenvalues -- 0.86355 0.87305 0.87980 0.88760 0.89009 Alpha virt. eigenvalues -- 0.89739 0.90938 0.91208 0.91759 0.92466 Alpha virt. eigenvalues -- 0.92999 0.93698 0.93972 0.94708 0.94832 Alpha virt. eigenvalues -- 0.95662 0.96446 0.96531 0.97234 0.97313 Alpha virt. eigenvalues -- 0.97985 0.98496 0.99213 0.99546 1.00482 Alpha virt. eigenvalues -- 1.00751 1.01607 1.02044 1.02286 1.02783 Alpha virt. eigenvalues -- 1.04313 1.04664 1.05124 1.05275 1.05813 Alpha virt. eigenvalues -- 1.06298 1.07048 1.07643 1.08305 1.09089 Alpha virt. eigenvalues -- 1.10293 1.10654 1.11436 1.12021 1.13315 Alpha virt. eigenvalues -- 1.13575 1.14108 1.14879 1.15292 1.16370 Alpha virt. eigenvalues -- 1.17173 1.17794 1.18236 1.18486 1.19398 Alpha virt. eigenvalues -- 1.20356 1.20700 1.21283 1.21787 1.22033 Alpha virt. eigenvalues -- 1.23096 1.23686 1.24146 1.24329 1.24854 Alpha virt. eigenvalues -- 1.26442 1.26739 1.26902 1.28519 1.29262 Alpha virt. eigenvalues -- 1.29945 1.30173 1.30680 1.31477 1.31842 Alpha virt. eigenvalues -- 1.32123 1.32722 1.33258 1.33927 1.34458 Alpha virt. eigenvalues -- 1.34741 1.35440 1.35885 1.36581 1.37456 Alpha virt. eigenvalues -- 1.37828 1.38028 1.38635 1.39125 1.39615 Alpha virt. eigenvalues -- 1.39812 1.40500 1.41357 1.41919 1.42329 Alpha virt. eigenvalues -- 1.43091 1.43553 1.45002 1.45573 1.46176 Alpha virt. eigenvalues -- 1.46236 1.47400 1.47762 1.48460 1.48573 Alpha virt. eigenvalues -- 1.49177 1.49800 1.50286 1.51082 1.52006 Alpha virt. eigenvalues -- 1.52591 1.53255 1.53571 1.54547 1.54868 Alpha virt. eigenvalues -- 1.55581 1.55890 1.57163 1.57882 1.58279 Alpha virt. eigenvalues -- 1.58729 1.59578 1.59731 1.61614 1.62125 Alpha virt. eigenvalues -- 1.62297 1.63936 1.64358 1.65473 1.65593 Alpha virt. eigenvalues -- 1.66500 1.66803 1.66842 1.68160 1.68507 Alpha virt. eigenvalues -- 1.70000 1.70821 1.72930 1.73007 1.73490 Alpha virt. eigenvalues -- 1.74897 1.75569 1.76509 1.77694 1.78397 Alpha virt. eigenvalues -- 1.79401 1.81045 1.81338 1.82242 1.83555 Alpha virt. eigenvalues -- 1.84085 1.84317 1.84851 1.86230 1.87065 Alpha virt. eigenvalues -- 1.88147 1.88167 1.89465 1.90176 1.90462 Alpha virt. eigenvalues -- 1.91005 1.91479 1.92583 1.94213 1.94746 Alpha virt. eigenvalues -- 1.95640 1.97130 1.97414 1.97900 1.99278 Alpha virt. eigenvalues -- 1.99661 2.00341 2.02587 2.03176 2.03936 Alpha virt. eigenvalues -- 2.04585 2.05918 2.06419 2.06723 2.07631 Alpha virt. eigenvalues -- 2.10004 2.10756 2.12155 2.13027 2.13691 Alpha virt. eigenvalues -- 2.14606 2.15058 2.16383 2.16633 2.16843 Alpha virt. eigenvalues -- 2.17393 2.17928 2.18510 2.18585 2.19273 Alpha virt. eigenvalues -- 2.19881 2.20609 2.21840 2.23607 2.24153 Alpha virt. eigenvalues -- 2.25142 2.25860 2.26146 2.27485 2.28283 Alpha virt. eigenvalues -- 2.28840 2.30080 2.30535 2.32029 2.32765 Alpha virt. eigenvalues -- 2.33830 2.34437 2.34811 2.36797 2.37095 Alpha virt. eigenvalues -- 2.37859 2.39223 2.40429 2.40968 2.41577 Alpha virt. eigenvalues -- 2.42995 2.45210 2.46071 2.48218 2.49086 Alpha virt. eigenvalues -- 2.49990 2.50975 2.52291 2.53630 2.54425 Alpha virt. eigenvalues -- 2.54864 2.56404 2.57661 2.58753 2.59193 Alpha virt. eigenvalues -- 2.60249 2.62428 2.63510 2.64007 2.65117 Alpha virt. eigenvalues -- 2.65667 2.66484 2.66835 2.67673 2.68426 Alpha virt. eigenvalues -- 2.69128 2.70274 2.70715 2.71684 2.72039 Alpha virt. eigenvalues -- 2.72781 2.73743 2.74020 2.74978 2.75327 Alpha virt. eigenvalues -- 2.75739 2.76343 2.76471 2.76827 2.78009 Alpha virt. eigenvalues -- 2.78433 2.78834 2.80329 2.80516 2.81845 Alpha virt. eigenvalues -- 2.82552 2.82866 2.83113 2.83580 2.84276 Alpha virt. eigenvalues -- 2.85278 2.85526 2.86001 2.86420 2.86643 Alpha virt. eigenvalues -- 2.87786 2.88303 2.89234 2.90163 2.90554 Alpha virt. eigenvalues -- 2.91626 2.92138 2.92599 2.93336 2.93741 Alpha virt. eigenvalues -- 2.95536 2.95892 2.96156 2.96637 2.97669 Alpha virt. eigenvalues -- 2.97943 2.98401 2.99520 2.99786 3.00837 Alpha virt. eigenvalues -- 3.00880 3.01454 3.02277 3.02464 3.02963 Alpha virt. eigenvalues -- 3.03193 3.03750 3.03818 3.04503 3.05296 Alpha virt. eigenvalues -- 3.05892 3.06520 3.07068 3.07314 3.07873 Alpha virt. eigenvalues -- 3.08156 3.09114 3.10056 3.10862 3.11826 Alpha virt. eigenvalues -- 3.12249 3.12970 3.13210 3.13375 3.13940 Alpha virt. eigenvalues -- 3.14540 3.14983 3.15831 3.16318 3.16889 Alpha virt. eigenvalues -- 3.17580 3.18185 3.18370 3.19563 3.20069 Alpha virt. eigenvalues -- 3.20726 3.21427 3.21639 3.22043 3.22447 Alpha virt. eigenvalues -- 3.23894 3.24180 3.25082 3.25709 3.26872 Alpha virt. eigenvalues -- 3.26977 3.27042 3.27382 3.28224 3.28632 Alpha virt. eigenvalues -- 3.29248 3.30135 3.30565 3.30826 3.31702 Alpha virt. eigenvalues -- 3.32227 3.33488 3.33840 3.34412 3.34645 Alpha virt. eigenvalues -- 3.35333 3.36221 3.36825 3.37591 3.38172 Alpha virt. eigenvalues -- 3.39126 3.39359 3.39712 3.40396 3.41700 Alpha virt. eigenvalues -- 3.42339 3.42545 3.43902 3.44454 3.44899 Alpha virt. eigenvalues -- 3.45032 3.45732 3.46305 3.46444 3.47205 Alpha virt. eigenvalues -- 3.48099 3.48952 3.49599 3.49770 3.50068 Alpha virt. eigenvalues -- 3.51092 3.51310 3.51878 3.52866 3.53243 Alpha virt. eigenvalues -- 3.54002 3.54825 3.55764 3.55797 3.57432 Alpha virt. eigenvalues -- 3.57884 3.58773 3.59258 3.60273 3.60623 Alpha virt. eigenvalues -- 3.61907 3.62118 3.62775 3.63380 3.64572 Alpha virt. eigenvalues -- 3.64829 3.66163 3.66951 3.67352 3.67775 Alpha virt. eigenvalues -- 3.69315 3.69821 3.70181 3.70791 3.71972 Alpha virt. eigenvalues -- 3.72184 3.73284 3.73726 3.74236 3.74917 Alpha virt. eigenvalues -- 3.76024 3.76296 3.77185 3.77607 3.78759 Alpha virt. eigenvalues -- 3.79109 3.80156 3.80299 3.80660 3.80966 Alpha virt. eigenvalues -- 3.81393 3.83029 3.83439 3.84420 3.84493 Alpha virt. eigenvalues -- 3.85086 3.85764 3.85936 3.87223 3.87802 Alpha virt. eigenvalues -- 3.87954 3.88416 3.89227 3.89359 3.90739 Alpha virt. eigenvalues -- 3.91303 3.91746 3.92648 3.93373 3.94709 Alpha virt. eigenvalues -- 3.94965 3.96024 3.96363 3.97417 3.97918 Alpha virt. eigenvalues -- 3.98456 3.98745 3.99636 4.01150 4.02559 Alpha virt. eigenvalues -- 4.02951 4.03800 4.04209 4.04702 4.05406 Alpha virt. eigenvalues -- 4.06088 4.06937 4.07529 4.08230 4.09220 Alpha virt. eigenvalues -- 4.09628 4.10248 4.10376 4.11629 4.11989 Alpha virt. eigenvalues -- 4.12712 4.13694 4.15233 4.15596 4.15904 Alpha virt. eigenvalues -- 4.16700 4.17173 4.18725 4.19578 4.19859 Alpha virt. eigenvalues -- 4.20416 4.21212 4.21326 4.22317 4.23055 Alpha virt. eigenvalues -- 4.23591 4.23734 4.24140 4.24731 4.25515 Alpha virt. eigenvalues -- 4.26072 4.26888 4.27142 4.28085 4.28650 Alpha virt. eigenvalues -- 4.29016 4.30307 4.30843 4.31259 4.32699 Alpha virt. eigenvalues -- 4.33332 4.34525 4.34938 4.35983 4.36715 Alpha virt. eigenvalues -- 4.37743 4.38013 4.38807 4.40847 4.41757 Alpha virt. eigenvalues -- 4.42726 4.43780 4.44774 4.45313 4.47457 Alpha virt. eigenvalues -- 4.48990 4.49893 4.50264 4.50757 4.51403 Alpha virt. eigenvalues -- 4.52230 4.52441 4.53279 4.53698 4.55398 Alpha virt. eigenvalues -- 4.56960 4.57061 4.59402 4.59857 4.61835 Alpha virt. eigenvalues -- 4.62368 4.63588 4.65021 4.65665 4.66719 Alpha virt. eigenvalues -- 4.68205 4.68429 4.68897 4.70545 4.70881 Alpha virt. eigenvalues -- 4.71134 4.71449 4.72128 4.72887 4.73462 Alpha virt. eigenvalues -- 4.74193 4.75760 4.76692 4.77103 4.77903 Alpha virt. eigenvalues -- 4.80236 4.80856 4.81622 4.82549 4.84840 Alpha virt. eigenvalues -- 4.86669 4.87249 4.88574 4.90268 4.90619 Alpha virt. eigenvalues -- 4.91650 4.93372 4.94361 4.95526 4.95894 Alpha virt. eigenvalues -- 4.95966 4.97345 4.98033 4.99723 5.00243 Alpha virt. eigenvalues -- 5.01561 5.02390 5.02977 5.04697 5.05284 Alpha virt. eigenvalues -- 5.07571 5.11058 5.11468 5.12584 5.13046 Alpha virt. eigenvalues -- 5.14171 5.14482 5.16661 5.17696 5.18662 Alpha virt. eigenvalues -- 5.19637 5.20618 5.22628 5.23359 5.24945 Alpha virt. eigenvalues -- 5.25729 5.26491 5.27022 5.29360 5.30313 Alpha virt. eigenvalues -- 5.30908 5.31426 5.32546 5.33441 5.34806 Alpha virt. eigenvalues -- 5.35935 5.37014 5.38152 5.38359 5.40459 Alpha virt. eigenvalues -- 5.42115 5.43006 5.44550 5.45895 5.47795 Alpha virt. eigenvalues -- 5.50409 5.51492 5.52781 5.53666 5.54305 Alpha virt. eigenvalues -- 5.54975 5.56189 5.57651 5.59321 5.60841 Alpha virt. eigenvalues -- 5.62246 5.63581 5.64551 5.67073 5.68229 Alpha virt. eigenvalues -- 5.69631 5.70414 5.73378 5.75495 5.75973 Alpha virt. eigenvalues -- 5.78977 5.80845 5.84681 5.86979 5.89056 Alpha virt. eigenvalues -- 5.92592 5.94149 5.97396 6.01700 6.05188 Alpha virt. eigenvalues -- 6.05858 6.09505 6.10170 6.20091 6.23743 Alpha virt. eigenvalues -- 6.25665 6.31578 6.34935 6.41407 6.43197 Alpha virt. eigenvalues -- 6.49444 6.58476 6.66653 6.69500 6.78783 Alpha virt. eigenvalues -- 6.81748 6.84350 6.85378 6.89203 6.90710 Alpha virt. eigenvalues -- 6.91186 6.93475 7.09699 7.16531 7.28485 Alpha virt. eigenvalues -- 7.30030 7.42116 7.47260 7.48503 7.57925 Alpha virt. eigenvalues -- 8.13255 8.13314 8.16951 8.19625 8.27310 Alpha virt. eigenvalues -- 10.78286 10.82328 10.97510 22.63828 22.79934 Alpha virt. eigenvalues -- 22.99825 23.06433 23.11290 23.13580 23.15196 Alpha virt. eigenvalues -- 23.20729 23.22465 23.25774 23.27977 23.29730 Alpha virt. eigenvalues -- 23.34959 23.40967 23.50046 23.55575 24.02139 Alpha virt. eigenvalues -- 24.05888 24.83548 44.24886 44.31418 44.44475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.353141 0.035227 0.245040 -0.271520 0.144013 0.300273 2 C 0.035227 6.361256 -0.398745 0.335074 -0.287437 0.154644 3 C 0.245040 -0.398745 5.827784 -0.022792 0.295837 -0.274289 4 C -0.271520 0.335074 -0.022792 5.523384 0.118841 0.174586 5 C 0.144013 -0.287437 0.295837 0.118841 5.261075 0.275198 6 C 0.300273 0.154644 -0.274289 0.174586 0.275198 5.162515 7 C -0.073741 0.233025 -0.043130 -0.001439 -0.002263 0.004438 8 O 0.037195 -0.139099 0.004944 -0.000451 0.000533 0.001071 9 C -0.004832 0.011539 0.000744 0.000165 -0.000083 0.000107 10 C 0.000674 -0.009782 0.004074 -0.000402 0.000182 -0.000386 11 C 0.030180 0.041875 -0.084682 0.010958 -0.003221 0.002561 12 C -0.008881 -0.035211 -0.005922 -0.003742 0.001463 -0.000860 13 O 0.005296 -0.161798 0.371850 -0.078724 0.011626 -0.001991 14 H 0.436962 -0.065251 0.018201 -0.007720 0.013901 -0.037116 15 H -0.012954 0.043296 -0.113008 0.455998 -0.077326 0.024700 16 H 0.009269 -0.004213 0.011579 -0.037196 0.427268 -0.037752 17 H -0.000156 0.000142 -0.000011 -0.000007 0.000000 0.000005 18 H 0.002287 -0.003356 0.001085 -0.000111 0.000012 0.000096 19 H -0.001367 0.004098 -0.000111 0.000017 -0.000013 -0.000104 20 H -0.000493 0.006132 -0.000599 0.000094 -0.000014 0.000029 21 H -0.044860 0.012794 -0.004786 0.012237 -0.040466 0.434586 22 H 0.000974 -0.003150 0.000351 -0.000022 0.000006 0.000019 23 H -0.002635 0.007979 -0.003741 0.004918 -0.000927 0.000870 24 C 0.002239 -0.029365 0.022896 -0.004323 0.001401 -0.000811 25 C -0.000087 0.002398 -0.001366 0.000508 -0.000127 0.000057 26 C -0.000125 -0.002668 0.004049 0.000239 0.000002 -0.000006 27 C 0.000042 -0.000937 0.000280 -0.000309 0.000070 -0.000017 28 H -0.000126 0.000184 0.000065 0.001258 -0.000157 0.000043 29 C 0.000010 -0.000121 -0.000171 -0.000044 0.000003 -0.000001 30 H 0.000001 -0.000186 0.000218 0.000003 0.000000 -0.000000 31 C -0.000003 0.000068 0.000085 0.000026 -0.000003 0.000001 32 H 0.000000 -0.000003 -0.000000 -0.000003 0.000000 -0.000000 33 H 0.000000 0.000001 -0.000003 -0.000000 0.000000 -0.000000 34 H 0.001175 0.009634 -0.028305 -0.014179 0.004054 -0.000793 35 Cl -0.000546 0.000727 -0.005882 -0.005710 -0.005793 0.000625 36 H 0.005521 -0.073397 0.007303 0.000487 -0.000313 0.000718 37 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 40 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 41 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.073741 0.037195 -0.004832 0.000674 0.030180 -0.008881 2 C 0.233025 -0.139099 0.011539 -0.009782 0.041875 -0.035211 3 C -0.043130 0.004944 0.000744 0.004074 -0.084682 -0.005922 4 C -0.001439 -0.000451 0.000165 -0.000402 0.010958 -0.003742 5 C -0.002263 0.000533 -0.000083 0.000182 -0.003221 0.001463 6 C 0.004438 0.001071 0.000107 -0.000386 0.002561 -0.000860 7 C 4.844948 0.327295 -0.037102 -0.021887 0.222803 -0.013322 8 O 0.327295 8.043318 0.286438 -0.065228 -0.092240 0.021570 9 C -0.037102 0.286438 4.709085 0.293506 -0.073405 0.008139 10 C -0.021887 -0.065228 0.293506 4.989514 0.293198 -0.030035 11 C 0.222803 -0.092240 -0.073405 0.293198 5.255055 0.077955 12 C 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0.432272 -0.002590 34 H 0.000204 0.000718 0.000488 -0.000636 -0.000146 0.000107 35 Cl -0.038665 0.003984 0.030989 0.007485 0.000568 0.000084 36 H 0.000122 0.000838 -0.000019 0.000003 0.000015 0.000233 37 O 0.001851 0.013181 -0.050511 -0.000134 -0.081682 -0.000074 38 C -0.000302 -0.005738 0.001806 0.000022 -0.007344 -0.000091 39 H 0.000106 0.000504 -0.001070 0.000000 -0.000930 0.000002 40 H -0.000460 -0.002567 0.002811 -0.000003 0.004660 -0.000029 41 H -0.000020 -0.001397 0.001276 -0.000001 0.003544 0.000008 31 32 33 34 35 36 1 C -0.000003 0.000000 0.000000 0.001175 -0.000546 0.005521 2 C 0.000068 -0.000003 0.000001 0.009634 0.000727 -0.073397 3 C 0.000085 -0.000000 -0.000003 -0.028305 -0.005882 0.007303 4 C 0.000026 -0.000003 -0.000000 -0.014179 -0.005710 0.000487 5 C -0.000003 0.000000 0.000000 0.004054 -0.005793 -0.000313 6 C 0.000001 -0.000000 -0.000000 -0.000793 0.000625 0.000718 7 C -0.000051 0.000000 0.000002 -0.004631 0.001082 0.398570 8 O 0.000000 -0.000000 -0.000000 -0.000004 -0.000000 -0.028084 9 C -0.000001 0.000000 0.000000 -0.000026 0.000002 0.000864 10 C 0.000064 -0.000002 -0.000005 0.000035 0.000000 0.006586 11 C -0.000392 0.000023 0.000132 -0.001210 -0.000102 -0.034286 12 C -0.002272 -0.000543 -0.000637 0.002847 -0.014578 0.003350 13 O 0.000079 0.000000 -0.000002 0.315861 -0.054522 0.005138 14 H -0.000000 0.000000 0.000000 0.000040 -0.000002 0.001694 15 H 0.000016 -0.000003 -0.000000 0.000191 0.040878 0.000080 16 H -0.000000 0.000000 0.000000 -0.000019 -0.000181 -0.000000 17 H -0.000011 0.000000 0.000002 0.000001 -0.000000 -0.000257 18 H 0.000017 -0.000001 -0.000001 0.000002 -0.000000 0.000566 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.001484 20 H -0.000016 -0.000000 0.000013 -0.000216 0.000000 -0.008341 21 H 0.000000 -0.000000 -0.000000 -0.000008 0.000002 0.000011 22 H 0.000002 -0.000000 -0.000001 0.000001 -0.000000 0.005293 23 H 0.000549 -0.000071 0.000001 -0.000261 -0.000707 0.000644 24 C -0.117742 0.012595 0.007782 -0.000240 0.023941 -0.000287 25 C 0.067398 -0.031906 0.000006 0.000204 -0.038665 0.000122 26 C 0.139265 -0.005996 -0.024391 0.000718 0.003984 0.000838 27 C 0.287253 0.436138 0.003276 0.000488 0.030989 -0.000019 28 H 0.012425 -0.006631 0.000026 -0.000636 0.007485 0.000003 29 C 0.180485 0.016391 0.432272 -0.000146 0.000568 0.000015 30 H 0.000937 0.000057 -0.002590 0.000107 0.000084 0.000233 31 C 4.896900 -0.067962 -0.038019 -0.000054 -0.006332 0.000009 32 H -0.067962 0.484821 -0.000016 0.000010 0.000806 -0.000000 33 H -0.038019 -0.000016 0.470428 -0.000002 0.000009 -0.000001 34 H -0.000054 0.000010 -0.000002 0.392657 0.089553 0.000198 35 Cl -0.006332 0.000806 0.000009 0.089553 17.754001 0.000007 36 H 0.000009 -0.000000 -0.000001 0.000198 0.000007 0.598316 37 O 0.404292 0.010487 -0.007755 -0.000000 -0.000018 0.000000 38 C -0.056347 -0.000434 0.003546 -0.000000 -0.000017 0.000000 39 H 0.003192 -0.000214 -0.000501 -0.000000 0.000000 0.000000 40 H -0.008522 0.000166 0.001586 0.000000 0.000000 0.000000 41 H -0.007151 0.000121 0.000969 -0.000000 -0.000000 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000001 -0.000000 -0.000001 0.000002 12 C 0.000091 0.000076 -0.000001 0.000007 -0.000009 13 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H 0.000000 0.000001 0.000000 -0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.001946 0.000848 -0.000074 0.000405 0.000099 25 C 0.001851 -0.000302 0.000106 -0.000460 -0.000020 26 C 0.013181 -0.005738 0.000504 -0.002567 -0.001397 27 C -0.050511 0.001806 -0.001070 0.002811 0.001276 28 H -0.000134 0.000022 0.000000 -0.000003 -0.000001 29 C -0.081682 -0.007344 -0.000930 0.004660 0.003544 30 H -0.000074 -0.000091 0.000002 -0.000029 0.000008 31 C 0.404292 -0.056347 0.003192 -0.008522 -0.007151 32 H 0.010487 -0.000434 -0.000214 0.000166 0.000121 33 H -0.007755 0.003546 -0.000501 0.001586 0.000969 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000018 -0.000017 0.000000 0.000000 -0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.813949 0.230874 -0.027212 -0.036672 -0.036334 38 C 0.230874 4.763905 0.404166 0.408922 0.410086 39 H -0.027212 0.404166 0.517470 -0.018874 -0.018549 40 H -0.036672 0.408922 -0.018874 0.541120 -0.031992 41 H -0.036334 0.410086 -0.018549 -0.031992 0.538581 Mulliken charges: 1 1 C -0.187192 2 C -0.045377 3 C 0.171157 4 C -0.190097 5 C -0.137341 6 C -0.183014 7 C 0.203791 8 O -0.362047 9 C 0.028237 10 C -0.181709 11 C 0.029228 12 C 0.104443 13 O -0.386082 14 H 0.145800 15 H 0.108293 16 H 0.148560 17 H 0.108232 18 H 0.102773 19 H 0.099323 20 H 0.084784 21 H 0.144648 22 H 0.086534 23 H 0.178673 24 C 0.002872 25 C -0.064315 26 C -0.150819 27 C -0.189295 28 H 0.145141 29 C -0.150011 30 H 0.159947 31 C 0.311817 32 H 0.152167 33 H 0.153873 34 H 0.232956 35 Cl -0.821689 36 H 0.109903 37 O -0.232383 38 C -0.153980 39 H 0.141985 40 H 0.139442 41 H 0.140769 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041391 2 C -0.045377 3 C 0.171157 4 C -0.081803 5 C 0.011220 6 C -0.038366 7 C 0.313694 8 O -0.362047 9 C 0.214094 10 C 0.029296 11 C 0.114012 12 C 0.283116 13 O -0.153126 24 C 0.002872 25 C 0.080826 26 C 0.009129 27 C -0.037128 29 C 0.003862 31 C 0.311817 35 Cl -0.821689 37 O -0.232383 38 C 0.268216 Electronic spatial extent (au): = 8739.8676 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.7758 Y= 16.3880 Z= 3.2794 Tot= 18.4332 Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.6499 YY= -174.2082 ZZ= -135.5024 XY= -14.5606 XZ= 10.7769 YZ= -14.3905 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 40.1369 YY= -39.4214 ZZ= -0.7156 XY= -14.5606 XZ= 10.7769 YZ= -14.3905 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -360.4539 YYY= 398.8568 ZZZ= 26.7700 XYY= 46.7995 XXY= 79.0571 XXZ= -4.3074 XZZ= -25.1989 YZZ= 71.0860 YYZ= 52.8106 XYZ= 18.2755 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6006.3667 YYYY= -3882.6618 ZZZZ= -594.1176 XXXY= -166.0063 XXXZ= 402.5073 YYYX= -181.6410 YYYZ= -149.8379 ZZZX= -27.2210 ZZZY= -19.8629 XXYY= -1847.4125 XXZZ= -1388.9397 YYZZ= -667.4235 XXYZ= -46.3739 YYXZ= 3.3591 ZZXY= 6.2788 N-N= 1.902491334922D+03 E-N=-7.050560886962D+03 KE= 1.378342382997D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 591.668 29.480 366.527 25.622 -32.320 286.187 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53973 LenP2D= 109359. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029246 0.000023796 0.000002279 2 6 -0.000006325 0.000002055 -0.000016837 3 6 0.000003906 -0.000012486 0.000003541 4 6 0.000008263 0.000017637 0.000034758 5 6 -0.000013294 0.000038779 0.000050976 6 6 -0.000026089 0.000056646 0.000036427 7 6 -0.000016194 -0.000004961 -0.000056985 8 8 -0.000129793 0.000040819 -0.000092756 9 6 0.000059380 -0.000009578 -0.000039922 10 6 0.000055028 -0.000039682 0.000028275 11 6 -0.000000594 0.000019225 -0.000005441 12 6 -0.000002926 -0.000001379 -0.000009924 13 8 0.000018374 -0.000036757 -0.000013133 14 1 -0.000038972 0.000036314 -0.000010476 15 1 0.000018529 0.000004462 0.000046422 16 1 -0.000009540 0.000060128 0.000078910 17 1 0.000120759 -0.000062550 0.000080866 18 1 0.000081337 -0.000060396 -0.000059338 19 1 0.000046467 -0.000078924 -0.000061254 20 1 0.000005585 0.000035986 0.000042957 21 1 -0.000039954 0.000071279 0.000051473 22 1 0.000018671 -0.000015986 0.000084396 23 1 -0.000007498 -0.000011475 -0.000032466 24 6 -0.000011845 0.000001141 -0.000011853 25 6 0.000004043 -0.000017638 -0.000035010 26 6 -0.000004308 0.000022389 0.000010648 27 6 -0.000006192 -0.000023922 -0.000037185 28 1 -0.000000723 -0.000032635 -0.000053947 29 6 -0.000015649 0.000017419 0.000010867 30 1 -0.000016587 0.000036869 0.000030948 31 6 0.000000736 -0.000003171 -0.000014840 32 1 0.000006147 -0.000038015 -0.000056998 33 1 -0.000010698 0.000033641 0.000029849 34 1 0.000016214 -0.000032856 -0.000012045 35 17 0.000019165 -0.000038482 -0.000003491 36 1 -0.000056141 -0.000044369 -0.000001907 37 8 -0.000004612 -0.000003551 -0.000024116 38 6 -0.000007146 0.000014091 -0.000002232 39 1 -0.000003251 -0.000000596 -0.000008191 40 1 -0.000012784 -0.000005672 0.000030493 41 1 -0.000012240 0.000042402 0.000006260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129793 RMS 0.000037806 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 40 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09991 NET REACTION COORDINATE UP TO THIS POINT = 4.29648 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.093122 -0.309854 0.361233 2 6 0 2.883802 -0.310659 -0.324095 3 6 0 2.205607 -1.524851 -0.496211 4 6 0 2.725548 -2.711741 0.014348 5 6 0 3.940319 -2.689403 0.688432 6 6 0 4.626019 -1.492284 0.865500 7 6 0 2.279016 0.929977 -0.927472 8 8 0 3.127580 2.054736 -0.710186 9 6 0 2.376281 3.161798 -0.216191 10 6 0 1.209832 2.542447 0.536949 11 6 0 0.859235 1.357323 -0.399616 12 6 0 0.088149 0.351004 0.329700 13 8 0 1.016839 -1.456584 -1.144687 14 1 0 4.614449 0.626480 0.492337 15 1 0 2.173315 -3.631125 -0.119818 16 1 0 4.348903 -3.612573 1.077256 17 1 0 0.366077 3.215457 0.666797 18 1 0 1.530908 2.181588 1.513748 19 1 0 3.030284 3.758956 0.416307 20 1 0 0.296696 1.747486 -1.243177 21 1 0 5.570367 -1.478128 1.391749 22 1 0 2.018029 3.780674 -1.045195 23 1 0 0.638012 -0.215313 1.071852 24 6 0 -1.280940 0.158208 0.301890 25 6 0 -1.858539 -0.775367 1.214305 26 6 0 -2.147212 0.832792 -0.603327 27 6 0 -3.201584 -0.999227 1.237129 28 1 0 -1.208099 -1.306414 1.893977 29 6 0 -3.493423 0.601085 -0.599400 30 1 0 -1.740348 1.535511 -1.314051 31 6 0 -4.038318 -0.319005 0.326092 32 1 0 -3.649986 -1.700283 1.925074 33 1 0 -4.130207 1.116919 -1.299026 34 1 0 0.458766 -2.278937 -1.002609 35 17 0 -0.784915 -3.762243 -0.680581 36 1 0 2.166598 0.769027 -2.003244 37 8 0 -5.324996 -0.608319 0.403651 38 6 0 -6.264404 0.011375 -0.494081 39 1 0 -7.230830 -0.396833 -0.222049 40 1 0 -6.263084 1.091239 -0.358376 41 1 0 -6.026869 -0.244942 -1.524935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390011 0.000000 3 C 2.402944 1.401369 0.000000 4 C 2.785615 2.429976 1.392737 0.000000 5 C 2.406795 2.792824 2.401830 1.389445 0.000000 6 C 1.391548 2.417994 2.777356 2.413156 1.390910 7 C 2.547336 1.506322 2.493502 3.787945 4.297789 8 O 2.769747 2.409064 3.702602 4.837963 5.012339 9 C 3.915780 3.511008 4.698108 5.888429 6.123816 10 C 4.059539 3.418155 4.312992 5.493360 5.903454 11 C 3.717041 2.624260 3.182605 4.495751 5.201243 12 C 4.059253 2.946340 2.946963 4.054100 4.920567 13 O 3.611966 2.339245 1.355858 2.416292 3.664274 14 H 1.079672 2.130711 3.377569 3.865248 3.389393 15 H 3.866253 3.401767 2.139884 1.080846 2.159261 16 H 3.389110 3.874654 3.380547 2.139288 1.081835 17 H 5.139266 4.444581 5.216031 6.412837 6.902395 18 H 3.755065 3.379243 4.269993 5.255477 5.496632 19 H 4.205695 4.139012 5.425071 6.490328 6.517941 20 H 4.606477 3.431296 3.861359 5.231195 6.057483 21 H 2.146877 3.394810 3.858521 3.392938 2.149162 22 H 4.797549 4.243649 5.337150 6.616243 6.968685 23 H 3.528697 2.646003 2.575086 3.421736 4.144076 24 C 5.394733 4.237543 3.952931 4.936723 5.959853 25 C 6.030481 5.007237 4.472681 5.118915 6.129179 26 C 6.416992 5.166871 4.951463 6.057147 7.150702 27 C 7.379374 6.320085 5.702496 6.289578 7.359657 28 H 5.607617 4.759729 4.173020 4.580560 5.465547 29 C 7.701187 6.447950 6.083518 7.072984 8.230817 30 H 6.343605 5.076526 5.060162 6.304603 7.357297 31 C 8.131520 6.952593 6.412242 7.181382 8.331190 32 H 8.020886 7.048418 6.338877 6.732114 7.753733 33 H 8.509717 7.223904 6.911295 7.961468 9.141744 34 H 4.352688 3.196138 1.968893 2.521869 3.892212 35 Cl 6.066268 5.049753 3.739403 3.729589 5.035178 36 H 3.235155 2.121236 2.744912 4.061877 4.727784 37 O 9.422942 8.246368 7.639356 8.329898 9.500425 38 C 10.397745 9.155450 8.608199 9.407077 10.622096 39 H 11.339297 10.115513 9.507572 10.224683 11.440254 40 H 10.475299 9.253757 8.864629 9.767143 10.931537 41 H 10.294467 8.991462 8.394647 9.222760 10.498534 6 7 8 9 10 6 C 0.000000 7 C 3.819754 0.000000 8 O 4.160464 1.425608 0.000000 9 C 5.281275 2.344442 1.426207 0.000000 10 C 5.296918 2.426468 2.339009 1.520335 0.000000 11 C 4.889728 1.573861 2.393371 2.364572 1.550674 12 C 4.927175 2.591446 3.636235 3.665257 2.470536 13 O 4.131380 2.708495 4.119877 4.903024 4.342510 14 H 2.151406 2.749948 2.386788 3.455321 3.906960 15 H 3.400183 4.633263 5.795531 6.796638 6.282725 16 H 2.148781 5.379417 6.066711 7.173308 6.930366 17 H 6.352119 3.380008 3.296855 2.196239 1.087072 18 H 4.847399 2.843546 2.740681 2.160592 1.089700 19 H 5.506693 3.220756 2.045194 1.088288 2.192828 20 H 5.803935 2.167391 2.896961 2.716551 2.152818 21 H 1.081172 4.691561 4.781890 5.858035 5.992493 22 H 6.185180 2.865039 2.078989 1.094806 2.165541 23 H 4.192545 2.828760 3.811395 4.010675 2.866765 24 C 6.159054 3.844509 4.904708 4.760801 3.455979 25 C 6.533385 4.961328 6.047688 5.956617 4.569639 26 C 7.310273 4.439146 5.415532 5.102561 3.936101 27 C 7.851916 6.200348 7.292259 7.109068 5.700377 28 H 5.926992 5.012184 6.072652 6.104548 4.743590 29 C 8.511960 5.791101 6.779605 6.415413 5.213519 30 H 7.378930 4.083063 4.932643 4.560344 3.625421 31 C 8.760038 6.560494 7.619619 7.318274 5.981257 32 H 8.346150 7.085786 8.184141 8.033725 6.598900 33 H 9.389601 6.422706 7.341778 6.905682 5.823998 34 H 4.634075 3.689998 5.097921 5.822106 5.116647 35 Cl 6.068054 5.609417 7.010402 7.625691 6.723876 36 H 4.403631 1.093538 2.061197 2.993807 3.242375 37 O 10.000870 7.871420 8.931883 8.596956 7.255968 38 C 11.077489 8.603586 9.614124 9.201294 7.958238 39 H 11.956907 9.627836 10.655755 10.245021 8.969962 40 H 11.258109 8.562555 9.446516 8.885159 7.664990 41 H 10.988815 8.409823 9.473978 9.161420 8.024384 11 12 13 14 15 11 C 0.000000 12 C 1.462585 0.000000 13 O 2.915141 2.510709 0.000000 14 H 3.928275 4.537590 4.467863 0.000000 15 H 5.166209 4.517448 2.667663 4.945813 0.000000 16 H 6.249704 5.867095 4.548403 4.287449 2.483246 17 H 2.198432 2.897580 5.053012 4.978142 7.124645 18 H 2.188954 2.614299 4.535178 3.601370 6.071973 19 H 3.338716 4.503087 5.804526 3.511092 7.458896 20 H 1.086404 2.113670 3.285479 4.786612 5.806298 21 H 5.783039 5.876086 5.212349 2.480342 4.296532 22 H 2.762645 4.168623 5.333025 4.365128 7.470958 23 H 2.165027 1.083445 2.568523 4.105667 3.930013 24 C 2.551536 1.382877 3.159102 5.917022 5.144780 25 C 3.813057 2.416781 3.781098 6.662281 5.117723 26 C 3.058652 2.469717 3.942783 6.852963 6.231155 27 C 4.972174 3.669999 4.865935 8.017980 6.136590 28 H 4.077981 2.621879 3.769135 6.293070 4.570953 29 C 4.422379 3.708561 4.987364 8.181083 7.088972 30 H 2.761481 2.729172 4.072272 6.668794 6.590682 31 C 5.227117 4.180508 5.386268 8.705857 7.053606 32 H 5.923362 4.552653 5.591250 8.704450 6.466883 33 H 5.075556 4.586274 5.756633 8.939716 7.979277 34 H 3.707609 2.971362 1.003940 5.286399 2.355295 35 Cl 5.384434 4.324547 2.962731 7.056186 3.013764 36 H 2.151026 3.152352 2.648095 3.498602 4.786301 37 O 6.538632 5.497991 6.582992 10.016245 8.101608 38 C 7.250292 6.414740 7.456185 10.940786 9.197988 39 H 8.279960 7.377746 8.366503 11.910841 9.945302 40 H 7.127407 6.431140 7.752868 10.920642 9.671115 41 H 7.159052 6.417809 7.157268 10.865837 8.982406 16 17 18 19 20 16 H 0.000000 17 H 7.915389 0.000000 18 H 6.457858 1.772863 0.000000 19 H 7.517650 2.730592 2.437334 0.000000 20 H 7.108799 2.409928 3.051616 3.777883 0.000000 21 H 2.479261 7.045561 5.452122 5.901742 6.720047 22 H 8.037281 2.445268 3.056559 1.777954 2.671337 23 H 5.031115 3.465285 2.595702 4.684818 3.054249 24 C 6.820199 3.491790 3.670035 5.618285 2.720657 25 C 6.826482 4.601669 4.507949 6.715465 4.129049 26 C 8.048922 3.688757 4.453069 6.033950 2.686775 27 C 7.991557 5.551310 5.708816 7.883542 5.092575 28 H 6.071710 4.942804 4.451167 6.767966 4.629519 29 C 9.059148 4.830521 5.675146 7.318644 4.011693 30 H 8.324668 3.344100 4.372068 5.540467 2.049269 31 C 9.041975 5.657490 6.219306 8.161068 5.052260 32 H 8.267882 6.471207 6.486893 8.758178 6.123825 33 H 9.995505 5.337124 6.410417 7.822746 4.471935 34 H 4.608426 5.743159 5.232382 6.714326 4.036858 35 Cl 5.428487 7.199202 6.745906 8.504548 5.643006 36 H 5.783628 4.044257 3.843002 3.942062 2.243127 37 O 10.152025 6.861401 7.484606 9.427829 6.313896 38 C 11.324504 7.455002 8.337151 10.063021 6.828123 39 H 12.087985 8.458822 9.296736 11.089118 7.893317 40 H 11.696202 7.036267 8.089500 9.699666 6.651635 41 H 11.214677 7.592615 8.499508 10.091166 6.636010 21 22 23 24 25 21 H 0.000000 22 H 6.798000 0.000000 23 H 5.101486 4.728028 0.000000 24 C 7.127818 5.081348 2.101127 0.000000 25 C 7.464181 6.394579 2.562561 1.427475 0.000000 26 C 8.299500 5.121962 3.415000 1.422993 2.444033 27 C 8.786375 7.436453 3.922287 2.429651 1.361765 28 H 6.799214 6.702619 2.296631 2.164524 1.080295 29 C 9.509999 6.378450 4.530821 2.429721 2.803033 30 H 8.357627 4.386165 3.796645 2.172391 3.427348 31 C 9.736838 7.440909 4.736556 2.798473 2.397629 32 H 9.238436 8.425544 4.617364 3.420687 2.137743 33 H 10.395945 6.705284 5.489246 3.405934 3.880471 34 H 5.701115 6.257156 2.931563 3.266185 3.541939 35 Cl 7.064088 8.055126 4.204338 4.072005 3.696578 36 H 5.306724 3.163851 3.572354 4.191928 5.379545 37 O 10.974600 8.676545 6.013187 4.117318 3.563901 38 C 12.076290 9.116471 7.081446 5.048766 4.790531 39 H 12.947748 10.181873 7.976578 5.998647 5.573859 40 H 12.234997 8.733935 7.167828 5.111581 5.035629 41 H 12.021800 9.008670 7.152959 5.101339 5.015951 26 27 28 29 30 26 C 0.000000 27 C 2.802727 0.000000 28 H 3.419746 2.121273 0.000000 29 C 1.366011 2.453367 3.883064 0.000000 30 H 1.079111 3.881834 4.318712 2.111196 0.000000 31 C 2.401403 1.411671 3.382806 1.414218 3.377864 32 H 3.881702 1.079727 2.473644 3.419617 4.960747 33 H 2.120612 3.431108 4.960497 1.077523 2.426288 34 H 4.078407 4.477973 3.480581 4.906821 4.413968 35 Cl 4.793347 4.141517 3.583089 5.136267 5.420364 36 H 4.535724 6.514915 5.557370 5.833937 4.040633 37 O 3.631683 2.314384 4.433650 2.413179 4.516216 38 C 4.199754 3.660502 5.745051 2.834993 4.843803 39 H 5.244094 4.327459 6.448115 3.886701 5.922146 40 H 4.131246 4.035897 6.031145 2.823007 4.643903 41 H 4.130691 4.022460 6.003019 2.826787 4.646369 31 32 33 34 35 31 C 0.000000 32 H 2.148366 0.000000 33 H 2.170560 4.308371 0.000000 34 H 5.082375 5.078189 5.716500 0.000000 35 Cl 4.842924 4.387453 5.948082 1.962305 0.000000 36 H 6.716442 7.440553 6.345606 3.634287 5.567160 37 O 1.321083 2.512523 2.702420 6.182267 5.633395 38 C 2.395265 3.951869 2.534750 7.120754 6.655808 39 H 3.240162 4.373964 3.614580 7.954965 7.286018 40 H 2.721556 4.453652 2.331233 7.546945 7.326012 41 H 2.717743 4.435105 2.345853 6.817141 6.368864 36 37 38 39 40 36 H 0.000000 37 O 7.988380 0.000000 38 C 8.598454 1.439594 0.000000 39 H 9.635535 2.017034 1.083796 0.000000 40 H 8.594705 2.085471 1.088358 1.780303 0.000000 41 H 8.269814 2.084253 1.088477 1.780479 1.789424 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3920752 0.1592165 0.1221136 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1902.4759537601 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1902.3847843461 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53977 LenP2D= 109363. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.04D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000269 -0.000883 -0.002528 Rot= 1.000000 0.000405 0.000053 -0.000085 Ang= 0.05 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26838243. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2961. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2218 269. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 2989. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 2604 2129. Error on total polarization charges = 0.01951 SCF Done: E(RB3LYP) = -1383.68677628 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.62328493D+02 **** Warning!!: The smallest alpha delta epsilon is 0.98334422D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41736 -19.20646 -19.15129 -19.14246 -10.29272 Alpha occ. eigenvalues -- -10.25801 -10.24704 -10.24123 -10.23727 -10.22806 Alpha occ. eigenvalues -- -10.22492 -10.22084 -10.21900 -10.21317 -10.20982 Alpha occ. eigenvalues -- -10.20389 -10.19556 -10.18387 -10.17848 -10.17731 Alpha occ. eigenvalues -- -10.17337 -10.17137 -9.35016 -7.10649 -7.10576 Alpha occ. eigenvalues -- -7.10571 -1.11896 -1.05982 -1.05480 -0.90494 Alpha occ. eigenvalues -- -0.86175 -0.85139 -0.80222 -0.79633 -0.78861 Alpha occ. eigenvalues -- -0.75312 -0.74397 -0.72924 -0.70956 -0.69005 Alpha occ. eigenvalues -- -0.65676 -0.63927 -0.62888 -0.61101 -0.60831 Alpha occ. eigenvalues -- -0.57787 -0.57010 -0.54666 -0.54462 -0.52745 Alpha occ. eigenvalues -- -0.51031 -0.50303 -0.49758 -0.49248 -0.47908 Alpha occ. eigenvalues -- -0.47406 -0.46631 -0.45619 -0.44631 -0.44332 Alpha occ. eigenvalues -- -0.43500 -0.43290 -0.42365 -0.42061 -0.41500 Alpha occ. eigenvalues -- -0.40316 -0.39482 -0.38734 -0.37937 -0.37277 Alpha occ. eigenvalues -- -0.36790 -0.36225 -0.35716 -0.34692 -0.34245 Alpha occ. eigenvalues -- -0.33753 -0.30127 -0.28249 -0.27597 -0.25920 Alpha occ. eigenvalues -- -0.25587 -0.25033 -0.24935 -0.23167 Alpha virt. eigenvalues -- -0.13334 -0.04279 -0.01870 -0.00744 -0.00239 Alpha virt. eigenvalues -- 0.03085 0.04155 0.04500 0.05117 0.05764 Alpha virt. eigenvalues -- 0.06428 0.07248 0.07515 0.08633 0.08901 Alpha virt. eigenvalues -- 0.09215 0.09633 0.09787 0.10465 0.10986 Alpha virt. eigenvalues -- 0.11420 0.11820 0.12114 0.12324 0.12867 Alpha virt. eigenvalues -- 0.13555 0.13895 0.14372 0.14467 0.15286 Alpha virt. eigenvalues -- 0.15957 0.16586 0.17243 0.17772 0.18320 Alpha virt. eigenvalues -- 0.18871 0.19558 0.19674 0.19944 0.20419 Alpha virt. eigenvalues -- 0.21195 0.21358 0.21738 0.21922 0.22517 Alpha virt. eigenvalues -- 0.23003 0.23034 0.23834 0.24211 0.24636 Alpha virt. eigenvalues -- 0.25006 0.25403 0.25754 0.26976 0.27347 Alpha virt. eigenvalues -- 0.27776 0.27999 0.28747 0.29034 0.29901 Alpha virt. eigenvalues -- 0.30076 0.30988 0.31156 0.31884 0.32092 Alpha virt. eigenvalues -- 0.32493 0.33311 0.33503 0.33538 0.33906 Alpha virt. eigenvalues -- 0.34704 0.35263 0.35364 0.35880 0.36250 Alpha virt. eigenvalues -- 0.36930 0.37258 0.37302 0.37612 0.37960 Alpha virt. eigenvalues -- 0.38565 0.38808 0.39248 0.39488 0.39868 Alpha virt. eigenvalues -- 0.40262 0.40772 0.40958 0.41300 0.41786 Alpha virt. eigenvalues -- 0.42296 0.42355 0.42810 0.42965 0.43352 Alpha virt. eigenvalues -- 0.43502 0.44044 0.44267 0.44408 0.44913 Alpha virt. eigenvalues -- 0.45422 0.45864 0.45887 0.46393 0.46769 Alpha virt. eigenvalues -- 0.46842 0.47670 0.48488 0.48820 0.48907 Alpha virt. eigenvalues -- 0.49646 0.49907 0.50263 0.50485 0.50785 Alpha virt. eigenvalues -- 0.51561 0.52140 0.52200 0.53214 0.53547 Alpha virt. eigenvalues -- 0.54253 0.54691 0.56013 0.57209 0.57985 Alpha virt. eigenvalues -- 0.58385 0.59003 0.59318 0.59903 0.60624 Alpha virt. eigenvalues -- 0.60906 0.61340 0.61497 0.62135 0.63141 Alpha virt. eigenvalues -- 0.63361 0.63813 0.64702 0.65563 0.66122 Alpha virt. eigenvalues -- 0.66544 0.66725 0.67068 0.67546 0.68100 Alpha virt. eigenvalues -- 0.68213 0.68898 0.69632 0.70591 0.71426 Alpha virt. eigenvalues -- 0.71636 0.72178 0.72307 0.73538 0.74050 Alpha virt. eigenvalues -- 0.74455 0.75707 0.75915 0.76441 0.76761 Alpha virt. eigenvalues -- 0.77571 0.78535 0.78726 0.79064 0.79701 Alpha virt. eigenvalues -- 0.80568 0.81230 0.81939 0.82209 0.82841 Alpha virt. eigenvalues -- 0.83488 0.84048 0.84918 0.85103 0.86212 Alpha virt. eigenvalues -- 0.86356 0.87334 0.87996 0.88770 0.89032 Alpha virt. eigenvalues -- 0.89791 0.90952 0.91215 0.91772 0.92469 Alpha virt. eigenvalues -- 0.92996 0.93689 0.93981 0.94688 0.94834 Alpha virt. eigenvalues -- 0.95657 0.96446 0.96511 0.97254 0.97312 Alpha virt. eigenvalues -- 0.98003 0.98489 0.99181 0.99576 1.00474 Alpha virt. eigenvalues -- 1.00760 1.01600 1.02037 1.02280 1.02821 Alpha virt. eigenvalues -- 1.04299 1.04650 1.05109 1.05285 1.05890 Alpha virt. eigenvalues -- 1.06313 1.07054 1.07655 1.08280 1.09077 Alpha virt. eigenvalues -- 1.10290 1.10665 1.11373 1.11976 1.13357 Alpha virt. eigenvalues -- 1.13595 1.14149 1.14845 1.15311 1.16343 Alpha virt. eigenvalues -- 1.17169 1.17779 1.18234 1.18509 1.19398 Alpha virt. eigenvalues -- 1.20307 1.20648 1.21269 1.21778 1.22030 Alpha virt. eigenvalues -- 1.23054 1.23702 1.24138 1.24335 1.24870 Alpha virt. eigenvalues -- 1.26459 1.26714 1.26882 1.28496 1.29269 Alpha virt. eigenvalues -- 1.29948 1.30185 1.30689 1.31520 1.31859 Alpha virt. eigenvalues -- 1.32110 1.32673 1.33228 1.33952 1.34479 Alpha virt. eigenvalues -- 1.34720 1.35457 1.35875 1.36601 1.37489 Alpha virt. eigenvalues -- 1.37822 1.38019 1.38655 1.39057 1.39561 Alpha virt. eigenvalues -- 1.39776 1.40519 1.41323 1.41932 1.42343 Alpha virt. eigenvalues -- 1.43091 1.43542 1.44992 1.45577 1.46145 Alpha virt. eigenvalues -- 1.46201 1.47395 1.47755 1.48468 1.48619 Alpha virt. eigenvalues -- 1.49216 1.49865 1.50285 1.51076 1.51979 Alpha virt. eigenvalues -- 1.52597 1.53245 1.53579 1.54508 1.54874 Alpha virt. eigenvalues -- 1.55608 1.55896 1.57181 1.57848 1.58310 Alpha virt. eigenvalues -- 1.58740 1.59582 1.59724 1.61641 1.62164 Alpha virt. eigenvalues -- 1.62324 1.63944 1.64369 1.65454 1.65599 Alpha virt. eigenvalues -- 1.66491 1.66813 1.66866 1.68152 1.68536 Alpha virt. eigenvalues -- 1.69977 1.70864 1.72927 1.73021 1.73493 Alpha virt. eigenvalues -- 1.74970 1.75592 1.76505 1.77739 1.78384 Alpha virt. eigenvalues -- 1.79434 1.81099 1.81322 1.82253 1.83547 Alpha virt. eigenvalues -- 1.84053 1.84324 1.84871 1.86204 1.87032 Alpha virt. eigenvalues -- 1.88125 1.88153 1.89485 1.90146 1.90398 Alpha virt. eigenvalues -- 1.90975 1.91475 1.92573 1.94180 1.94723 Alpha virt. eigenvalues -- 1.95679 1.97142 1.97399 1.97871 1.99323 Alpha virt. eigenvalues -- 1.99688 2.00340 2.02620 2.03197 2.03960 Alpha virt. eigenvalues -- 2.04540 2.05846 2.06470 2.06743 2.07619 Alpha virt. eigenvalues -- 2.09965 2.10769 2.12158 2.13028 2.13672 Alpha virt. eigenvalues -- 2.14556 2.15042 2.16371 2.16617 2.16835 Alpha virt. eigenvalues -- 2.17405 2.17934 2.18539 2.18585 2.19265 Alpha virt. eigenvalues -- 2.19894 2.20657 2.21825 2.23589 2.24142 Alpha virt. eigenvalues -- 2.25130 2.25893 2.26133 2.27476 2.28268 Alpha virt. eigenvalues -- 2.28851 2.30114 2.30523 2.32023 2.32786 Alpha virt. eigenvalues -- 2.33841 2.34424 2.34802 2.36810 2.37082 Alpha virt. eigenvalues -- 2.37834 2.39195 2.40430 2.40983 2.41583 Alpha virt. eigenvalues -- 2.43000 2.45213 2.46084 2.48219 2.49094 Alpha virt. eigenvalues -- 2.49997 2.50952 2.52318 2.53644 2.54423 Alpha virt. eigenvalues -- 2.54878 2.56401 2.57659 2.58718 2.59174 Alpha virt. eigenvalues -- 2.60244 2.62397 2.63504 2.64049 2.65102 Alpha virt. eigenvalues -- 2.65644 2.66493 2.66806 2.67667 2.68431 Alpha virt. eigenvalues -- 2.69106 2.70286 2.70713 2.71675 2.72014 Alpha virt. eigenvalues -- 2.72759 2.73736 2.74029 2.74949 2.75323 Alpha virt. eigenvalues -- 2.75751 2.76355 2.76438 2.76809 2.78016 Alpha virt. eigenvalues -- 2.78422 2.78830 2.80337 2.80501 2.81813 Alpha virt. eigenvalues -- 2.82570 2.82924 2.83138 2.83550 2.84296 Alpha virt. eigenvalues -- 2.85294 2.85556 2.85984 2.86432 2.86624 Alpha virt. eigenvalues -- 2.87804 2.88315 2.89266 2.90215 2.90537 Alpha virt. eigenvalues -- 2.91622 2.92167 2.92558 2.93279 2.93715 Alpha virt. eigenvalues -- 2.95542 2.95892 2.96157 2.96629 2.97664 Alpha virt. eigenvalues -- 2.97936 2.98406 2.99496 2.99795 3.00829 Alpha virt. eigenvalues -- 3.00892 3.01486 3.02290 3.02460 3.02925 Alpha virt. eigenvalues -- 3.03188 3.03719 3.03817 3.04511 3.05297 Alpha virt. eigenvalues -- 3.05887 3.06532 3.07060 3.07308 3.07856 Alpha virt. eigenvalues -- 3.08121 3.09151 3.10061 3.10793 3.11797 Alpha virt. eigenvalues -- 3.12258 3.12954 3.13209 3.13387 3.13908 Alpha virt. eigenvalues -- 3.14529 3.14976 3.15824 3.16318 3.16851 Alpha virt. eigenvalues -- 3.17593 3.18150 3.18319 3.19531 3.20097 Alpha virt. eigenvalues -- 3.20713 3.21443 3.21640 3.22043 3.22430 Alpha virt. eigenvalues -- 3.23894 3.24169 3.25078 3.25667 3.26900 Alpha virt. eigenvalues -- 3.27003 3.27038 3.27398 3.28205 3.28626 Alpha virt. eigenvalues -- 3.29246 3.30157 3.30542 3.30811 3.31678 Alpha virt. eigenvalues -- 3.32263 3.33508 3.33840 3.34404 3.34650 Alpha virt. eigenvalues -- 3.35337 3.36230 3.36816 3.37562 3.38194 Alpha virt. eigenvalues -- 3.39102 3.39425 3.39744 3.40369 3.41686 Alpha virt. eigenvalues -- 3.42343 3.42583 3.43940 3.44454 3.44928 Alpha virt. eigenvalues -- 3.45036 3.45732 3.46254 3.46461 3.47213 Alpha virt. eigenvalues -- 3.48138 3.48947 3.49616 3.49794 3.50064 Alpha virt. eigenvalues -- 3.51090 3.51323 3.51884 3.52844 3.53233 Alpha virt. eigenvalues -- 3.53986 3.54811 3.55731 3.55760 3.57458 Alpha virt. eigenvalues -- 3.57877 3.58807 3.59262 3.60241 3.60645 Alpha virt. eigenvalues -- 3.61923 3.62098 3.62763 3.63345 3.64599 Alpha virt. eigenvalues -- 3.64817 3.66136 3.66941 3.67397 3.67750 Alpha virt. eigenvalues -- 3.69333 3.69835 3.70153 3.70770 3.71943 Alpha virt. eigenvalues -- 3.72234 3.73277 3.73712 3.74255 3.74948 Alpha virt. eigenvalues -- 3.76024 3.76312 3.77203 3.77595 3.78749 Alpha virt. eigenvalues -- 3.79115 3.80142 3.80275 3.80668 3.80972 Alpha virt. eigenvalues -- 3.81354 3.83001 3.83418 3.84429 3.84543 Alpha virt. eigenvalues -- 3.85121 3.85818 3.85954 3.87218 3.87792 Alpha virt. eigenvalues -- 3.87914 3.88420 3.89233 3.89300 3.90731 Alpha virt. eigenvalues -- 3.91323 3.91737 3.92572 3.93355 3.94701 Alpha virt. eigenvalues -- 3.94961 3.96037 3.96369 3.97424 3.97902 Alpha virt. eigenvalues -- 3.98489 3.98747 3.99677 4.01149 4.02518 Alpha virt. eigenvalues -- 4.02935 4.03795 4.04178 4.04750 4.05426 Alpha virt. eigenvalues -- 4.06084 4.06930 4.07531 4.08273 4.09227 Alpha virt. eigenvalues -- 4.09627 4.10225 4.10358 4.11637 4.12022 Alpha virt. eigenvalues -- 4.12712 4.13701 4.15250 4.15543 4.15894 Alpha virt. eigenvalues -- 4.16728 4.17151 4.18727 4.19609 4.19878 Alpha virt. eigenvalues -- 4.20433 4.21195 4.21336 4.22351 4.23058 Alpha virt. eigenvalues -- 4.23603 4.23715 4.24187 4.24742 4.25464 Alpha virt. eigenvalues -- 4.26062 4.26962 4.27158 4.28030 4.28671 Alpha virt. eigenvalues -- 4.29047 4.30250 4.30873 4.31244 4.32727 Alpha virt. eigenvalues -- 4.33346 4.34479 4.34949 4.35954 4.36747 Alpha virt. eigenvalues -- 4.37768 4.38016 4.38782 4.40842 4.41710 Alpha virt. eigenvalues -- 4.42757 4.43777 4.44745 4.45302 4.47453 Alpha virt. eigenvalues -- 4.48974 4.49883 4.50231 4.50742 4.51356 Alpha virt. eigenvalues -- 4.52221 4.52436 4.53258 4.53723 4.55381 Alpha virt. eigenvalues -- 4.56911 4.57076 4.59409 4.59914 4.61838 Alpha virt. eigenvalues -- 4.62315 4.63585 4.64991 4.65640 4.66685 Alpha virt. eigenvalues -- 4.68203 4.68427 4.68875 4.70582 4.70901 Alpha virt. eigenvalues -- 4.71130 4.71442 4.72142 4.72887 4.73431 Alpha virt. eigenvalues -- 4.74230 4.75777 4.76666 4.77113 4.77972 Alpha virt. eigenvalues -- 4.80246 4.80860 4.81598 4.82570 4.84933 Alpha virt. eigenvalues -- 4.86680 4.87351 4.88567 4.90303 4.90607 Alpha virt. eigenvalues -- 4.91606 4.93370 4.94330 4.95618 4.95869 Alpha virt. eigenvalues -- 4.95961 4.97320 4.98008 4.99718 5.00226 Alpha virt. eigenvalues -- 5.01570 5.02384 5.02984 5.04714 5.05216 Alpha virt. eigenvalues -- 5.07559 5.11031 5.11484 5.12576 5.13015 Alpha virt. eigenvalues -- 5.14169 5.14476 5.16664 5.17683 5.18619 Alpha virt. eigenvalues -- 5.19631 5.20610 5.22608 5.23310 5.24938 Alpha virt. eigenvalues -- 5.25723 5.26464 5.27065 5.29367 5.30311 Alpha virt. eigenvalues -- 5.30886 5.31456 5.32509 5.33478 5.34803 Alpha virt. eigenvalues -- 5.35911 5.36956 5.38143 5.38326 5.40450 Alpha virt. eigenvalues -- 5.42132 5.42995 5.44574 5.45861 5.47799 Alpha virt. eigenvalues -- 5.50393 5.51534 5.52780 5.53599 5.54325 Alpha virt. eigenvalues -- 5.54966 5.56157 5.57674 5.59309 5.60836 Alpha virt. eigenvalues -- 5.62183 5.63598 5.64530 5.67043 5.68259 Alpha virt. eigenvalues -- 5.69604 5.70424 5.73369 5.75512 5.75987 Alpha virt. eigenvalues -- 5.78982 5.80908 5.84671 5.87004 5.89046 Alpha virt. eigenvalues -- 5.92668 5.94140 5.97436 6.01703 6.05247 Alpha virt. eigenvalues -- 6.05862 6.09509 6.10194 6.20166 6.23621 Alpha virt. eigenvalues -- 6.25647 6.31573 6.34787 6.41453 6.43203 Alpha virt. eigenvalues -- 6.49449 6.58481 6.66639 6.69435 6.78776 Alpha virt. eigenvalues -- 6.81782 6.84372 6.85410 6.89120 6.90702 Alpha virt. eigenvalues -- 6.91181 6.93446 7.09944 7.16522 7.28481 Alpha virt. eigenvalues -- 7.29833 7.42105 7.47250 7.48564 7.57901 Alpha virt. eigenvalues -- 8.13245 8.13309 8.16953 8.19614 8.27308 Alpha virt. eigenvalues -- 10.78288 10.82311 10.97485 22.63918 22.79955 Alpha virt. eigenvalues -- 22.99898 23.06400 23.11302 23.13581 23.15172 Alpha virt. eigenvalues -- 23.20709 23.22479 23.25769 23.27983 23.29812 Alpha virt. eigenvalues -- 23.34974 23.40992 23.50050 23.55568 24.02143 Alpha virt. eigenvalues -- 24.05888 24.83486 44.24874 44.31411 44.44385 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.351860 0.034254 0.246560 -0.271725 0.144053 0.300399 2 C 0.034254 6.367182 -0.403904 0.336277 -0.288078 0.154996 3 C 0.246560 -0.403904 5.832777 -0.023739 0.296509 -0.274855 4 C -0.271725 0.336277 -0.023739 5.522766 0.118612 0.174566 5 C 0.144053 -0.288078 0.296509 0.118612 5.261484 0.275169 6 C 0.300399 0.154996 -0.274855 0.174566 0.275169 5.162511 7 C -0.073358 0.234837 -0.043514 -0.001118 -0.002308 0.004462 8 O 0.037098 -0.139093 0.005044 -0.000455 0.000531 0.001105 9 C -0.004959 0.012079 0.000715 0.000170 -0.000087 0.000111 10 C 0.000702 -0.010396 0.004124 -0.000413 0.000190 -0.000405 11 C 0.030597 0.038974 -0.084243 0.010680 -0.003190 0.002581 12 C -0.009008 -0.034278 -0.005787 -0.003549 0.001447 -0.000872 13 O 0.005290 -0.161907 0.371883 -0.078687 0.011645 -0.001986 14 H 0.436898 -0.065430 0.018263 -0.007730 0.013892 -0.037060 15 H -0.012991 0.043435 -0.113139 0.456045 -0.077412 0.024727 16 H 0.009284 -0.004237 0.011613 -0.037220 0.427280 -0.037770 17 H -0.000156 0.000162 -0.000012 -0.000008 0.000000 0.000005 18 H 0.002311 -0.003337 0.001115 -0.000112 0.000011 0.000105 19 H -0.001386 0.004196 -0.000118 0.000017 -0.000014 -0.000109 20 H -0.000499 0.006305 -0.000628 0.000093 -0.000013 0.000028 21 H -0.044858 0.012777 -0.004794 0.012236 -0.040449 0.434589 22 H 0.000977 -0.003161 0.000355 -0.000022 0.000006 0.000020 23 H -0.002628 0.008213 -0.003923 0.004897 -0.000924 0.000868 24 C 0.002244 -0.029790 0.023135 -0.004301 0.001406 -0.000817 25 C -0.000085 0.002374 -0.001411 0.000492 -0.000125 0.000058 26 C -0.000123 -0.002592 0.003980 0.000239 0.000001 -0.000006 27 C 0.000043 -0.000944 0.000292 -0.000313 0.000071 -0.000018 28 H -0.000127 0.000175 0.000061 0.001280 -0.000160 0.000043 29 C 0.000010 -0.000123 -0.000167 -0.000044 0.000003 -0.000001 30 H 0.000001 -0.000187 0.000216 0.000003 0.000000 -0.000000 31 C -0.000003 0.000069 0.000083 0.000027 -0.000003 0.000001 32 H 0.000000 -0.000003 -0.000000 -0.000003 0.000000 -0.000000 33 H 0.000000 0.000001 -0.000003 -0.000000 0.000000 -0.000000 34 H 0.001178 0.009613 -0.028274 -0.014180 0.004058 -0.000796 35 Cl -0.000544 0.000737 -0.005890 -0.005695 -0.005780 0.000624 36 H 0.005539 -0.073478 0.007123 0.000478 -0.000319 0.000712 37 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 40 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 41 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.073358 0.037098 -0.004959 0.000702 0.030597 -0.009008 2 C 0.234837 -0.139093 0.012079 -0.010396 0.038974 -0.034278 3 C -0.043514 0.005044 0.000715 0.004124 -0.084243 -0.005787 4 C -0.001118 -0.000455 0.000170 -0.000413 0.010680 -0.003549 5 C -0.002308 0.000531 -0.000087 0.000190 -0.003190 0.001447 6 C 0.004462 0.001105 0.000111 -0.000405 0.002581 -0.000872 7 C 4.841333 0.327271 -0.037345 -0.021079 0.226674 -0.015517 8 O 0.327271 8.043530 0.286284 -0.065298 -0.091369 0.021344 9 C -0.037345 0.286284 4.709406 0.293329 -0.073192 0.007990 10 C -0.021079 -0.065298 0.293329 4.989356 0.292747 -0.029838 11 C 0.226674 -0.091369 -0.073192 0.292747 5.246959 0.080440 12 C 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-0.027856 9 C -0.000001 0.000000 0.000000 -0.000026 0.000002 0.000911 10 C 0.000065 -0.000003 -0.000005 0.000035 0.000000 0.006617 11 C -0.000395 0.000023 0.000133 -0.001193 -0.000090 -0.032175 12 C -0.002172 -0.000549 -0.000641 0.002877 -0.014625 0.003049 13 O 0.000080 0.000000 -0.000002 0.316046 -0.054481 0.005300 14 H -0.000000 0.000000 0.000000 0.000041 -0.000002 0.001669 15 H 0.000016 -0.000003 -0.000000 0.000175 0.040861 0.000080 16 H -0.000000 0.000000 0.000000 -0.000019 -0.000181 0.000000 17 H -0.000010 0.000000 0.000002 0.000001 -0.000000 -0.000267 18 H 0.000017 -0.000001 -0.000001 0.000002 -0.000000 0.000562 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.001478 20 H -0.000019 -0.000000 0.000014 -0.000214 0.000000 -0.008438 21 H 0.000000 -0.000000 -0.000000 -0.000008 0.000002 0.000011 22 H 0.000002 -0.000000 -0.000001 0.000001 -0.000000 0.005144 23 H 0.000539 -0.000071 0.000001 -0.000251 -0.000717 0.000637 24 C -0.117420 0.012628 0.007751 -0.000217 0.024092 -0.000310 25 C 0.067547 -0.031960 0.000016 0.000143 -0.038825 0.000120 26 C 0.138236 -0.005987 -0.024281 0.000693 0.003797 0.000858 27 C 0.286986 0.436239 0.003252 0.000515 0.030938 -0.000020 28 H 0.012495 -0.006645 0.000026 -0.000656 0.007739 0.000003 29 C 0.181494 0.016366 0.432178 -0.000138 0.000592 0.000017 30 H 0.000928 0.000057 -0.002590 0.000104 0.000080 0.000239 31 C 4.896287 -0.067989 -0.037966 -0.000065 -0.006310 0.000009 32 H -0.067989 0.484754 -0.000016 0.000011 0.000813 -0.000000 33 H -0.037966 -0.000016 0.470348 -0.000002 0.000009 -0.000001 34 H -0.000065 0.000011 -0.000002 0.392684 0.089463 0.000204 35 Cl -0.006310 0.000813 0.000009 0.089463 17.754211 0.000008 36 H 0.000009 -0.000000 -0.000001 0.000204 0.000008 0.597611 37 O 0.404342 0.010483 -0.007745 -0.000000 -0.000017 0.000000 38 C -0.056293 -0.000435 0.003547 -0.000000 -0.000016 0.000000 39 H 0.003188 -0.000214 -0.000501 -0.000000 0.000000 0.000000 40 H -0.008503 0.000166 0.001578 0.000000 0.000000 0.000000 41 H -0.007159 0.000121 0.000970 -0.000000 -0.000000 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000001 -0.000000 -0.000001 0.000002 12 C 0.000091 0.000077 -0.000001 0.000007 -0.000009 13 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H 0.000000 0.000001 0.000000 -0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.001948 0.000845 -0.000074 0.000403 0.000101 25 C 0.001847 -0.000302 0.000106 -0.000456 -0.000023 26 C 0.013174 -0.005742 0.000503 -0.002562 -0.001398 27 C -0.050477 0.001814 -0.001070 0.002799 0.001283 28 H -0.000134 0.000022 0.000000 -0.000003 -0.000001 29 C -0.081635 -0.007337 -0.000928 0.004642 0.003545 30 H -0.000074 -0.000091 0.000002 -0.000029 0.000007 31 C 0.404342 -0.056293 0.003188 -0.008503 -0.007159 32 H 0.010483 -0.000435 -0.000214 0.000166 0.000121 33 H -0.007745 0.003547 -0.000501 0.001578 0.000970 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000017 -0.000016 0.000000 0.000000 -0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.813619 0.230814 -0.027208 -0.036646 -0.036316 38 C 0.230814 4.763936 0.404165 0.408931 0.410071 39 H -0.027208 0.404165 0.517415 -0.018867 -0.018542 40 H -0.036646 0.408931 -0.018867 0.540987 -0.031963 41 H -0.036316 0.410071 -0.018542 -0.031963 0.538488 Mulliken charges: 1 1 C -0.186845 2 C -0.045718 3 C 0.170552 4 C -0.189563 5 C -0.137506 6 C -0.182985 7 C 0.204843 8 O -0.362698 9 C 0.028180 10 C -0.181531 11 C 0.028362 12 C 0.103874 13 O -0.386377 14 H 0.145972 15 H 0.108288 16 H 0.148546 17 H 0.108347 18 H 0.102809 19 H 0.099265 20 H 0.084793 21 H 0.144649 22 H 0.086782 23 H 0.178534 24 C 0.002667 25 C -0.063981 26 C -0.150555 27 C -0.189280 28 H 0.144955 29 C -0.149828 30 H 0.160027 31 C 0.311950 32 H 0.152218 33 H 0.153927 34 H 0.232857 35 Cl -0.821873 36 H 0.110151 37 O -0.232166 38 C -0.154009 39 H 0.142026 40 H 0.139517 41 H 0.140824 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040873 2 C -0.045718 3 C 0.170552 4 C -0.081275 5 C 0.011040 6 C -0.038336 7 C 0.314994 8 O -0.362698 9 C 0.214227 10 C 0.029626 11 C 0.113155 12 C 0.282408 13 O -0.153520 24 C 0.002667 25 C 0.080974 26 C 0.009472 27 C -0.037062 29 C 0.004098 31 C 0.311950 35 Cl -0.821873 37 O -0.232166 38 C 0.268358 Electronic spatial extent (au): = 8741.0444 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.8124 Y= 16.4140 Z= 3.3119 Tot= 18.4776 Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.5082 YY= -174.3849 ZZ= -135.5725 XY= -14.5485 XZ= 10.8888 YZ= -14.3785 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 40.3137 YY= -39.5630 ZZ= -0.7506 XY= -14.5485 XZ= 10.8888 YZ= -14.3785 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -361.3093 YYY= 399.9267 ZZZ= 27.1122 XYY= 46.5992 XXY= 79.4256 XXZ= -3.7604 XZZ= -25.2318 YZZ= 71.0433 YYZ= 53.2284 XYZ= 18.4561 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6001.3255 YYYY= -3889.6664 ZZZZ= -595.6123 XXXY= -166.6135 XXXZ= 402.9062 YYYX= -182.7691 YYYZ= -149.8862 ZZZX= -27.5897 ZZZY= -18.8224 XXYY= -1847.2271 XXZZ= -1389.0764 YYZZ= -668.0238 XXYZ= -45.5929 YYXZ= 3.5357 ZZXY= 5.2104 N-N= 1.902384784346D+03 E-N=-7.050341752032D+03 KE= 1.378342453062D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 591.623 29.742 366.569 25.798 -32.440 286.148 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53977 LenP2D= 109363. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027483 0.000023675 0.000000913 2 6 -0.000007517 0.000002058 -0.000016908 3 6 0.000004203 -0.000011768 0.000003955 4 6 0.000008817 0.000017111 0.000034095 5 6 -0.000010948 0.000039079 0.000049272 6 6 -0.000024479 0.000055477 0.000033981 7 6 -0.000015603 -0.000004638 -0.000054868 8 8 -0.000135892 0.000047653 -0.000086231 9 6 0.000062781 -0.000009783 -0.000040651 10 6 0.000052004 -0.000041002 0.000026873 11 6 -0.000000015 0.000019450 -0.000004403 12 6 -0.000003974 -0.000001582 -0.000010114 13 8 0.000017135 -0.000036973 -0.000011594 14 1 -0.000037615 0.000035643 -0.000012185 15 1 0.000019493 0.000004778 0.000046193 16 1 -0.000007164 0.000059548 0.000076178 17 1 0.000117907 -0.000063528 0.000076290 18 1 0.000077185 -0.000060105 -0.000059281 19 1 0.000043827 -0.000082186 -0.000060882 20 1 0.000006410 0.000033484 0.000043135 21 1 -0.000037065 0.000070706 0.000048066 22 1 0.000023430 -0.000019639 0.000089538 23 1 -0.000008234 -0.000011375 -0.000031819 24 6 -0.000012114 0.000001465 -0.000011808 25 6 0.000003329 -0.000016960 -0.000034309 26 6 -0.000003686 0.000021167 0.000010475 27 6 -0.000007461 -0.000022568 -0.000036985 28 1 -0.000002114 -0.000031434 -0.000052992 29 6 -0.000015627 0.000016994 0.000010156 30 1 -0.000015975 0.000035065 0.000030088 31 6 0.000000400 -0.000002659 -0.000014856 32 1 0.000004719 -0.000035954 -0.000056068 33 1 -0.000010046 0.000032533 0.000028888 34 1 0.000016408 -0.000032792 -0.000009719 35 17 0.000020159 -0.000039510 0.000000197 36 1 -0.000054146 -0.000042507 -0.000000920 37 8 -0.000005563 -0.000002173 -0.000024419 38 6 -0.000006961 0.000014942 -0.000003040 39 1 -0.000003917 0.000001047 -0.000008698 40 1 -0.000012253 -0.000004825 0.000028526 41 1 -0.000012356 0.000042087 0.000005929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135892 RMS 0.000037457 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 40 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09991 NET REACTION COORDINATE UP TO THIS POINT = 4.39639 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.089598 -0.305131 0.361386 2 6 0 2.881836 -0.310115 -0.326553 3 6 0 2.205729 -1.525867 -0.496193 4 6 0 2.726448 -2.710287 0.019285 5 6 0 3.939655 -2.683799 0.696080 6 6 0 4.623156 -1.485074 0.870797 7 6 0 2.275201 0.927702 -0.933934 8 8 0 3.124635 2.053740 -0.726583 9 6 0 2.379702 3.158930 -0.218303 10 6 0 1.217687 2.537497 0.539958 11 6 0 0.858814 1.357746 -0.400092 12 6 0 0.087103 0.350880 0.327744 13 8 0 1.018114 -1.461204 -1.147030 14 1 0 4.609130 0.632509 0.490432 15 1 0 2.175973 -3.630998 -0.113048 16 1 0 4.348719 -3.605044 1.088946 17 1 0 0.376124 3.211359 0.679183 18 1 0 1.544765 2.170856 1.512600 19 1 0 3.039959 3.750290 0.413219 20 1 0 0.295070 1.753461 -1.240287 21 1 0 5.566221 -1.467760 1.399243 22 1 0 2.016504 3.784374 -1.040133 23 1 0 0.637180 -0.217659 1.067998 24 6 0 -1.281870 0.158422 0.300085 25 6 0 -1.858896 -0.778404 1.209685 26 6 0 -2.148774 0.836140 -0.602323 27 6 0 -3.201794 -1.002788 1.232210 28 1 0 -1.207975 -1.311765 1.887062 29 6 0 -3.494899 0.604203 -0.598461 30 1 0 -1.742388 1.541573 -1.310625 31 6 0 -4.039114 -0.319459 0.323961 32 1 0 -3.649731 -1.706477 1.917761 33 1 0 -4.132229 1.122521 -1.295751 34 1 0 0.461103 -2.283971 -1.003891 35 17 0 -0.781873 -3.768157 -0.680282 36 1 0 2.157679 0.761489 -2.008230 37 8 0 -5.325572 -0.609433 0.401051 38 6 0 -6.265749 0.013120 -0.493955 39 1 0 -7.231784 -0.396772 -0.223087 40 1 0 -6.265028 1.092442 -0.354062 41 1 0 -6.028430 -0.239089 -1.525863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389955 0.000000 3 C 2.403041 1.401410 0.000000 4 C 2.785676 2.429933 1.392738 0.000000 5 C 2.406775 2.792693 2.401837 1.389469 0.000000 6 C 1.391563 2.417927 2.777459 2.413239 1.390914 7 C 2.547503 1.506357 2.493280 3.787773 4.297708 8 O 2.771119 2.409727 3.702844 4.838474 5.013233 9 C 3.906341 3.506869 4.696255 5.884249 6.116128 10 C 4.044786 3.410150 4.308220 5.485134 5.890281 11 C 3.712543 2.622935 3.184123 4.495868 5.198774 12 C 4.056039 2.945429 2.947817 4.053645 4.918038 13 O 3.611903 2.339155 1.355802 2.416382 3.664313 14 H 1.079692 2.130622 3.377626 3.865328 3.389453 15 H 3.866321 3.401777 2.139921 1.080853 2.159270 16 H 3.389087 3.874524 3.380540 2.139282 1.081836 17 H 5.124118 4.437441 5.212511 6.405106 6.888536 18 H 3.732557 3.365333 4.258860 5.239459 5.474475 19 H 4.189375 4.130273 5.418561 6.480164 6.502842 20 H 4.604520 3.432873 3.867594 5.236714 6.059851 21 H 2.146921 3.394766 3.858622 3.393003 2.149164 22 H 4.794374 4.245331 5.341379 6.618686 6.967797 23 H 3.525074 2.644202 2.572634 3.417314 4.138418 24 C 5.391782 4.236584 3.954014 4.937099 5.958133 25 C 6.027286 5.005383 4.471006 5.116112 6.125153 26 C 6.414711 5.166912 4.955000 6.060637 7.151557 27 C 7.376277 6.318235 5.701078 6.287352 7.356189 28 H 5.604042 4.757095 4.168827 4.574291 5.458847 29 C 7.698883 6.447686 6.086445 7.076200 8.231608 30 H 6.341766 5.077459 5.065581 6.310109 7.359772 31 C 8.128811 6.951461 6.412966 7.182041 8.330025 32 H 8.017686 7.046144 6.336103 6.728113 7.748964 33 H 8.507805 7.224189 6.915415 7.966254 9.143893 34 H 4.352674 3.196066 1.968806 2.521988 3.892311 35 Cl 6.067030 5.050341 3.739989 3.730523 5.036172 36 H 3.238066 2.121503 2.742364 4.060486 4.728503 37 O 9.420170 8.245032 7.639724 8.330328 9.499182 38 C 10.395485 9.154825 8.610135 9.409568 10.622609 39 H 11.336829 10.114520 9.508737 10.226313 11.440122 40 H 10.472983 9.253812 8.867325 9.769687 10.931530 41 H 10.292743 8.990897 8.397463 9.227252 10.501254 6 7 8 9 10 6 C 0.000000 7 C 3.819874 0.000000 8 O 4.161777 1.425655 0.000000 9 C 5.271242 2.345512 1.426435 0.000000 10 C 5.280885 2.425310 2.339785 1.520334 0.000000 11 C 4.885392 1.573556 2.392687 2.364405 1.550579 12 C 4.923556 2.590817 3.638398 3.665968 2.470738 13 O 4.131407 2.707869 4.119349 4.905313 4.344579 14 H 2.151519 2.750124 2.388461 3.443175 3.890156 15 H 3.400242 4.633082 5.795915 6.793799 6.276548 16 H 2.148762 5.379341 6.067649 7.165003 6.916325 17 H 6.334862 3.379900 3.297055 2.196031 1.087062 18 H 4.822263 2.839806 2.742927 2.160887 1.089697 19 H 5.488617 3.219732 2.045629 1.088331 2.192625 20 H 5.803198 2.167175 2.891452 2.713942 2.152952 21 H 1.081169 4.691777 4.783455 5.846077 5.974128 22 H 6.181696 2.870326 2.078788 1.094760 2.165525 23 H 4.187270 2.828904 3.816701 4.011522 2.864734 24 C 6.155982 3.842831 4.905462 4.762235 3.459093 25 C 6.529258 4.959502 6.050268 5.958813 4.572646 26 C 7.308703 4.437330 5.413578 5.103912 3.941127 27 C 7.848125 6.198100 7.294034 7.111749 5.704791 28 H 5.921564 5.010564 6.076946 6.106644 4.745034 29 C 8.510382 5.788890 6.777595 6.417327 5.219395 30 H 7.378302 4.081636 4.928623 4.560771 3.630229 31 C 8.757431 6.558070 7.619384 7.320822 5.986886 32 H 8.341811 7.083494 8.186807 8.036729 6.603136 33 H 9.388837 6.420594 7.338474 6.907468 5.830402 34 H 4.634153 3.689267 5.097748 5.824375 5.118832 35 Cl 6.068991 5.609023 7.011236 7.628468 6.726700 36 H 4.406180 1.093412 2.060956 3.000143 3.245158 37 O 9.998229 7.868718 8.931408 8.599733 7.262004 38 C 11.075892 8.601039 9.612365 9.204126 7.965128 39 H 11.954939 9.625087 10.654291 10.248107 8.976955 40 H 11.255950 8.561478 9.446091 8.889329 7.673231 41 H 10.988755 8.406073 9.469662 9.162583 8.030147 11 12 13 14 15 11 C 0.000000 12 C 1.462553 0.000000 13 O 2.920577 2.515033 0.000000 14 H 3.922228 4.533708 4.467697 0.000000 15 H 5.167675 4.518078 2.667913 4.945901 0.000000 16 H 6.247076 5.864310 4.548469 4.287527 2.483202 17 H 2.198569 2.896443 5.057672 4.960286 7.119335 18 H 2.188623 2.615526 4.532423 3.577942 6.058273 19 H 3.338133 4.503626 5.803611 3.491248 7.450291 20 H 1.086427 2.114050 3.296296 4.781530 5.813851 21 H 5.777610 5.871652 5.212372 2.480543 4.296557 22 H 2.763770 4.169240 5.340814 4.358737 7.474801 23 H 2.164789 1.083419 2.568631 4.102774 3.926020 24 C 2.551696 1.382712 3.163424 5.913110 5.146558 25 C 3.813195 2.416611 3.781204 6.659081 5.115377 26 C 3.059175 2.469746 3.950148 6.848711 6.236837 27 C 4.972430 3.669784 4.866061 8.014672 6.134948 28 H 4.077864 2.621657 3.766101 6.290429 4.564032 29 C 4.422894 3.708472 4.993407 8.176905 7.094458 30 H 2.762085 2.729293 4.082133 6.664232 6.598730 31 C 5.227520 4.180315 5.389151 8.702073 7.055819 32 H 5.923586 4.552450 5.589443 8.701546 6.462724 33 H 5.076224 4.586277 5.764008 8.935431 7.986748 34 H 3.712795 2.975831 1.003840 5.286302 2.355602 35 Cl 5.389364 4.328707 2.963079 7.056866 3.014867 36 H 2.151437 3.148438 2.642090 3.502794 4.783930 37 O 6.538979 5.497693 6.585167 10.012428 8.103538 38 C 7.250947 6.414671 7.460215 10.936894 9.202574 39 H 8.280545 7.377567 8.369438 11.906963 9.948779 40 H 7.128929 6.431512 7.758483 10.916594 9.675716 41 H 7.159006 6.417450 7.161764 10.861989 8.989623 16 17 18 19 20 16 H 0.000000 17 H 7.900175 0.000000 18 H 6.434490 1.772838 0.000000 19 H 7.501359 2.730787 2.436976 0.000000 20 H 7.111327 2.411721 3.051941 3.775688 0.000000 21 H 2.479229 7.024938 5.424434 5.880671 6.717769 22 H 8.035901 2.444430 3.056538 1.777879 2.669832 23 H 5.024971 3.460852 2.593529 4.684731 3.054592 24 C 6.818322 3.494723 3.675589 5.620722 2.720962 25 C 6.821947 4.603798 4.513845 6.718794 4.129440 26 C 8.049964 3.695813 4.460561 6.037097 2.687164 27 C 7.987648 5.555751 5.716683 7.888090 5.092957 28 H 6.064072 4.942367 4.454936 6.770639 4.629802 29 C 9.060212 4.838849 5.684118 7.322959 4.012057 30 H 8.327497 3.351956 4.378581 5.542644 2.049654 31 C 9.040797 5.664555 6.228502 8.166033 5.052625 32 H 8.262367 6.475083 6.494664 8.763098 6.124206 33 H 9.998157 5.346855 6.419822 7.827262 4.472376 34 H 4.608553 5.747922 5.229966 6.713494 4.047754 35 Cl 5.429526 7.204356 6.744914 8.504657 5.653467 36 H 5.784442 4.049443 3.841644 3.946488 2.245675 37 O 10.150803 6.869145 7.494470 9.433421 6.314181 38 C 11.325354 7.464547 8.347828 10.069042 6.828627 39 H 12.088113 8.468351 9.307692 11.095571 7.893778 40 H 11.696165 7.047149 8.101869 9.707505 6.652611 41 H 11.218382 7.601719 8.508430 10.095091 6.636149 21 22 23 24 25 21 H 0.000000 22 H 6.792346 0.000000 23 H 5.095873 4.728956 0.000000 24 C 7.123831 5.081632 2.100924 0.000000 25 C 7.459457 6.395260 2.562206 1.427576 0.000000 26 C 8.296708 5.121846 3.414967 1.423082 2.444208 27 C 8.781924 7.437143 3.921876 2.429686 1.361702 28 H 6.793529 6.703460 2.296199 2.164580 1.080283 29 C 9.507247 6.378411 4.530631 2.429733 2.803123 30 H 8.355551 4.385498 3.796721 2.172457 3.427511 31 C 9.733308 7.441284 4.736209 2.798452 2.397601 32 H 9.233613 8.426435 4.616956 3.420744 2.137705 33 H 10.393868 6.705052 5.489140 3.405984 3.880564 34 H 5.701182 6.264615 2.931445 3.271634 3.542463 35 Cl 7.065023 8.062328 4.204311 4.077884 3.697375 36 H 5.310234 3.177259 3.568449 4.185989 5.372068 37 O 10.971065 8.676902 6.012713 4.117198 3.563746 38 C 12.073638 9.116819 7.081200 5.048828 4.790539 39 H 12.944802 10.182356 7.976188 5.998618 5.573724 40 H 12.231401 8.735042 7.167921 5.111963 5.035809 41 H 12.020890 9.008061 7.152547 5.101170 5.015884 26 27 28 29 30 26 C 0.000000 27 C 2.802859 0.000000 28 H 3.419888 2.121229 0.000000 29 C 1.365966 2.453504 3.883140 0.000000 30 H 1.079110 3.881965 4.318835 2.111193 0.000000 31 C 2.401416 1.411722 3.382795 1.414278 3.377908 32 H 3.881829 1.079725 2.473643 3.419734 4.960873 33 H 2.120602 3.431215 4.960576 1.077524 2.426349 34 H 4.087518 4.478660 3.476868 4.914862 4.425409 35 Cl 4.803545 4.142573 3.578642 5.146332 5.432602 36 H 4.530748 6.506695 5.549713 5.827849 4.038032 37 O 3.631596 2.314300 4.433520 2.413151 4.516179 38 C 4.199833 3.660538 5.745054 2.835121 4.843957 39 H 5.244128 4.327350 6.447961 3.886793 5.922279 40 H 4.131692 4.036044 6.031304 2.823424 4.644460 41 H 4.130469 4.022446 6.002955 2.826658 4.646207 31 32 33 34 35 31 C 0.000000 32 H 2.148403 0.000000 33 H 2.170586 4.308444 0.000000 34 H 5.086694 5.076269 5.726087 0.000000 35 Cl 4.848881 4.384628 5.960069 1.962784 0.000000 36 H 6.708786 7.431707 6.340419 3.627932 5.560765 37 O 1.320985 2.512441 2.702382 6.185753 5.638441 38 C 2.395308 3.951827 2.534868 7.126514 6.663758 39 H 3.240120 4.373746 3.614705 7.959377 7.292229 40 H 2.721741 4.453639 2.331633 7.554024 7.334633 41 H 2.717662 4.435085 2.345743 6.824077 6.379317 36 37 38 39 40 36 H 0.000000 37 O 7.980169 0.000000 38 C 8.591113 1.439632 0.000000 39 H 9.627581 2.017031 1.083791 0.000000 40 H 8.589982 2.085462 1.088350 1.780318 0.000000 41 H 8.261126 2.084265 1.088468 1.780491 1.789433 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3918127 0.1592089 0.1221088 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1902.3634904975 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1902.2723156326 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53982 LenP2D= 109376. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.03D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000264 -0.000921 -0.002477 Rot= 1.000000 0.000424 0.000056 -0.000088 Ang= 0.05 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26874147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 2979. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2979 2909. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 2979. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2990 760. Error on total polarization charges = 0.01951 SCF Done: E(RB3LYP) = -1383.68681215 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.61991945D+02 **** Warning!!: The smallest alpha delta epsilon is 0.98158012D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53982 LenP2D= 109376. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 39 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 42 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 120 vectors produced by pass 0 Test12= 7.35D-14 1.00D-09 XBig12= 1.33D-01 1.65D-01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 7.35D-14 1.00D-09 XBig12= 3.04D-02 3.95D-02. 120 vectors produced by pass 2 Test12= 7.35D-14 1.00D-09 XBig12= 3.84D-04 1.96D-03. 120 vectors produced by pass 3 Test12= 7.35D-14 1.00D-09 XBig12= 2.13D-06 1.53D-04. 120 vectors produced by pass 4 Test12= 7.35D-14 1.00D-09 XBig12= 5.93D-09 5.63D-06. 120 vectors produced by pass 5 Test12= 7.35D-14 1.00D-09 XBig12= 1.77D-11 3.59D-07. 44 vectors produced by pass 6 Test12= 7.35D-14 1.00D-09 XBig12= 4.42D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 764 with 126 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41734 -19.20658 -19.15115 -19.14237 -10.29286 Alpha occ. eigenvalues -- -10.25795 -10.24702 -10.24128 -10.23724 -10.22805 Alpha occ. eigenvalues -- -10.22502 -10.22091 -10.21911 -10.21321 -10.20991 Alpha occ. eigenvalues -- -10.20397 -10.19558 -10.18378 -10.17847 -10.17730 Alpha occ. eigenvalues -- -10.17335 -10.17135 -9.35014 -7.10647 -7.10574 Alpha occ. eigenvalues -- -7.10569 -1.11909 -1.05971 -1.05467 -0.90501 Alpha occ. eigenvalues -- -0.86175 -0.85142 -0.80232 -0.79642 -0.78854 Alpha occ. eigenvalues -- -0.75320 -0.74396 -0.72928 -0.70953 -0.69009 Alpha occ. eigenvalues -- -0.65682 -0.63923 -0.62891 -0.61101 -0.60829 Alpha occ. eigenvalues -- -0.57788 -0.57014 -0.54662 -0.54471 -0.52752 Alpha occ. eigenvalues -- -0.51042 -0.50311 -0.49762 -0.49233 -0.47910 Alpha occ. eigenvalues -- -0.47414 -0.46638 -0.45602 -0.44610 -0.44336 Alpha occ. eigenvalues -- -0.43510 -0.43286 -0.42378 -0.42066 -0.41499 Alpha occ. eigenvalues -- -0.40311 -0.39486 -0.38735 -0.37933 -0.37285 Alpha occ. eigenvalues -- -0.36792 -0.36226 -0.35721 -0.34690 -0.34244 Alpha occ. eigenvalues -- -0.33760 -0.30136 -0.28246 -0.27596 -0.25918 Alpha occ. eigenvalues -- -0.25584 -0.25031 -0.24934 -0.23163 Alpha virt. eigenvalues -- -0.13348 -0.04285 -0.01869 -0.00749 -0.00242 Alpha virt. eigenvalues -- 0.03092 0.04154 0.04499 0.05112 0.05758 Alpha virt. eigenvalues -- 0.06434 0.07251 0.07518 0.08632 0.08890 Alpha virt. eigenvalues -- 0.09214 0.09633 0.09786 0.10463 0.10984 Alpha virt. eigenvalues -- 0.11413 0.11812 0.12116 0.12321 0.12876 Alpha virt. eigenvalues -- 0.13549 0.13905 0.14377 0.14474 0.15287 Alpha virt. eigenvalues -- 0.15978 0.16590 0.17242 0.17781 0.18318 Alpha virt. eigenvalues -- 0.18869 0.19557 0.19689 0.19947 0.20415 Alpha virt. eigenvalues -- 0.21204 0.21353 0.21722 0.21921 0.22534 Alpha virt. eigenvalues -- 0.23012 0.23032 0.23833 0.24218 0.24642 Alpha virt. eigenvalues -- 0.25003 0.25405 0.25758 0.26981 0.27343 Alpha virt. eigenvalues -- 0.27767 0.27996 0.28735 0.29040 0.29880 Alpha virt. eigenvalues -- 0.30084 0.30977 0.31148 0.31901 0.32105 Alpha virt. eigenvalues -- 0.32494 0.33334 0.33497 0.33544 0.33923 Alpha virt. eigenvalues -- 0.34694 0.35263 0.35354 0.35857 0.36253 Alpha virt. eigenvalues -- 0.36922 0.37262 0.37297 0.37607 0.37979 Alpha virt. eigenvalues -- 0.38577 0.38803 0.39260 0.39475 0.39867 Alpha virt. eigenvalues -- 0.40256 0.40764 0.40969 0.41290 0.41777 Alpha virt. eigenvalues -- 0.42300 0.42363 0.42825 0.42952 0.43352 Alpha virt. eigenvalues -- 0.43502 0.44055 0.44260 0.44420 0.44928 Alpha virt. eigenvalues -- 0.45432 0.45869 0.45900 0.46394 0.46780 Alpha virt. eigenvalues -- 0.46850 0.47670 0.48485 0.48799 0.48909 Alpha virt. eigenvalues -- 0.49657 0.49895 0.50251 0.50467 0.50784 Alpha virt. eigenvalues -- 0.51554 0.52151 0.52201 0.53218 0.53568 Alpha virt. eigenvalues -- 0.54237 0.54739 0.55986 0.57203 0.57977 Alpha virt. eigenvalues -- 0.58370 0.59033 0.59301 0.59898 0.60614 Alpha virt. eigenvalues -- 0.60887 0.61326 0.61499 0.62130 0.63150 Alpha virt. eigenvalues -- 0.63327 0.63822 0.64680 0.65561 0.66122 Alpha virt. eigenvalues -- 0.66542 0.66732 0.67066 0.67547 0.68096 Alpha virt. eigenvalues -- 0.68190 0.68881 0.69614 0.70601 0.71406 Alpha virt. eigenvalues -- 0.71657 0.72176 0.72303 0.73545 0.74056 Alpha virt. eigenvalues -- 0.74473 0.75680 0.75926 0.76467 0.76743 Alpha virt. eigenvalues -- 0.77567 0.78532 0.78746 0.79057 0.79716 Alpha virt. eigenvalues -- 0.80542 0.81231 0.81923 0.82189 0.82850 Alpha virt. eigenvalues -- 0.83511 0.84067 0.84926 0.85121 0.86235 Alpha virt. eigenvalues -- 0.86364 0.87365 0.88012 0.88781 0.89055 Alpha virt. eigenvalues -- 0.89844 0.90964 0.91225 0.91784 0.92468 Alpha virt. eigenvalues -- 0.92995 0.93675 0.93995 0.94667 0.94838 Alpha virt. eigenvalues -- 0.95649 0.96440 0.96493 0.97273 0.97312 Alpha virt. eigenvalues -- 0.98021 0.98484 0.99149 0.99604 1.00464 Alpha virt. eigenvalues -- 1.00768 1.01594 1.02025 1.02278 1.02862 Alpha virt. eigenvalues -- 1.04283 1.04636 1.05091 1.05294 1.05969 Alpha virt. eigenvalues -- 1.06333 1.07061 1.07668 1.08255 1.09065 Alpha virt. eigenvalues -- 1.10287 1.10667 1.11321 1.11930 1.13386 Alpha virt. eigenvalues -- 1.13619 1.14199 1.14810 1.15331 1.16313 Alpha virt. eigenvalues -- 1.17164 1.17764 1.18231 1.18533 1.19398 Alpha virt. eigenvalues -- 1.20259 1.20596 1.21256 1.21766 1.22027 Alpha virt. eigenvalues -- 1.23011 1.23719 1.24126 1.24347 1.24886 Alpha virt. eigenvalues -- 1.26468 1.26692 1.26863 1.28473 1.29277 Alpha virt. eigenvalues -- 1.29950 1.30197 1.30696 1.31561 1.31879 Alpha virt. eigenvalues -- 1.32094 1.32628 1.33201 1.33974 1.34498 Alpha virt. eigenvalues -- 1.34704 1.35475 1.35865 1.36618 1.37521 Alpha virt. eigenvalues -- 1.37814 1.38009 1.38676 1.38991 1.39504 Alpha virt. eigenvalues -- 1.39746 1.40537 1.41291 1.41944 1.42360 Alpha virt. eigenvalues -- 1.43094 1.43532 1.44979 1.45579 1.46058 Alpha virt. eigenvalues -- 1.46221 1.47388 1.47745 1.48456 1.48688 Alpha virt. eigenvalues -- 1.49251 1.49938 1.50286 1.51070 1.51955 Alpha virt. eigenvalues -- 1.52603 1.53235 1.53586 1.54470 1.54881 Alpha virt. eigenvalues -- 1.55627 1.55913 1.57200 1.57814 1.58342 Alpha virt. eigenvalues -- 1.58750 1.59584 1.59717 1.61662 1.62199 Alpha virt. eigenvalues -- 1.62362 1.63953 1.64381 1.65426 1.65611 Alpha virt. eigenvalues -- 1.66484 1.66819 1.66903 1.68146 1.68562 Alpha virt. eigenvalues -- 1.69955 1.70912 1.72921 1.73032 1.73494 Alpha virt. eigenvalues -- 1.75034 1.75623 1.76501 1.77779 1.78373 Alpha virt. eigenvalues -- 1.79469 1.81150 1.81307 1.82262 1.83539 Alpha virt. eigenvalues -- 1.84019 1.84333 1.84891 1.86176 1.86997 Alpha virt. eigenvalues -- 1.88093 1.88148 1.89505 1.90107 1.90345 Alpha virt. eigenvalues -- 1.90946 1.91471 1.92565 1.94147 1.94699 Alpha virt. eigenvalues -- 1.95718 1.97153 1.97388 1.97844 1.99368 Alpha virt. eigenvalues -- 1.99715 2.00340 2.02652 2.03220 2.03980 Alpha virt. eigenvalues -- 2.04497 2.05771 2.06505 2.06782 2.07609 Alpha virt. eigenvalues -- 2.09926 2.10782 2.12159 2.13019 2.13657 Alpha virt. eigenvalues -- 2.14504 2.15028 2.16357 2.16600 2.16828 Alpha virt. eigenvalues -- 2.17413 2.17940 2.18565 2.18591 2.19262 Alpha virt. eigenvalues -- 2.19911 2.20713 2.21810 2.23569 2.24133 Alpha virt. eigenvalues -- 2.25118 2.25927 2.26119 2.27471 2.28254 Alpha virt. eigenvalues -- 2.28862 2.30150 2.30513 2.32014 2.32808 Alpha virt. eigenvalues -- 2.33852 2.34408 2.34797 2.36823 2.37070 Alpha virt. eigenvalues -- 2.37809 2.39166 2.40432 2.41000 2.41594 Alpha virt. eigenvalues -- 2.43008 2.45216 2.46098 2.48221 2.49105 Alpha virt. eigenvalues -- 2.50004 2.50931 2.52344 2.53656 2.54421 Alpha virt. eigenvalues -- 2.54892 2.56401 2.57660 2.58684 2.59159 Alpha virt. eigenvalues -- 2.60242 2.62363 2.63497 2.64091 2.65085 Alpha virt. eigenvalues -- 2.65622 2.66502 2.66779 2.67663 2.68438 Alpha virt. eigenvalues -- 2.69082 2.70299 2.70711 2.71663 2.71990 Alpha virt. eigenvalues -- 2.72737 2.73728 2.74040 2.74918 2.75314 Alpha virt. eigenvalues -- 2.75771 2.76358 2.76416 2.76790 2.78022 Alpha virt. eigenvalues -- 2.78412 2.78827 2.80342 2.80488 2.81779 Alpha virt. eigenvalues -- 2.82568 2.82986 2.83171 2.83525 2.84318 Alpha virt. eigenvalues -- 2.85309 2.85589 2.85967 2.86438 2.86608 Alpha virt. eigenvalues -- 2.87820 2.88325 2.89302 2.90255 2.90527 Alpha virt. eigenvalues -- 2.91621 2.92190 2.92518 2.93223 2.93692 Alpha virt. eigenvalues -- 2.95546 2.95889 2.96162 2.96625 2.97658 Alpha virt. eigenvalues -- 2.97928 2.98411 2.99464 2.99803 3.00821 Alpha virt. eigenvalues -- 3.00899 3.01523 3.02292 3.02466 3.02888 Alpha virt. eigenvalues -- 3.03189 3.03686 3.03819 3.04519 3.05298 Alpha virt. eigenvalues -- 3.05880 3.06543 3.07056 3.07301 3.07839 Alpha virt. eigenvalues -- 3.08088 3.09190 3.10066 3.10722 3.11762 Alpha virt. eigenvalues -- 3.12266 3.12938 3.13205 3.13402 3.13880 Alpha virt. eigenvalues -- 3.14515 3.14975 3.15817 3.16317 3.16815 Alpha virt. eigenvalues -- 3.17606 3.18117 3.18266 3.19505 3.20126 Alpha virt. eigenvalues -- 3.20705 3.21447 3.21644 3.22045 3.22413 Alpha virt. eigenvalues -- 3.23890 3.24161 3.25074 3.25624 3.26907 Alpha virt. eigenvalues -- 3.27029 3.27052 3.27419 3.28189 3.28620 Alpha virt. eigenvalues -- 3.29244 3.30176 3.30511 3.30806 3.31653 Alpha virt. eigenvalues -- 3.32295 3.33528 3.33839 3.34396 3.34660 Alpha virt. eigenvalues -- 3.35342 3.36240 3.36811 3.37534 3.38216 Alpha virt. eigenvalues -- 3.39075 3.39492 3.39774 3.40339 3.41675 Alpha virt. eigenvalues -- 3.42346 3.42619 3.43979 3.44454 3.44954 Alpha virt. eigenvalues -- 3.45038 3.45733 3.46203 3.46477 3.47223 Alpha virt. eigenvalues -- 3.48179 3.48941 3.49636 3.49817 3.50061 Alpha virt. eigenvalues -- 3.51089 3.51339 3.51889 3.52820 3.53217 Alpha virt. eigenvalues -- 3.53976 3.54801 3.55669 3.55754 3.57475 Alpha virt. eigenvalues -- 3.57879 3.58838 3.59270 3.60208 3.60666 Alpha virt. eigenvalues -- 3.61922 3.62091 3.62749 3.63311 3.64631 Alpha virt. eigenvalues -- 3.64807 3.66108 3.66932 3.67443 3.67728 Alpha virt. eigenvalues -- 3.69351 3.69831 3.70136 3.70755 3.71914 Alpha virt. eigenvalues -- 3.72278 3.73268 3.73700 3.74277 3.74982 Alpha virt. eigenvalues -- 3.76025 3.76332 3.77223 3.77584 3.78740 Alpha virt. eigenvalues -- 3.79121 3.80125 3.80253 3.80675 3.80979 Alpha virt. eigenvalues -- 3.81315 3.82975 3.83397 3.84433 3.84598 Alpha virt. eigenvalues -- 3.85160 3.85865 3.85982 3.87211 3.87780 Alpha virt. eigenvalues -- 3.87875 3.88423 3.89229 3.89256 3.90724 Alpha virt. eigenvalues -- 3.91344 3.91729 3.92497 3.93338 3.94693 Alpha virt. eigenvalues -- 3.94955 3.96055 3.96373 3.97430 3.97885 Alpha virt. eigenvalues -- 3.98509 3.98761 3.99717 4.01151 4.02479 Alpha virt. eigenvalues -- 4.02922 4.03783 4.04148 4.04799 4.05444 Alpha virt. eigenvalues -- 4.06083 4.06919 4.07536 4.08317 4.09234 Alpha virt. eigenvalues -- 4.09628 4.10183 4.10360 4.11647 4.12053 Alpha virt. eigenvalues -- 4.12714 4.13709 4.15266 4.15487 4.15886 Alpha virt. eigenvalues -- 4.16758 4.17129 4.18730 4.19636 4.19900 Alpha virt. eigenvalues -- 4.20450 4.21173 4.21348 4.22383 4.23060 Alpha virt. eigenvalues -- 4.23611 4.23694 4.24236 4.24758 4.25412 Alpha virt. eigenvalues -- 4.26053 4.27034 4.27179 4.27978 4.28687 Alpha virt. eigenvalues -- 4.29085 4.30190 4.30907 4.31228 4.32752 Alpha virt. eigenvalues -- 4.33358 4.34429 4.34962 4.35919 4.36787 Alpha virt. eigenvalues -- 4.37793 4.38025 4.38758 4.40834 4.41667 Alpha virt. eigenvalues -- 4.42794 4.43772 4.44713 4.45294 4.47449 Alpha virt. eigenvalues -- 4.48957 4.49870 4.50190 4.50731 4.51315 Alpha virt. eigenvalues -- 4.52212 4.52432 4.53237 4.53747 4.55363 Alpha virt. eigenvalues -- 4.56852 4.57100 4.59419 4.59972 4.61840 Alpha virt. eigenvalues -- 4.62257 4.63591 4.64957 4.65618 4.66651 Alpha virt. eigenvalues -- 4.68200 4.68426 4.68853 4.70601 4.70919 Alpha virt. eigenvalues -- 4.71140 4.71435 4.72158 4.72890 4.73399 Alpha virt. eigenvalues -- 4.74267 4.75796 4.76643 4.77124 4.78045 Alpha virt. eigenvalues -- 4.80256 4.80863 4.81576 4.82590 4.85028 Alpha virt. eigenvalues -- 4.86684 4.87458 4.88565 4.90341 4.90596 Alpha virt. eigenvalues -- 4.91563 4.93368 4.94298 4.95714 4.95844 Alpha virt. eigenvalues -- 4.95958 4.97298 4.97981 4.99713 5.00209 Alpha virt. eigenvalues -- 5.01581 5.02376 5.02992 5.04731 5.05152 Alpha virt. eigenvalues -- 5.07549 5.11001 5.11500 5.12569 5.12980 Alpha virt. eigenvalues -- 5.14166 5.14475 5.16671 5.17665 5.18579 Alpha virt. eigenvalues -- 5.19624 5.20599 5.22586 5.23264 5.24931 Alpha virt. eigenvalues -- 5.25716 5.26440 5.27104 5.29374 5.30306 Alpha virt. eigenvalues -- 5.30861 5.31486 5.32473 5.33517 5.34801 Alpha virt. eigenvalues -- 5.35881 5.36898 5.38134 5.38294 5.40440 Alpha virt. eigenvalues -- 5.42148 5.42985 5.44599 5.45826 5.47803 Alpha virt. eigenvalues -- 5.50381 5.51573 5.52777 5.53536 5.54347 Alpha virt. eigenvalues -- 5.54956 5.56126 5.57697 5.59297 5.60829 Alpha virt. eigenvalues -- 5.62116 5.63620 5.64509 5.67011 5.68288 Alpha virt. eigenvalues -- 5.69577 5.70439 5.73359 5.75522 5.76007 Alpha virt. eigenvalues -- 5.78986 5.80972 5.84661 5.87028 5.89037 Alpha virt. eigenvalues -- 5.92747 5.94130 5.97479 6.01700 6.05307 Alpha virt. eigenvalues -- 6.05866 6.09511 6.10218 6.20237 6.23501 Alpha virt. eigenvalues -- 6.25631 6.31568 6.34641 6.41498 6.43208 Alpha virt. eigenvalues -- 6.49454 6.58485 6.66626 6.69370 6.78768 Alpha virt. eigenvalues -- 6.81814 6.84394 6.85446 6.89045 6.90695 Alpha virt. eigenvalues -- 6.91176 6.93416 7.10195 7.16512 7.28476 Alpha virt. eigenvalues -- 7.29639 7.42091 7.47240 7.48621 7.57876 Alpha virt. eigenvalues -- 8.13235 8.13304 8.16953 8.19602 8.27306 Alpha virt. eigenvalues -- 10.78289 10.82293 10.97460 22.64007 22.79974 Alpha virt. eigenvalues -- 22.99972 23.06369 23.11314 23.13584 23.15148 Alpha virt. eigenvalues -- 23.20687 23.22490 23.25764 23.27988 23.29899 Alpha virt. eigenvalues -- 23.34989 23.41017 23.50050 23.55562 24.02148 Alpha virt. eigenvalues -- 24.05887 24.83421 44.24861 44.31404 44.44296 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.350585 0.033323 0.248011 -0.271905 0.144082 0.300528 2 C 0.033323 6.372923 -0.408866 0.337404 -0.288689 0.155328 3 C 0.248011 -0.408866 5.837611 -0.024577 0.297134 -0.275387 4 C -0.271905 0.337404 -0.024577 5.522074 0.118431 0.174517 5 C 0.144082 -0.288689 0.297134 0.118431 5.261862 0.275163 6 C 0.300528 0.155328 -0.275387 0.174517 0.275163 5.162495 7 C -0.072964 0.236585 -0.043942 -0.000798 -0.002355 0.004488 8 O 0.036991 -0.139057 0.005144 -0.000459 0.000528 0.001137 9 C -0.005093 0.012637 0.000687 0.000174 -0.000091 0.000115 10 C 0.000741 -0.011042 0.004175 -0.000425 0.000199 -0.000423 11 C 0.031024 0.036031 -0.083753 0.010394 -0.003155 0.002600 12 C -0.009136 -0.033323 -0.005682 -0.003357 0.001431 -0.000883 13 O 0.005283 -0.162008 0.371916 -0.078651 0.011665 -0.001982 14 H 0.436846 -0.065594 0.018314 -0.007738 0.013880 -0.037010 15 H -0.013026 0.043571 -0.113260 0.456083 -0.077496 0.024753 16 H 0.009297 -0.004259 0.011645 -0.037242 0.427289 -0.037785 17 H -0.000157 0.000182 -0.000012 -0.000008 0.000001 0.000005 18 H 0.002332 -0.003310 0.001145 -0.000113 0.000010 0.000115 19 H -0.001405 0.004297 -0.000126 0.000018 -0.000015 -0.000114 20 H -0.000507 0.006480 -0.000655 0.000093 -0.000013 0.000028 21 H -0.044855 0.012758 -0.004801 0.012235 -0.040430 0.434590 22 H 0.000978 -0.003172 0.000359 -0.000022 0.000006 0.000020 23 H -0.002623 0.008451 -0.004108 0.004880 -0.000922 0.000867 24 C 0.002249 -0.030209 0.023373 -0.004278 0.001410 -0.000824 25 C -0.000084 0.002348 -0.001456 0.000477 -0.000123 0.000058 26 C -0.000120 -0.002514 0.003909 0.000239 -0.000000 -0.000006 27 C 0.000043 -0.000951 0.000304 -0.000316 0.000072 -0.000018 28 H -0.000128 0.000166 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-0.001071 0.002786 0.001290 28 H -0.000134 0.000022 0.000000 -0.000003 -0.000001 29 C -0.081590 -0.007330 -0.000927 0.004623 0.003547 30 H -0.000074 -0.000090 0.000002 -0.000029 0.000007 31 C 0.404392 -0.056239 0.003184 -0.008484 -0.007168 32 H 0.010478 -0.000435 -0.000214 0.000165 0.000121 33 H -0.007736 0.003548 -0.000500 0.001571 0.000971 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000016 -0.000016 0.000000 0.000000 -0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.813294 0.230756 -0.027204 -0.036620 -0.036299 38 C 0.230756 4.763968 0.404165 0.408939 0.410057 39 H -0.027204 0.404165 0.517361 -0.018861 -0.018535 40 H -0.036620 0.408939 -0.018861 0.540858 -0.031934 41 H -0.036299 0.410057 -0.018535 -0.031934 0.538394 Mulliken charges: 1 1 C -0.186499 2 C -0.046020 3 C 0.169905 4 C -0.189017 5 C -0.137678 6 C -0.182949 7 C 0.205855 8 O -0.363338 9 C 0.028099 10 C -0.181359 11 C 0.027592 12 C 0.103243 13 O -0.386661 14 H 0.146142 15 H 0.108281 16 H 0.148532 17 H 0.108467 18 H 0.102844 19 H 0.099206 20 H 0.084800 21 H 0.144652 22 H 0.087041 23 H 0.178400 24 C 0.002463 25 C -0.063656 26 C -0.150276 27 C -0.189252 28 H 0.144757 29 C -0.149657 30 H 0.160108 31 C 0.312079 32 H 0.152270 33 H 0.153980 34 H 0.232760 35 Cl -0.822057 36 H 0.110398 37 O -0.231953 38 C -0.154036 39 H 0.142066 40 H 0.139590 41 H 0.140880 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040357 2 C -0.046020 3 C 0.169905 4 C -0.080736 5 C 0.010853 6 C -0.038297 7 C 0.316254 8 O -0.363338 9 C 0.214346 10 C 0.029953 11 C 0.112392 12 C 0.281642 13 O -0.153901 24 C 0.002463 25 C 0.081101 26 C 0.009832 27 C -0.036983 29 C 0.004323 31 C 0.312079 35 Cl -0.822057 37 O -0.231953 38 C 0.268499 APT charges: 1 1 C -0.770865 2 C -0.172247 3 C -0.284341 4 C -0.457343 5 C -0.700203 6 C -0.767751 7 C -0.270332 8 O -0.216564 9 C -1.008860 10 C -0.582285 11 C -0.294215 12 C 0.027168 13 O -0.503229 14 H 0.646981 15 H 0.426420 16 H 1.038474 17 H 0.380250 18 H 0.276342 19 H 0.750582 20 H 0.303901 21 H 1.106425 22 H 0.461304 23 H 0.333069 24 C -0.353169 25 C -0.563921 26 C -0.629011 27 C -0.534490 28 H 0.302699 29 C -0.427744 30 H 0.349164 31 C -0.027816 32 H 0.793069 33 H 0.806647 34 H 0.264339 35 Cl -0.725985 36 H 0.393616 37 O 0.309335 38 C -1.359738 39 H 1.200067 40 H 0.308298 41 H 0.171961 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.123884 2 C -0.172247 3 C -0.284341 4 C -0.030923 5 C 0.338271 6 C 0.338674 7 C 0.123284 8 O -0.216564 9 C 0.203026 10 C 0.074307 11 C 0.009686 12 C 0.360237 13 O -0.238891 24 C -0.353169 25 C -0.261222 26 C -0.279847 27 C 0.258579 29 C 0.378903 31 C -0.027816 35 Cl -0.725985 37 O 0.309335 38 C 0.320587 Electronic spatial extent (au): = 8742.4114 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.8490 Y= 16.4409 Z= 3.3424 Tot= 18.5225 Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.3611 YY= -174.5710 ZZ= -135.6410 XY= -14.5350 XZ= 11.0023 YZ= -14.3603 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 40.4966 YY= -39.7133 ZZ= -0.7833 XY= -14.5350 XZ= 11.0023 YZ= -14.3603 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -362.1428 YYY= 401.0504 ZZZ= 27.4353 XYY= 46.3893 XXY= 79.8025 XXZ= -3.2342 XZZ= -25.2749 YZZ= 70.9941 YYZ= 53.6188 XYZ= 18.6292 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5996.3866 YYYY= -3897.0476 ZZZZ= -597.0081 XXXY= -167.1629 XXXZ= 403.3097 YYYX= -183.7967 YYYZ= -149.8169 ZZZX= -27.9514 ZZZY= -17.7217 XXYY= -1847.0697 XXZZ= -1389.2493 YYZZ= -668.6030 XXYZ= -44.8087 YYXZ= 3.7328 ZZXY= 4.1829 N-N= 1.902272315633D+03 E-N=-7.050110562554D+03 KE= 1.378342557506D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 591.576 29.993 366.608 25.971 -32.558 286.103 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53982 LenP2D= 109376. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025588 0.000023226 -0.000000314 2 6 -0.000008444 0.000001611 -0.000016375 3 6 0.000004539 -0.000011244 0.000004498 4 6 0.000009345 0.000016657 0.000033432 5 6 -0.000008596 0.000039197 0.000047525 6 6 -0.000022786 0.000054058 0.000031582 7 6 -0.000015348 -0.000004426 -0.000051973 8 8 -0.000138488 0.000053873 -0.000080316 9 6 0.000065197 -0.000009939 -0.000040133 10 6 0.000049673 -0.000042354 0.000025633 11 6 -0.000000908 0.000019328 -0.000004040 12 6 -0.000005215 -0.000002110 -0.000010024 13 8 0.000016402 -0.000036864 -0.000009753 14 1 -0.000036200 0.000034653 -0.000013683 15 1 0.000020665 0.000005150 0.000045768 16 1 -0.000004877 0.000058843 0.000073318 17 1 0.000114330 -0.000063095 0.000071985 18 1 0.000072825 -0.000059202 -0.000058662 19 1 0.000040917 -0.000084720 -0.000060060 20 1 0.000007084 0.000030843 0.000042696 21 1 -0.000034168 0.000069786 0.000044617 22 1 0.000027320 -0.000022184 0.000092731 23 1 -0.000009009 -0.000011250 -0.000031179 24 6 -0.000012390 0.000001406 -0.000011745 25 6 0.000002784 -0.000016185 -0.000033658 26 6 -0.000003416 0.000019994 0.000010223 27 6 -0.000008854 -0.000021194 -0.000036873 28 1 -0.000003533 -0.000030132 -0.000052196 29 6 -0.000015728 0.000016476 0.000009631 30 1 -0.000015429 0.000033212 0.000029494 31 6 0.000000210 -0.000002115 -0.000014843 32 1 0.000003443 -0.000033828 -0.000055373 33 1 -0.000009308 0.000031358 0.000028179 34 1 0.000016720 -0.000032666 -0.000007435 35 17 0.000021111 -0.000040375 0.000003706 36 1 -0.000052377 -0.000041082 -0.000000981 37 8 -0.000006511 -0.000000742 -0.000024895 38 6 -0.000006696 0.000015822 -0.000003974 39 1 -0.000004483 0.000002638 -0.000009207 40 1 -0.000011711 -0.000004302 0.000026766 41 1 -0.000012504 0.000041880 0.000005910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138488 RMS 0.000036928 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 40 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 4.49629 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.086175 -0.300321 0.361335 2 6 0 2.879873 -0.309538 -0.329002 3 6 0 2.205894 -1.526873 -0.496053 4 6 0 2.727512 -2.708776 0.024258 5 6 0 3.939227 -2.678073 0.703572 6 6 0 4.620501 -1.477723 0.875818 7 6 0 2.271279 0.925416 -0.940332 8 8 0 3.121334 2.052782 -0.742966 9 6 0 2.383184 3.155900 -0.220128 10 6 0 1.225447 2.532373 0.542925 11 6 0 0.858323 1.358078 -0.400556 12 6 0 0.085970 0.350690 0.325806 13 8 0 1.019358 -1.465920 -1.149093 14 1 0 4.603920 0.638623 0.488218 15 1 0 2.178828 -3.630829 -0.106176 16 1 0 4.348859 -3.597355 1.100414 17 1 0 0.386205 3.207071 0.691370 18 1 0 1.558245 2.159900 1.511351 19 1 0 3.049753 3.741089 0.410513 20 1 0 0.293447 1.759302 -1.237366 21 1 0 5.562349 -1.457207 1.406303 22 1 0 2.015365 3.788191 -1.034472 23 1 0 0.636232 -0.220015 1.064203 24 6 0 -1.282893 0.158606 0.298279 25 6 0 -1.859410 -0.781377 1.205078 26 6 0 -2.150361 0.839420 -0.601367 27 6 0 -3.202173 -1.006231 1.227260 28 1 0 -1.208057 -1.317025 1.880199 29 6 0 -3.496410 0.607303 -0.597611 30 1 0 -1.744394 1.547495 -1.307255 31 6 0 -4.040016 -0.319831 0.321752 32 1 0 -3.649700 -1.712472 1.910433 33 1 0 -4.134236 1.128070 -1.292608 34 1 0 0.463491 -2.289138 -1.004805 35 17 0 -0.778608 -3.774307 -0.679412 36 1 0 2.148722 0.753964 -2.013089 37 8 0 -5.326273 -0.610394 0.398344 38 6 0 -6.267148 0.015008 -0.493982 39 1 0 -7.232829 -0.396472 -0.224290 40 1 0 -6.266945 1.093769 -0.349976 41 1 0 -6.030037 -0.233172 -1.526892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389898 0.000000 3 C 2.403123 1.401449 0.000000 4 C 2.785722 2.429887 1.392732 0.000000 5 C 2.406745 2.792562 2.401833 1.389484 0.000000 6 C 1.391572 2.417858 2.777548 2.413307 1.390913 7 C 2.547669 1.506393 2.493067 3.787603 4.297628 8 O 2.772633 2.410441 3.703098 4.839026 5.014221 9 C 3.896632 3.502544 4.694245 5.879857 6.108169 10 C 4.030000 3.402034 4.303282 5.476756 5.877002 11 C 3.708072 2.621588 3.185594 4.495958 5.196304 12 C 4.052989 2.944583 2.948691 4.053271 4.915659 13 O 3.611839 2.339078 1.355745 2.416451 3.664331 14 H 1.079711 2.130539 3.377676 3.865391 3.389493 15 H 3.866371 3.401778 2.139946 1.080855 2.159269 16 H 3.389052 3.874389 3.380517 2.139264 1.081832 17 H 5.108865 4.430132 5.208788 6.397187 6.874520 18 H 3.710210 3.351376 4.247519 5.223279 5.452299 19 H 4.172480 4.121083 5.411598 6.469451 6.487117 20 H 4.602464 3.434358 3.873751 5.242145 6.062116 21 H 2.146959 3.394718 3.858704 3.393048 2.149155 22 H 4.790873 4.246933 5.345662 6.621076 6.966678 23 H 3.521730 2.642529 2.570237 3.413044 4.133023 24 C 5.389016 4.235713 3.955180 4.937643 5.956639 25 C 6.024392 5.003682 4.469487 5.113614 6.121532 26 C 6.412502 5.166966 4.958567 6.064218 7.152531 27 C 7.373477 6.316535 5.699831 6.285462 7.353156 28 H 5.600851 4.754658 4.164814 4.568390 5.452654 29 C 7.696685 6.447459 6.089442 7.079570 8.232586 30 H 6.339885 5.078325 5.070953 6.315592 7.362227 31 C 8.126311 6.950428 6.413825 7.182965 8.329190 32 H 8.014839 7.044049 6.333531 6.724516 7.744722 33 H 8.505939 7.224471 6.919572 7.971142 9.146161 34 H 4.352651 3.196002 1.968717 2.522074 3.892373 35 Cl 6.067771 5.050930 3.740566 3.731405 5.037097 36 H 3.240853 2.121736 2.739870 4.059107 4.729168 37 O 9.417627 8.243808 7.640250 8.331062 9.498313 38 C 10.393378 9.154264 8.612192 9.412305 10.623414 39 H 11.334552 10.113618 9.510056 10.228241 11.440344 40 H 10.470748 9.253864 8.870069 9.772393 10.931730 41 H 10.291145 8.990399 8.400408 9.231974 10.504225 6 7 8 9 10 6 C 0.000000 7 C 3.819990 0.000000 8 O 4.163224 1.425658 0.000000 9 C 5.260908 2.346545 1.426567 0.000000 10 C 5.264796 2.424072 2.340494 1.520327 0.000000 11 C 4.881074 1.573213 2.391878 2.364301 1.550453 12 C 4.920120 2.590172 3.640444 3.666666 2.470888 13 O 4.131420 2.707283 4.118800 4.907568 4.346464 14 H 2.151611 2.750313 2.390339 3.430759 3.873418 15 H 3.400285 4.632897 5.796314 6.790762 6.270193 16 H 2.148737 5.379260 6.068683 7.156407 6.902178 17 H 6.317482 3.379631 3.297065 2.195763 1.087005 18 H 4.797251 2.836039 2.745299 2.161148 1.089650 19 H 5.469896 3.218512 2.045976 1.088333 2.192401 20 H 5.802351 2.166890 2.885742 2.711505 2.153067 21 H 1.081163 4.691986 4.785179 5.833792 5.955744 22 H 6.177847 2.875732 2.078410 1.094641 2.165464 23 H 4.182310 2.829055 3.821937 4.012250 2.862611 24 C 6.153145 3.841132 4.906049 4.763680 3.462136 25 C 6.525531 4.957673 6.052698 5.960954 4.575557 26 C 7.307242 4.435447 5.411383 5.105336 3.946083 27 C 7.844747 6.195837 7.295622 7.114386 5.709102 28 H 5.916646 5.008964 6.081137 6.108637 4.746378 29 C 8.508970 5.786613 6.775329 6.419304 5.225193 30 H 7.377644 4.080103 4.924332 4.561328 3.634983 31 C 8.755127 6.555604 7.618915 7.323377 5.992419 32 H 8.337971 7.081194 8.189297 8.039654 6.607257 33 H 9.388165 6.418395 7.334883 6.909347 5.836733 34 H 4.634206 3.688579 5.097545 5.826610 5.120840 35 Cl 6.069877 5.608680 7.012030 7.631228 6.729380 36 H 4.408616 1.093262 2.060610 3.006489 3.247827 37 O 9.995927 7.865975 8.930687 8.602512 7.267937 38 C 11.074543 8.598419 9.610313 9.206979 7.971906 39 H 11.953275 9.622275 10.652538 10.251199 8.983829 40 H 11.253961 8.560265 9.445313 8.893480 7.681327 41 H 10.988898 8.402275 9.465079 9.163828 8.035821 11 12 13 14 15 11 C 0.000000 12 C 1.462519 0.000000 13 O 2.925954 2.519249 0.000000 14 H 3.916252 4.530029 4.467547 0.000000 15 H 5.169099 4.518757 2.668123 4.945968 0.000000 16 H 6.244443 5.861680 4.548502 4.287581 2.483145 17 H 2.198630 2.895287 5.062117 4.942400 7.113821 18 H 2.188195 2.616553 4.529342 3.554887 6.044342 19 H 3.337505 4.503997 5.802398 3.470846 7.441147 20 H 1.086424 2.114413 3.307083 4.776373 5.821320 21 H 5.772212 5.867426 5.212379 2.480720 4.296561 22 H 2.765148 4.170052 5.348912 4.351894 7.478657 23 H 2.164537 1.083385 2.568608 4.100191 3.922122 24 C 2.551845 1.382548 3.167702 5.909405 5.148487 25 C 3.813319 2.416443 3.781273 6.656194 5.113329 26 C 3.059658 2.469753 3.957488 6.844547 6.242613 27 C 4.972663 3.669569 4.866179 8.011668 6.133657 28 H 4.077738 2.621434 3.762998 6.288184 4.557452 29 C 4.423369 3.708368 4.999455 8.172843 7.100113 30 H 2.762628 2.729370 4.091944 6.659644 6.606762 31 C 5.227890 4.180117 5.392047 8.698504 7.058318 32 H 5.923785 4.552243 5.587628 8.699000 6.458990 33 H 5.076840 4.586254 5.771388 8.931197 7.994343 34 H 3.717955 2.980225 1.003740 5.286214 2.355855 35 Cl 5.394319 4.332847 2.963432 7.057544 3.015894 36 H 2.151823 3.144520 2.636255 3.506827 4.781594 37 O 6.539293 5.497392 6.587376 10.008839 8.105807 38 C 7.251545 6.414581 7.464281 10.933149 9.207445 39 H 8.281078 7.377376 8.372429 11.903265 9.952604 40 H 7.130348 6.431826 7.764072 10.912628 9.680515 41 H 7.158926 6.417081 7.166336 10.858257 8.997110 16 17 18 19 20 16 H 0.000000 17 H 7.884805 0.000000 18 H 6.411114 1.772741 0.000000 19 H 7.484411 2.731034 2.436513 0.000000 20 H 7.113744 2.413433 3.052153 3.773620 0.000000 21 H 2.479185 7.004219 5.396976 5.858927 6.715373 22 H 8.034253 2.443439 3.056387 1.777684 2.668812 23 H 5.019096 3.456361 2.591148 4.684308 3.054901 24 C 6.816692 3.497648 3.680868 5.623042 2.721265 25 C 6.817865 4.605909 4.519433 6.721898 4.129816 26 C 8.051141 3.702851 4.467774 6.040262 2.687541 27 C 7.984241 5.560175 5.724218 7.892446 5.093321 28 H 6.057003 4.941905 4.458417 6.772994 4.630066 29 C 9.061494 4.847160 5.692786 7.327290 4.012407 30 H 8.330310 3.359783 4.384860 5.544946 2.050010 31 C 9.040005 5.671603 6.237366 8.170910 5.052974 32 H 8.257473 6.478931 6.502094 8.767769 6.124563 33 H 10.000954 5.356566 6.428934 7.831870 4.472794 34 H 4.608629 5.752503 5.227185 6.712341 4.058678 35 Cl 5.430470 7.209401 6.743526 8.504438 5.664048 36 H 5.785195 4.054417 3.840181 3.950774 2.248220 37 O 10.150025 6.876867 7.503992 9.438928 6.314449 38 C 11.326556 7.474050 8.358152 10.075041 6.829100 39 H 12.088672 8.477831 9.318287 11.101976 7.894208 40 H 11.696391 7.057963 8.113863 9.715324 6.653507 41 H 11.222386 7.610789 8.517026 10.099053 6.636282 21 22 23 24 25 21 H 0.000000 22 H 6.786213 0.000000 23 H 5.090609 4.729922 0.000000 24 C 7.120106 5.082186 2.100723 0.000000 25 C 7.455182 6.396125 2.561875 1.427664 0.000000 26 C 8.294041 5.122119 3.414913 1.423155 2.444357 27 C 8.777943 7.438052 3.921490 2.429709 1.361641 28 H 6.788418 6.704400 2.295797 2.164615 1.080262 29 C 9.504682 6.378758 4.530432 2.429733 2.803193 30 H 8.353449 4.385307 3.796746 2.172495 3.427636 31 C 9.730122 7.441964 4.735873 2.798424 2.397568 32 H 9.229364 8.427498 4.616574 3.420782 2.137663 33 H 10.391898 6.705257 5.489013 3.406015 3.880626 34 H 5.701219 6.272409 2.931195 3.277093 3.542992 35 Cl 7.065896 8.069927 4.204160 4.083870 3.698252 36 H 5.313602 3.190925 3.564546 4.180055 5.364606 37 O 10.967915 8.677566 6.012257 4.117073 3.563593 38 C 12.071267 9.117514 7.080949 5.048871 4.790532 39 H 12.942201 10.183167 7.975806 5.998577 5.573588 40 H 12.228009 8.736424 7.167970 5.112293 5.035945 41 H 12.020204 9.007904 7.152139 5.100992 5.015808 26 27 28 29 30 26 C 0.000000 27 C 2.802965 0.000000 28 H 3.419994 2.121184 0.000000 29 C 1.365921 2.453614 3.883186 0.000000 30 H 1.079100 3.882062 4.318911 2.111188 0.000000 31 C 2.401418 1.411761 3.382771 1.414324 3.377936 32 H 3.881921 1.079714 2.473644 3.419816 4.960957 33 H 2.120588 3.431285 4.960616 1.077516 2.426413 34 H 4.096688 4.479403 3.473085 4.923006 4.436888 35 Cl 4.813966 4.143829 3.574111 5.156709 5.445044 36 H 4.525746 6.498479 5.542080 5.821736 4.035374 37 O 3.631501 2.314214 4.433387 2.413112 4.516128 38 C 4.199896 3.660557 5.745036 2.835233 4.844093 39 H 5.244149 4.327238 6.447803 3.886870 5.922394 40 H 4.132089 4.036150 6.031414 2.823799 4.644968 41 H 4.130247 4.022411 6.002874 2.826522 4.646047 31 32 33 34 35 31 C 0.000000 32 H 2.148419 0.000000 33 H 2.170588 4.308471 0.000000 34 H 5.091119 5.074396 5.735785 0.000000 35 Cl 4.855154 4.381967 5.972399 1.963267 0.000000 36 H 6.701119 7.422873 6.335189 3.621755 5.554565 37 O 1.320890 2.512346 2.702319 6.189375 5.643861 38 C 2.395341 3.951763 2.534960 7.132428 6.672134 39 H 3.240076 4.373524 3.614804 7.963964 7.298896 40 H 2.721893 4.453584 2.331990 7.561192 7.343606 41 H 2.717569 4.435035 2.345619 6.831213 6.390256 36 37 38 39 40 36 H 0.000000 37 O 7.971953 0.000000 38 C 8.583742 1.439660 0.000000 39 H 9.619606 2.017026 1.083784 0.000000 40 H 8.585154 2.085431 1.088331 1.780322 0.000000 41 H 8.252450 2.084255 1.088448 1.780491 1.789422 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3915567 0.1591985 0.1221008 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1902.2559395044 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1902.1647582836 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53983 LenP2D= 109377. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.03D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000282 -0.000935 -0.002423 Rot= 1.000000 0.000446 0.000058 -0.000093 Ang= 0.05 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26820300. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 2980. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 2655 1697. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 2980. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2970 499. Error on total polarization charges = 0.01951 SCF Done: E(RB3LYP) = -1383.68684712 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.61678863D+02 **** Warning!!: The smallest alpha delta epsilon is 0.97987929D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41732 -19.20669 -19.15101 -19.14226 -10.29299 Alpha occ. eigenvalues -- -10.25790 -10.24700 -10.24133 -10.23721 -10.22802 Alpha occ. eigenvalues -- -10.22512 -10.22099 -10.21921 -10.21324 -10.20999 Alpha occ. eigenvalues -- -10.20404 -10.19559 -10.18369 -10.17847 -10.17730 Alpha occ. eigenvalues -- -10.17333 -10.17134 -9.35011 -7.10644 -7.10572 Alpha occ. eigenvalues -- -7.10566 -1.11921 -1.05961 -1.05456 -0.90508 Alpha occ. eigenvalues -- -0.86176 -0.85145 -0.80241 -0.79651 -0.78848 Alpha occ. eigenvalues -- -0.75328 -0.74395 -0.72934 -0.70949 -0.69014 Alpha occ. eigenvalues -- -0.65689 -0.63919 -0.62895 -0.61102 -0.60827 Alpha occ. eigenvalues -- -0.57790 -0.57019 -0.54658 -0.54480 -0.52759 Alpha occ. eigenvalues -- -0.51054 -0.50319 -0.49766 -0.49218 -0.47912 Alpha occ. eigenvalues -- -0.47424 -0.46646 -0.45587 -0.44589 -0.44341 Alpha occ. eigenvalues -- -0.43520 -0.43282 -0.42392 -0.42071 -0.41498 Alpha occ. eigenvalues -- -0.40306 -0.39491 -0.38737 -0.37929 -0.37293 Alpha occ. eigenvalues -- -0.36794 -0.36226 -0.35726 -0.34687 -0.34244 Alpha occ. eigenvalues -- -0.33766 -0.30144 -0.28243 -0.27595 -0.25916 Alpha occ. eigenvalues -- -0.25582 -0.25029 -0.24932 -0.23160 Alpha virt. eigenvalues -- -0.13361 -0.04291 -0.01868 -0.00753 -0.00246 Alpha virt. eigenvalues -- 0.03098 0.04153 0.04498 0.05107 0.05752 Alpha virt. eigenvalues -- 0.06440 0.07254 0.07521 0.08632 0.08880 Alpha virt. eigenvalues -- 0.09214 0.09633 0.09786 0.10462 0.10982 Alpha virt. eigenvalues -- 0.11407 0.11805 0.12119 0.12319 0.12885 Alpha virt. eigenvalues -- 0.13543 0.13915 0.14382 0.14483 0.15288 Alpha virt. eigenvalues -- 0.15999 0.16594 0.17241 0.17789 0.18316 Alpha virt. eigenvalues -- 0.18868 0.19557 0.19705 0.19951 0.20410 Alpha virt. eigenvalues -- 0.21212 0.21348 0.21706 0.21920 0.22551 Alpha virt. eigenvalues -- 0.23021 0.23030 0.23831 0.24226 0.24648 Alpha virt. eigenvalues -- 0.25001 0.25408 0.25762 0.26986 0.27337 Alpha virt. eigenvalues -- 0.27758 0.27993 0.28721 0.29047 0.29858 Alpha virt. eigenvalues -- 0.30095 0.30965 0.31140 0.31918 0.32120 Alpha virt. eigenvalues -- 0.32495 0.33357 0.33493 0.33551 0.33942 Alpha virt. eigenvalues -- 0.34684 0.35262 0.35346 0.35835 0.36256 Alpha virt. eigenvalues -- 0.36911 0.37264 0.37295 0.37605 0.38001 Alpha virt. eigenvalues -- 0.38587 0.38799 0.39272 0.39466 0.39865 Alpha virt. eigenvalues -- 0.40252 0.40757 0.40980 0.41281 0.41767 Alpha virt. eigenvalues -- 0.42305 0.42371 0.42835 0.42945 0.43354 Alpha virt. eigenvalues -- 0.43506 0.44068 0.44254 0.44432 0.44944 Alpha virt. eigenvalues -- 0.45443 0.45866 0.45926 0.46395 0.46790 Alpha virt. eigenvalues -- 0.46860 0.47671 0.48482 0.48774 0.48913 Alpha virt. eigenvalues -- 0.49668 0.49883 0.50237 0.50449 0.50787 Alpha virt. eigenvalues -- 0.51548 0.52153 0.52212 0.53223 0.53590 Alpha virt. eigenvalues -- 0.54221 0.54787 0.55959 0.57197 0.57970 Alpha virt. eigenvalues -- 0.58356 0.59064 0.59285 0.59894 0.60604 Alpha virt. eigenvalues -- 0.60868 0.61311 0.61502 0.62126 0.63159 Alpha virt. eigenvalues -- 0.63291 0.63831 0.64659 0.65557 0.66121 Alpha virt. eigenvalues -- 0.66543 0.66740 0.67066 0.67548 0.68092 Alpha virt. eigenvalues -- 0.68170 0.68865 0.69597 0.70611 0.71388 Alpha virt. eigenvalues -- 0.71679 0.72177 0.72300 0.73552 0.74062 Alpha virt. eigenvalues -- 0.74494 0.75646 0.75941 0.76490 0.76727 Alpha virt. eigenvalues -- 0.77564 0.78527 0.78764 0.79053 0.79733 Alpha virt. eigenvalues -- 0.80516 0.81230 0.81906 0.82170 0.82863 Alpha virt. eigenvalues -- 0.83529 0.84088 0.84935 0.85142 0.86250 Alpha virt. eigenvalues -- 0.86380 0.87396 0.88029 0.88792 0.89081 Alpha virt. eigenvalues -- 0.89896 0.90974 0.91238 0.91797 0.92466 Alpha virt. eigenvalues -- 0.92996 0.93657 0.94015 0.94648 0.94842 Alpha virt. eigenvalues -- 0.95640 0.96430 0.96481 0.97287 0.97320 Alpha virt. eigenvalues -- 0.98040 0.98481 0.99118 0.99631 1.00455 Alpha virt. eigenvalues -- 1.00774 1.01593 1.02008 1.02279 1.02906 Alpha virt. eigenvalues -- 1.04266 1.04623 1.05072 1.05301 1.06049 Alpha virt. eigenvalues -- 1.06357 1.07069 1.07682 1.08233 1.09052 Alpha virt. eigenvalues -- 1.10286 1.10659 1.11284 1.11884 1.13404 Alpha virt. eigenvalues -- 1.13646 1.14260 1.14773 1.15356 1.16280 Alpha virt. eigenvalues -- 1.17159 1.17749 1.18227 1.18558 1.19399 Alpha virt. eigenvalues -- 1.20212 1.20547 1.21244 1.21753 1.22022 Alpha virt. eigenvalues -- 1.22969 1.23737 1.24114 1.24363 1.24903 Alpha virt. eigenvalues -- 1.26465 1.26680 1.26847 1.28450 1.29285 Alpha virt. eigenvalues -- 1.29952 1.30209 1.30702 1.31599 1.31902 Alpha virt. eigenvalues -- 1.32076 1.32590 1.33176 1.33994 1.34512 Alpha virt. eigenvalues -- 1.34697 1.35494 1.35856 1.36633 1.37553 Alpha virt. eigenvalues -- 1.37808 1.37998 1.38699 1.38929 1.39449 Alpha virt. eigenvalues -- 1.39722 1.40555 1.41261 1.41956 1.42383 Alpha virt. eigenvalues -- 1.43101 1.43524 1.44966 1.45580 1.45977 Alpha virt. eigenvalues -- 1.46237 1.47382 1.47735 1.48440 1.48765 Alpha virt. eigenvalues -- 1.49283 1.50018 1.50291 1.51065 1.51933 Alpha virt. eigenvalues -- 1.52608 1.53224 1.53591 1.54435 1.54890 Alpha virt. eigenvalues -- 1.55638 1.55941 1.57220 1.57781 1.58375 Alpha virt. eigenvalues -- 1.58763 1.59584 1.59711 1.61678 1.62227 Alpha virt. eigenvalues -- 1.62414 1.63961 1.64393 1.65394 1.65623 Alpha virt. eigenvalues -- 1.66479 1.66826 1.66949 1.68142 1.68584 Alpha virt. eigenvalues -- 1.69933 1.70964 1.72915 1.73040 1.73494 Alpha virt. eigenvalues -- 1.75087 1.75664 1.76499 1.77815 1.78366 Alpha virt. eigenvalues -- 1.79506 1.81199 1.81293 1.82271 1.83531 Alpha virt. eigenvalues -- 1.83983 1.84341 1.84913 1.86143 1.86964 Alpha virt. eigenvalues -- 1.88058 1.88144 1.89527 1.90057 1.90303 Alpha virt. eigenvalues -- 1.90918 1.91467 1.92559 1.94114 1.94677 Alpha virt. eigenvalues -- 1.95759 1.97162 1.97385 1.97818 1.99413 Alpha virt. eigenvalues -- 1.99743 2.00341 2.02681 2.03248 2.03993 Alpha virt. eigenvalues -- 2.04457 2.05695 2.06526 2.06839 2.07600 Alpha virt. eigenvalues -- 2.09889 2.10795 2.12158 2.13002 2.13647 Alpha virt. eigenvalues -- 2.14449 2.15016 2.16338 2.16583 2.16823 Alpha virt. eigenvalues -- 2.17418 2.17947 2.18580 2.18611 2.19265 Alpha virt. eigenvalues -- 2.19932 2.20779 2.21797 2.23548 2.24127 Alpha virt. eigenvalues -- 2.25109 2.25965 2.26107 2.27470 2.28239 Alpha virt. eigenvalues -- 2.28875 2.30190 2.30506 2.32005 2.32830 Alpha virt. eigenvalues -- 2.33863 2.34392 2.34799 2.36835 2.37059 Alpha virt. eigenvalues -- 2.37786 2.39137 2.40435 2.41022 2.41611 Alpha virt. eigenvalues -- 2.43017 2.45219 2.46112 2.48225 2.49120 Alpha virt. eigenvalues -- 2.50012 2.50912 2.52371 2.53668 2.54420 Alpha virt. eigenvalues -- 2.54908 2.56407 2.57662 2.58652 2.59149 Alpha virt. eigenvalues -- 2.60245 2.62328 2.63488 2.64134 2.65070 Alpha virt. eigenvalues -- 2.65599 2.66510 2.66754 2.67659 2.68447 Alpha virt. eigenvalues -- 2.69056 2.70311 2.70710 2.71648 2.71970 Alpha virt. eigenvalues -- 2.72716 2.73718 2.74055 2.74886 2.75298 Alpha virt. eigenvalues -- 2.75799 2.76346 2.76414 2.76772 2.78028 Alpha virt. eigenvalues -- 2.78404 2.78824 2.80345 2.80477 2.81746 Alpha virt. eigenvalues -- 2.82556 2.83040 2.83211 2.83513 2.84344 Alpha virt. eigenvalues -- 2.85322 2.85626 2.85951 2.86436 2.86597 Alpha virt. eigenvalues -- 2.87835 2.88333 2.89340 2.90280 2.90532 Alpha virt. eigenvalues -- 2.91623 2.92207 2.92481 2.93170 2.93672 Alpha virt. eigenvalues -- 2.95548 2.95884 2.96171 2.96626 2.97652 Alpha virt. eigenvalues -- 2.97921 2.98418 2.99426 2.99809 3.00812 Alpha virt. eigenvalues -- 3.00905 3.01564 3.02284 3.02483 3.02853 Alpha virt. eigenvalues -- 3.03193 3.03654 3.03824 3.04528 3.05298 Alpha virt. eigenvalues -- 3.05873 3.06554 3.07057 3.07293 3.07821 Alpha virt. eigenvalues -- 3.08057 3.09230 3.10073 3.10651 3.11723 Alpha virt. eigenvalues -- 3.12274 3.12923 3.13203 3.13419 3.13858 Alpha virt. eigenvalues -- 3.14498 3.14979 3.15810 3.16316 3.16782 Alpha virt. eigenvalues -- 3.17618 3.18086 3.18212 3.19485 3.20158 Alpha virt. eigenvalues -- 3.20703 3.21438 3.21650 3.22051 3.22401 Alpha virt. eigenvalues -- 3.23883 3.24156 3.25069 3.25583 3.26907 Alpha virt. eigenvalues -- 3.27022 3.27104 3.27448 3.28175 3.28613 Alpha virt. eigenvalues -- 3.29244 3.30194 3.30477 3.30810 3.31629 Alpha virt. eigenvalues -- 3.32325 3.33551 3.33838 3.34391 3.34678 Alpha virt. eigenvalues -- 3.35351 3.36251 3.36810 3.37508 3.38237 Alpha virt. eigenvalues -- 3.39048 3.39563 3.39803 3.40309 3.41666 Alpha virt. eigenvalues -- 3.42350 3.42655 3.44021 3.44455 3.44977 Alpha virt. eigenvalues -- 3.45039 3.45736 3.46154 3.46492 3.47234 Alpha virt. eigenvalues -- 3.48223 3.48938 3.49659 3.49842 3.50063 Alpha virt. eigenvalues -- 3.51090 3.51360 3.51896 3.52798 3.53197 Alpha virt. eigenvalues -- 3.53973 3.54796 3.55610 3.55752 3.57483 Alpha virt. eigenvalues -- 3.57894 3.58867 3.59282 3.60175 3.60687 Alpha virt. eigenvalues -- 3.61906 3.62097 3.62738 3.63280 3.64669 Alpha virt. eigenvalues -- 3.64800 3.66081 3.66928 3.67493 3.67710 Alpha virt. eigenvalues -- 3.69370 3.69812 3.70138 3.70749 3.71887 Alpha virt. eigenvalues -- 3.72318 3.73260 3.73693 3.74305 3.75024 Alpha virt. eigenvalues -- 3.76031 3.76355 3.77244 3.77575 3.78731 Alpha virt. eigenvalues -- 3.79129 3.80108 3.80237 3.80684 3.80986 Alpha virt. eigenvalues -- 3.81284 3.82951 3.83378 3.84437 3.84656 Alpha virt. eigenvalues -- 3.85203 3.85901 3.86026 3.87208 3.87768 Alpha virt. eigenvalues -- 3.87840 3.88429 3.89182 3.89259 3.90720 Alpha virt. eigenvalues -- 3.91367 3.91726 3.92424 3.93324 3.94684 Alpha virt. eigenvalues -- 3.94950 3.96079 3.96375 3.97436 3.97870 Alpha virt. eigenvalues -- 3.98519 3.98789 3.99759 4.01160 4.02449 Alpha virt. eigenvalues -- 4.02911 4.03767 4.04122 4.04848 4.05464 Alpha virt. eigenvalues -- 4.06090 4.06904 4.07545 4.08364 4.09245 Alpha virt. eigenvalues -- 4.09632 4.10138 4.10375 4.11659 4.12084 Alpha virt. eigenvalues -- 4.12721 4.13719 4.15284 4.15434 4.15886 Alpha virt. eigenvalues -- 4.16792 4.17113 4.18735 4.19666 4.19927 Alpha virt. eigenvalues -- 4.20469 4.21150 4.21364 4.22416 4.23063 Alpha virt. eigenvalues -- 4.23611 4.23682 4.24289 4.24781 4.25361 Alpha virt. eigenvalues -- 4.26048 4.27106 4.27210 4.27930 4.28702 Alpha virt. eigenvalues -- 4.29134 4.30129 4.30946 4.31216 4.32777 Alpha virt. eigenvalues -- 4.33370 4.34378 4.34980 4.35883 4.36836 Alpha virt. eigenvalues -- 4.37818 4.38043 4.38740 4.40823 4.41633 Alpha virt. eigenvalues -- 4.42842 4.43769 4.44683 4.45292 4.47447 Alpha virt. eigenvalues -- 4.48942 4.49858 4.50144 4.50726 4.51284 Alpha virt. eigenvalues -- 4.52206 4.52431 4.53218 4.53773 4.55348 Alpha virt. eigenvalues -- 4.56791 4.57130 4.59433 4.60035 4.61843 Alpha virt. eigenvalues -- 4.62197 4.63609 4.64924 4.65601 4.66620 Alpha virt. eigenvalues -- 4.68198 4.68429 4.68832 4.70610 4.70931 Alpha virt. eigenvalues -- 4.71169 4.71428 4.72179 4.72901 4.73370 Alpha virt. eigenvalues -- 4.74309 4.75820 4.76626 4.77141 4.78128 Alpha virt. eigenvalues -- 4.80273 4.80869 4.81558 4.82612 4.85133 Alpha virt. eigenvalues -- 4.86686 4.87579 4.88571 4.90382 4.90591 Alpha virt. eigenvalues -- 4.91523 4.93371 4.94268 4.95808 4.95822 Alpha virt. eigenvalues -- 4.95967 4.97282 4.97956 4.99710 5.00196 Alpha virt. eigenvalues -- 5.01600 5.02371 5.03004 5.04753 5.05097 Alpha virt. eigenvalues -- 5.07545 5.10972 5.11520 5.12570 5.12951 Alpha virt. eigenvalues -- 5.14166 5.14480 5.16687 5.17645 5.18546 Alpha virt. eigenvalues -- 5.19621 5.20587 5.22566 5.23228 5.24927 Alpha virt. eigenvalues -- 5.25719 5.26421 5.27148 5.29384 5.30301 Alpha virt. eigenvalues -- 5.30839 5.31522 5.32443 5.33561 5.34804 Alpha virt. eigenvalues -- 5.35851 5.36846 5.38126 5.38271 5.40433 Alpha virt. eigenvalues -- 5.42166 5.42978 5.44628 5.45795 5.47813 Alpha virt. eigenvalues -- 5.50375 5.51616 5.52776 5.53485 5.54376 Alpha virt. eigenvalues -- 5.54949 5.56099 5.57729 5.59287 5.60827 Alpha virt. eigenvalues -- 5.62049 5.63649 5.64492 5.66983 5.68321 Alpha virt. eigenvalues -- 5.69555 5.70467 5.73355 5.75532 5.76037 Alpha virt. eigenvalues -- 5.78995 5.81041 5.84653 5.87054 5.89034 Alpha virt. eigenvalues -- 5.92837 5.94124 5.97538 6.01703 6.05374 Alpha virt. eigenvalues -- 6.05871 6.09518 6.10247 6.20331 6.23395 Alpha virt. eigenvalues -- 6.25619 6.31568 6.34507 6.41542 6.43217 Alpha virt. eigenvalues -- 6.49461 6.58489 6.66615 6.69307 6.78762 Alpha virt. eigenvalues -- 6.81844 6.84416 6.85490 6.88977 6.90689 Alpha virt. eigenvalues -- 6.91174 6.93387 7.10471 7.16505 7.28472 Alpha virt. eigenvalues -- 7.29446 7.42087 7.47231 7.48675 7.57851 Alpha virt. eigenvalues -- 8.13225 8.13298 8.16954 8.19591 8.27303 Alpha virt. eigenvalues -- 10.78290 10.82275 10.97435 22.64097 22.79996 Alpha virt. eigenvalues -- 23.00058 23.06349 23.11332 23.13594 23.15131 Alpha virt. eigenvalues -- 23.20670 23.22504 23.25767 23.27996 23.29998 Alpha virt. eigenvalues -- 23.35010 23.41077 23.50070 23.55563 24.02158 Alpha virt. eigenvalues -- 24.05893 24.83355 44.24849 44.31399 44.44220 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.349312 0.032445 0.249373 -0.272053 0.144093 0.300676 2 C 0.032445 6.378534 -0.413649 0.338469 -0.289269 0.155621 3 C 0.249373 -0.413649 5.842347 -0.025327 0.297716 -0.275887 4 C -0.272053 0.338469 -0.025327 5.521310 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0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H 0.000000 0.000001 0.000000 -0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.001954 0.000839 -0.000075 0.000399 0.000106 25 C 0.001835 -0.000301 0.000106 -0.000448 -0.000029 26 C 0.013165 -0.005752 0.000503 -0.002551 -0.001401 27 C -0.050405 0.001827 -0.001072 0.002774 0.001298 28 H -0.000134 0.000022 0.000000 -0.000003 -0.000001 29 C -0.081551 -0.007324 -0.000925 0.004605 0.003550 30 H -0.000073 -0.000089 0.000002 -0.000029 0.000007 31 C 0.404445 -0.056186 0.003180 -0.008466 -0.007178 32 H 0.010475 -0.000436 -0.000214 0.000165 0.000121 33 H -0.007728 0.003548 -0.000500 0.001563 0.000972 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000016 -0.000016 0.000000 0.000000 -0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.812982 0.230699 -0.027200 -0.036597 -0.036283 38 C 0.230699 4.763996 0.404165 0.408950 0.410045 39 H -0.027200 0.404165 0.517309 -0.018855 -0.018529 40 H -0.036597 0.408950 -0.018855 0.540731 -0.031907 41 H -0.036283 0.410045 -0.018529 -0.031907 0.538300 Mulliken charges: 1 1 C -0.186167 2 C -0.046285 3 C 0.169227 4 C -0.188461 5 C -0.137858 6 C -0.182898 7 C 0.206845 8 O -0.363961 9 C 0.028017 10 C -0.181227 11 C 0.026924 12 C 0.102559 13 O -0.386932 14 H 0.146313 15 H 0.108273 16 H 0.148519 17 H 0.108590 18 H 0.102880 19 H 0.099137 20 H 0.084796 21 H 0.144657 22 H 0.087308 23 H 0.178271 24 C 0.002263 25 C -0.063351 26 C -0.149987 27 C -0.189209 28 H 0.144550 29 C -0.149497 30 H 0.160189 31 C 0.312205 32 H 0.152321 33 H 0.154032 34 H 0.232666 35 Cl -0.822240 36 H 0.110643 37 O -0.231747 38 C -0.154066 39 H 0.142104 40 H 0.139661 41 H 0.140936 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039854 2 C -0.046285 3 C 0.169227 4 C -0.080188 5 C 0.010661 6 C -0.038241 7 C 0.317488 8 O -0.363961 9 C 0.214462 10 C 0.030243 11 C 0.111720 12 C 0.280830 13 O -0.154266 24 C 0.002263 25 C 0.081199 26 C 0.010203 27 C -0.036888 29 C 0.004535 31 C 0.312205 35 Cl -0.822240 37 O -0.231747 38 C 0.268635 Electronic spatial extent (au): = 8743.9166 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.8847 Y= 16.4680 Z= 3.3704 Tot= 18.5667 Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.2071 YY= -174.7663 ZZ= -135.7071 XY= -14.5204 XZ= 11.1179 YZ= -14.3336 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 40.6864 YY= -39.8728 ZZ= -0.8136 XY= -14.5204 XZ= 11.1179 YZ= -14.3336 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -362.9222 YYY= 402.2097 ZZZ= 27.7371 XYY= 46.1742 XXY= 80.1836 XXZ= -2.7316 XZZ= -25.3300 YZZ= 70.9338 YYZ= 53.9754 XYZ= 18.7952 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5991.5436 YYYY= -3904.7018 ZZZZ= -598.2877 XXXY= -167.6440 XXXZ= 403.7355 YYYX= -184.7414 YYYZ= -149.5929 ZZZX= -28.3045 ZZZY= -16.5473 XXYY= -1846.9222 XXZZ= -1389.4585 YYZZ= -669.1464 XXYZ= -44.0111 YYXZ= 3.9536 ZZXY= 3.1932 N-N= 1.902164758284D+03 E-N=-7.049889546753D+03 KE= 1.378343691555D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 591.521 30.229 366.634 26.140 -32.673 286.046 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53983 LenP2D= 109377. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023194 0.000026135 -0.000001868 2 6 -0.000009367 0.000002822 -0.000016419 3 6 0.000003020 -0.000009544 0.000003262 4 6 0.000009031 0.000013961 0.000032778 5 6 -0.000004944 0.000038217 0.000046670 6 6 -0.000019102 0.000051976 0.000030169 7 6 -0.000019801 -0.000010302 -0.000047281 8 8 -0.000076842 0.000019252 -0.000089878 9 6 0.000042383 -0.000014683 -0.000023938 10 6 0.000049608 -0.000037964 0.000022093 11 6 -0.000001760 0.000010128 -0.000002998 12 6 -0.000007162 -0.000001962 -0.000011675 13 8 0.000012806 -0.000034292 -0.000009751 14 1 -0.000034405 0.000037345 -0.000015549 15 1 0.000020478 0.000003097 0.000045382 16 1 -0.000000717 0.000055315 0.000071999 17 1 0.000086813 -0.000043905 0.000074075 18 1 0.000078344 -0.000065339 -0.000029276 19 1 0.000051979 -0.000072699 -0.000035429 20 1 -0.000002875 0.000034059 0.000029025 21 1 -0.000028608 0.000069720 0.000042472 22 1 0.000010953 0.000002432 0.000063298 23 1 -0.000007810 -0.000013982 -0.000026978 24 6 -0.000009220 0.000001096 -0.000011692 25 6 -0.000001328 -0.000017599 -0.000030983 26 6 -0.000008158 0.000020446 0.000007240 27 6 -0.000005627 -0.000021586 -0.000033889 28 1 -0.000002373 -0.000032535 -0.000047240 29 6 -0.000012365 0.000018658 0.000006779 30 1 -0.000013990 0.000035846 0.000024533 31 6 -0.000004059 -0.000001815 -0.000014992 32 1 0.000000724 -0.000036123 -0.000050642 33 1 -0.000011655 0.000034200 0.000022775 34 1 0.000016065 -0.000033653 -0.000005083 35 17 0.000022026 -0.000041208 0.000007051 36 1 -0.000054647 -0.000044125 -0.000015646 37 8 -0.000005647 -0.000003366 -0.000020773 38 6 -0.000008629 0.000014500 -0.000002356 39 1 -0.000006161 0.000003415 -0.000008954 40 1 -0.000012234 0.000004034 0.000025685 41 1 -0.000011552 0.000040028 -0.000001994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089878 RMS 0.000032252 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 40 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09989 NET REACTION COORDINATE UP TO THIS POINT = 4.59619 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.082868 -0.295471 0.361077 2 6 0 2.877930 -0.308995 -0.331487 3 6 0 2.206110 -1.527941 -0.495828 4 6 0 2.728743 -2.707281 0.029297 5 6 0 3.939051 -2.672284 0.710971 6 6 0 4.618076 -1.470279 0.880605 7 6 0 2.267333 0.923094 -0.946699 8 8 0 3.118023 2.051749 -0.759190 9 6 0 2.386677 3.152784 -0.221721 10 6 0 1.233094 2.527168 0.545958 11 6 0 0.857788 1.358344 -0.401014 12 6 0 0.084765 0.350423 0.323844 13 8 0 1.020578 -1.470783 -1.150945 14 1 0 4.598796 0.644807 0.485682 15 1 0 2.181880 -3.630707 -0.099133 16 1 0 4.349337 -3.589566 1.111772 17 1 0 0.396169 3.202735 0.703497 18 1 0 1.571454 2.148856 1.510229 19 1 0 3.059543 3.731658 0.408197 20 1 0 0.291798 1.765084 -1.234456 21 1 0 5.558775 -1.446487 1.412999 22 1 0 2.014385 3.792061 -1.028549 23 1 0 0.635181 -0.222445 1.060414 24 6 0 -1.283999 0.158753 0.296424 25 6 0 -1.860057 -0.784357 1.200427 26 6 0 -2.151995 0.842690 -0.600480 27 6 0 -3.202696 -1.009629 1.222246 28 1 0 -1.208305 -1.322318 1.873306 29 6 0 -3.497980 0.610453 -0.596843 30 1 0 -1.746413 1.553390 -1.303954 31 6 0 -4.041026 -0.320127 0.319462 32 1 0 -3.649850 -1.718401 1.903043 33 1 0 -4.136272 1.133694 -1.289560 34 1 0 0.465919 -2.294481 -1.005413 35 17 0 -0.775119 -3.780745 -0.678017 36 1 0 2.139775 0.746487 -2.017934 37 8 0 -5.327097 -0.611221 0.395548 38 6 0 -6.268631 0.017067 -0.494121 39 1 0 -7.233984 -0.395941 -0.225604 40 1 0 -6.268893 1.095275 -0.346023 41 1 0 -6.031733 -0.227115 -1.528031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389857 0.000000 3 C 2.403225 1.401492 0.000000 4 C 2.785777 2.429855 1.392747 0.000000 5 C 2.406729 2.792459 2.401868 1.389514 0.000000 6 C 1.391593 2.417821 2.777675 2.413395 1.390922 7 C 2.547812 1.506439 2.492911 3.787491 4.297587 8 O 2.774053 2.411160 3.703395 4.839589 5.015172 9 C 3.886796 3.498184 4.692220 5.875405 6.100098 10 C 4.015306 3.393998 4.298371 5.468397 5.863764 11 C 3.703650 2.620273 3.187099 4.496103 5.193905 12 C 4.050110 2.943817 2.949613 4.053015 4.913465 13 O 3.611812 2.339021 1.355703 2.416552 3.664399 14 H 1.079737 2.130465 3.377742 3.865472 3.389559 15 H 3.866438 3.401800 2.139995 1.080865 2.159281 16 H 3.389043 3.874297 3.380546 2.139276 1.081842 17 H 5.093766 4.422961 5.205148 6.389346 6.860606 18 H 3.688155 3.337639 4.236259 5.207163 5.430260 19 H 4.155380 4.111812 5.404535 6.458555 6.471142 20 H 4.600416 3.435875 3.879971 5.247650 6.064435 21 H 2.147017 3.394709 3.858837 3.393127 2.149169 22 H 4.787233 4.248561 5.350044 6.623503 6.965488 23 H 3.518657 2.640985 2.567883 3.408902 4.127878 24 C 5.386442 4.234940 3.956445 4.938381 5.955407 25 C 6.021783 5.002125 4.468099 5.111386 6.118291 26 C 6.410423 5.167097 4.962250 6.067992 7.153726 27 C 7.370961 6.314981 5.698737 6.283878 7.350536 28 H 5.598014 4.752394 4.160926 4.562767 5.446898 29 C 7.694645 6.447327 6.092583 7.083184 8.233843 30 H 6.338070 5.079245 5.076427 6.321226 7.364832 31 C 8.124038 6.949519 6.414843 7.184182 8.328718 32 H 8.012323 7.042121 6.331124 6.721255 7.740953 33 H 8.504198 7.224839 6.923880 7.976272 9.148685 34 H 4.352660 3.195955 1.968635 2.522182 3.892474 35 Cl 6.068516 5.051524 3.741128 3.732247 5.037993 36 H 3.243606 2.122032 2.737559 4.057900 4.729938 37 O 9.415323 8.242717 7.640950 8.332116 9.497840 38 C 10.391467 9.153817 8.614423 9.415349 10.624577 39 H 11.332494 10.112842 9.511562 10.230503 11.440962 40 H 10.468673 9.254003 8.872958 9.775365 10.932239 41 H 10.289730 8.990023 8.403549 9.237014 10.507545 6 7 8 9 10 6 C 0.000000 7 C 3.820114 0.000000 8 O 4.164586 1.425726 0.000000 9 C 5.250427 2.347627 1.426891 0.000000 10 C 5.248779 2.422959 2.341450 1.520355 0.000000 11 C 4.876825 1.572906 2.391185 2.364247 1.550407 12 C 4.916894 2.589562 3.642544 3.667378 2.471076 13 O 4.131487 2.706800 4.118372 4.909894 4.348363 14 H 2.151726 2.750432 2.392046 3.418163 3.856795 15 H 3.400351 4.632793 5.796753 6.787689 6.263846 16 H 2.148729 5.379232 6.069685 7.147694 6.888073 17 H 6.300233 3.379522 3.297379 2.195597 1.087039 18 H 4.772471 2.832532 2.748011 2.161506 1.089690 19 H 5.450903 3.217355 2.046535 1.088413 2.192188 20 H 5.801530 2.166677 2.880208 2.709217 2.153296 21 H 1.081168 4.692194 4.786788 5.821324 5.937442 22 H 6.173840 2.881259 2.078282 1.094645 2.165511 23 H 4.177664 2.829254 3.827195 4.012951 2.860513 24 C 6.150570 3.839471 4.906685 4.765140 3.465172 25 C 6.522192 4.955894 6.055153 5.963080 4.578440 26 C 7.305978 4.433599 5.409261 5.106812 3.951027 27 C 7.841773 6.193623 7.297233 7.117009 5.713365 28 H 5.912196 5.007431 6.085349 6.110611 4.747718 29 C 8.507801 5.784374 6.773122 6.421320 5.230952 30 H 7.377100 4.078611 4.920149 4.561986 3.639764 31 C 8.753159 6.553179 7.618482 7.325937 5.997894 32 H 8.334600 7.078954 8.191803 8.042557 6.611331 33 H 9.387700 6.416235 7.331365 6.911285 5.843029 34 H 4.634305 3.687998 5.097450 5.828909 5.122852 35 Cl 6.070759 5.608458 7.012926 7.634067 6.732073 36 H 4.411072 1.093163 2.060367 3.012906 3.250605 37 O 9.993985 7.863276 8.929998 8.605292 7.273803 38 C 11.073504 8.595837 9.608302 9.209847 7.978613 39 H 11.951955 9.619504 10.650819 10.254295 8.990622 40 H 11.252235 8.559066 9.444561 8.897622 7.689328 41 H 10.989332 8.398537 9.460569 9.165139 8.041469 11 12 13 14 15 11 C 0.000000 12 C 1.462493 0.000000 13 O 2.931358 2.523398 0.000000 14 H 3.910308 4.526513 4.467428 0.000000 15 H 5.170587 4.519534 2.668370 4.946060 0.000000 16 H 6.241894 5.859259 4.548599 4.287672 2.483113 17 H 2.198822 2.894269 5.066618 4.924684 7.108369 18 H 2.187939 2.617655 4.526268 3.532232 6.030424 19 H 3.336940 4.504350 5.801181 3.450210 7.431830 20 H 1.086466 2.114811 3.317972 4.771177 5.828887 21 H 5.766888 5.863440 5.212449 2.480925 4.296601 22 H 2.766676 4.171003 5.357253 4.344799 7.482603 23 H 2.164305 1.083361 2.568460 4.097888 3.918300 24 C 2.551997 1.382391 3.171962 5.905874 5.150610 25 C 3.813457 2.416290 3.781295 6.653581 5.111538 26 C 3.060144 2.469777 3.964895 6.840474 6.248608 27 C 4.972906 3.669369 4.866286 8.008930 6.132678 28 H 4.077648 2.621245 3.759795 6.286294 4.551102 29 C 4.423845 3.708280 5.005591 8.168893 7.106051 30 H 2.763188 2.729482 4.101863 6.655073 6.614978 31 C 5.228262 4.179929 5.394992 8.695128 7.061141 32 H 5.924005 4.552061 5.585791 8.696771 6.455594 33 H 5.077461 4.586256 5.778895 8.927032 8.002230 34 H 3.723169 2.984580 1.003645 5.286156 2.356133 35 Cl 5.399383 4.337012 2.963800 7.058234 3.016863 36 H 2.152276 3.140677 2.630696 3.510728 4.779477 37 O 6.539609 5.497104 6.589648 10.005452 8.108436 38 C 7.252140 6.414502 7.468447 10.929549 9.212677 39 H 8.281609 7.377197 8.375520 11.899737 9.956816 40 H 7.131746 6.432146 7.769746 10.908772 9.685630 41 H 7.158864 6.416739 7.171052 10.854650 9.004977 16 17 18 19 20 16 H 0.000000 17 H 7.869535 0.000000 18 H 6.387871 1.772786 0.000000 19 H 7.467189 2.731396 2.436010 0.000000 20 H 7.116227 2.415242 3.052555 3.771755 0.000000 21 H 2.479167 6.983636 5.369794 5.836864 6.712992 22 H 8.032521 2.442521 3.056419 1.777707 2.668021 23 H 5.013491 3.452010 2.588824 4.683785 3.055259 24 C 6.815362 3.500643 3.686115 5.625345 2.721586 25 C 6.814222 4.608079 4.524929 6.724915 4.130228 26 C 8.052578 3.709893 4.474956 6.043484 2.687910 27 C 7.981320 5.564615 5.731620 7.896716 5.093713 28 H 6.050432 4.941547 4.461831 6.775230 4.630394 29 C 9.063107 4.855431 5.701368 7.331653 4.012747 30 H 8.333300 3.367619 4.391178 5.547390 2.050354 31 C 9.039644 5.678621 6.246097 8.175752 5.053329 32 H 8.253142 6.482805 6.509378 8.772324 6.124962 33 H 10.004056 5.366211 6.437974 7.836552 4.473197 34 H 4.608758 5.757137 5.224357 6.711150 4.069748 35 Cl 5.431385 7.214533 6.742032 8.504157 5.674870 36 H 5.786067 4.059495 3.838953 3.955165 2.250866 37 O 10.149723 6.884538 7.513357 9.444389 6.314722 38 C 11.328192 7.483471 8.368326 10.081032 6.829560 39 H 12.089711 8.487221 9.328710 11.108352 7.894631 40 H 11.696995 7.068658 8.125684 9.723121 6.654369 41 H 11.226809 7.619810 8.525533 10.103077 6.636421 21 22 23 24 25 21 H 0.000000 22 H 6.779841 0.000000 23 H 5.085703 4.730985 0.000000 24 C 7.116677 5.082895 2.100534 0.000000 25 C 7.451354 6.397127 2.561554 1.427767 0.000000 26 C 8.291587 5.122573 3.414884 1.423245 2.444540 27 C 8.774429 7.439102 3.921116 2.429745 1.361581 28 H 6.783854 6.705472 2.295420 2.164684 1.080254 29 C 9.502383 6.379276 4.530258 2.429747 2.803296 30 H 8.351460 4.385327 3.796816 2.172568 3.427813 31 C 9.727317 7.442797 4.735553 2.798402 2.397548 32 H 9.225663 8.428700 4.616211 3.420845 2.137632 33 H 10.390144 6.705641 5.488921 3.406071 3.880736 34 H 5.701315 6.280468 2.930806 3.282583 3.543498 35 Cl 7.066776 8.077845 4.203878 4.090004 3.699187 36 H 5.316954 3.204703 3.560738 4.174196 5.357237 37 O 10.965176 8.678381 6.011817 4.116955 3.563449 38 C 12.069244 9.118363 7.080718 5.048920 4.790543 39 H 12.939990 10.184125 7.975443 5.998543 5.573466 40 H 12.224911 8.737916 7.168032 5.112629 5.036106 41 H 12.019833 9.007955 7.151769 5.100834 5.015763 26 27 28 29 30 26 C 0.000000 27 C 2.803104 0.000000 28 H 3.420151 2.121144 0.000000 29 C 1.365878 2.453761 3.883279 0.000000 30 H 1.079104 3.882205 4.319055 2.111190 0.000000 31 C 2.401432 1.411818 3.382769 1.414388 3.377987 32 H 3.882060 1.079717 2.473644 3.419950 4.961101 33 H 2.120582 3.431409 4.960717 1.077522 2.426474 34 H 4.106007 4.480184 3.469172 4.931336 4.448557 35 Cl 4.824723 4.145264 3.569421 5.167512 5.457857 36 H 4.520810 6.490355 5.534559 5.815693 4.032781 37 O 3.631418 2.314139 4.433269 2.413088 4.516098 38 C 4.199959 3.660598 5.745047 2.835343 4.844231 39 H 5.244173 4.327142 6.447667 3.886949 5.922513 40 H 4.132480 4.036292 6.031561 2.824168 4.645463 41 H 4.130036 4.022412 6.002835 2.826399 4.645898 31 32 33 34 35 31 C 0.000000 32 H 2.148469 0.000000 33 H 2.170626 4.308569 0.000000 34 H 5.095677 5.072529 5.745720 0.000000 35 Cl 4.861788 4.379408 5.985235 1.963758 0.000000 36 H 6.693533 7.414142 6.330026 3.615865 5.548676 37 O 1.320796 2.512279 2.702292 6.193149 5.649683 38 C 2.395379 3.951741 2.535061 7.138547 6.681008 39 H 3.240034 4.373334 3.614914 7.968755 7.306059 40 H 2.722063 4.453589 2.332340 7.568550 7.353050 41 H 2.717498 4.435039 2.345515 6.838612 6.401780 36 37 38 39 40 36 H 0.000000 37 O 7.963820 0.000000 38 C 8.576442 1.439703 0.000000 39 H 9.611709 2.017026 1.083781 0.000000 40 H 8.580363 2.085434 1.088332 1.780345 0.000000 41 H 8.243873 2.084276 1.088447 1.780513 1.789443 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3912935 0.1591829 0.1220868 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1902.1188349655 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1902.0276486221 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53975 LenP2D= 109367. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.03D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000261 -0.000986 -0.002369 Rot= 1.000000 0.000465 0.000061 -0.000095 Ang= 0.05 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26964012. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 2978. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2547 493. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 2988. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 2529 1518. Error on total polarization charges = 0.01951 SCF Done: E(RB3LYP) = -1383.68688106 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.61400697D+02 **** Warning!!: The smallest alpha delta epsilon is 0.97823606D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41729 -19.20681 -19.15088 -19.14218 -10.29313 Alpha occ. eigenvalues -- -10.25785 -10.24699 -10.24139 -10.23718 -10.22803 Alpha occ. eigenvalues -- -10.22523 -10.22106 -10.21931 -10.21330 -10.21008 Alpha occ. eigenvalues -- -10.20412 -10.19563 -10.18360 -10.17847 -10.17730 Alpha occ. eigenvalues -- -10.17332 -10.17133 -9.35009 -7.10642 -7.10569 Alpha occ. eigenvalues -- -7.10564 -1.11933 -1.05950 -1.05442 -0.90515 Alpha occ. eigenvalues -- -0.86177 -0.85148 -0.80250 -0.79660 -0.78840 Alpha occ. eigenvalues -- -0.75335 -0.74394 -0.72938 -0.70946 -0.69018 Alpha occ. eigenvalues -- -0.65695 -0.63914 -0.62898 -0.61103 -0.60824 Alpha occ. eigenvalues -- -0.57791 -0.57023 -0.54654 -0.54489 -0.52765 Alpha occ. eigenvalues -- -0.51065 -0.50327 -0.49769 -0.49202 -0.47914 Alpha occ. eigenvalues -- -0.47433 -0.46654 -0.45571 -0.44567 -0.44346 Alpha occ. eigenvalues -- -0.43529 -0.43278 -0.42406 -0.42075 -0.41497 Alpha occ. eigenvalues -- -0.40301 -0.39495 -0.38739 -0.37925 -0.37301 Alpha occ. eigenvalues -- -0.36795 -0.36227 -0.35730 -0.34685 -0.34244 Alpha occ. eigenvalues -- -0.33774 -0.30152 -0.28241 -0.27594 -0.25914 Alpha occ. eigenvalues -- -0.25579 -0.25028 -0.24931 -0.23157 Alpha virt. eigenvalues -- -0.13375 -0.04296 -0.01868 -0.00757 -0.00250 Alpha virt. eigenvalues -- 0.03104 0.04152 0.04496 0.05102 0.05745 Alpha virt. eigenvalues -- 0.06446 0.07256 0.07524 0.08630 0.08867 Alpha virt. eigenvalues -- 0.09212 0.09633 0.09785 0.10460 0.10980 Alpha virt. eigenvalues -- 0.11400 0.11796 0.12121 0.12316 0.12894 Alpha virt. eigenvalues -- 0.13536 0.13924 0.14384 0.14493 0.15289 Alpha virt. eigenvalues -- 0.16020 0.16598 0.17240 0.17796 0.18313 Alpha virt. eigenvalues -- 0.18866 0.19556 0.19719 0.19954 0.20406 Alpha virt. eigenvalues -- 0.21220 0.21342 0.21689 0.21919 0.22567 Alpha virt. eigenvalues -- 0.23024 0.23033 0.23827 0.24235 0.24654 Alpha virt. eigenvalues -- 0.24998 0.25411 0.25765 0.26990 0.27331 Alpha virt. eigenvalues -- 0.27750 0.27990 0.28706 0.29053 0.29835 Alpha virt. eigenvalues -- 0.30107 0.30950 0.31132 0.31936 0.32130 Alpha virt. eigenvalues -- 0.32497 0.33378 0.33488 0.33557 0.33961 Alpha virt. eigenvalues -- 0.34675 0.35259 0.35338 0.35812 0.36257 Alpha virt. eigenvalues -- 0.36896 0.37259 0.37299 0.37603 0.38022 Alpha virt. eigenvalues -- 0.38596 0.38793 0.39278 0.39457 0.39860 Alpha virt. eigenvalues -- 0.40249 0.40747 0.40990 0.41272 0.41756 Alpha virt. eigenvalues -- 0.42310 0.42377 0.42836 0.42942 0.43356 Alpha virt. eigenvalues -- 0.43511 0.44079 0.44247 0.44445 0.44958 Alpha virt. eigenvalues -- 0.45452 0.45861 0.45955 0.46397 0.46799 Alpha virt. eigenvalues -- 0.46871 0.47671 0.48477 0.48745 0.48917 Alpha virt. eigenvalues -- 0.49675 0.49872 0.50219 0.50432 0.50791 Alpha virt. eigenvalues -- 0.51540 0.52149 0.52228 0.53226 0.53609 Alpha virt. eigenvalues -- 0.54205 0.54832 0.55931 0.57190 0.57962 Alpha virt. eigenvalues -- 0.58342 0.59090 0.59271 0.59890 0.60593 Alpha virt. eigenvalues -- 0.60848 0.61296 0.61503 0.62123 0.63166 Alpha virt. eigenvalues -- 0.63254 0.63839 0.64638 0.65550 0.66118 Alpha virt. eigenvalues -- 0.66543 0.66747 0.67067 0.67550 0.68087 Alpha virt. eigenvalues -- 0.68151 0.68848 0.69580 0.70617 0.71369 Alpha virt. eigenvalues -- 0.71700 0.72178 0.72299 0.73556 0.74068 Alpha virt. eigenvalues -- 0.74518 0.75608 0.75957 0.76510 0.76712 Alpha virt. eigenvalues -- 0.77560 0.78520 0.78778 0.79053 0.79750 Alpha virt. eigenvalues -- 0.80491 0.81226 0.81886 0.82151 0.82878 Alpha virt. eigenvalues -- 0.83544 0.84110 0.84943 0.85162 0.86259 Alpha virt. eigenvalues -- 0.86401 0.87428 0.88045 0.88803 0.89107 Alpha virt. eigenvalues -- 0.89946 0.90980 0.91254 0.91808 0.92460 Alpha virt. eigenvalues -- 0.92997 0.93636 0.94037 0.94628 0.94845 Alpha virt. eigenvalues -- 0.95628 0.96413 0.96472 0.97290 0.97336 Alpha virt. eigenvalues -- 0.98058 0.98478 0.99087 0.99656 1.00444 Alpha virt. eigenvalues -- 1.00775 1.01591 1.01989 1.02281 1.02951 Alpha virt. eigenvalues -- 1.04246 1.04610 1.05049 1.05305 1.06126 Alpha virt. eigenvalues -- 1.06384 1.07077 1.07695 1.08211 1.09039 Alpha virt. eigenvalues -- 1.10284 1.10634 1.11261 1.11837 1.13413 Alpha virt. eigenvalues -- 1.13670 1.14327 1.14734 1.15381 1.16245 Alpha virt. eigenvalues -- 1.17153 1.17733 1.18223 1.18581 1.19396 Alpha virt. eigenvalues -- 1.20166 1.20498 1.21233 1.21735 1.22015 Alpha virt. eigenvalues -- 1.22924 1.23753 1.24099 1.24380 1.24919 Alpha virt. eigenvalues -- 1.26445 1.26676 1.26831 1.28426 1.29292 Alpha virt. eigenvalues -- 1.29951 1.30217 1.30706 1.31632 1.31924 Alpha virt. eigenvalues -- 1.32055 1.32556 1.33151 1.34009 1.34515 Alpha virt. eigenvalues -- 1.34699 1.35510 1.35846 1.36643 1.37577 Alpha virt. eigenvalues -- 1.37801 1.37978 1.38719 1.38874 1.39393 Alpha virt. eigenvalues -- 1.39699 1.40568 1.41231 1.41964 1.42406 Alpha virt. eigenvalues -- 1.43110 1.43514 1.44947 1.45576 1.45898 Alpha virt. eigenvalues -- 1.46248 1.47374 1.47721 1.48418 1.48839 Alpha virt. eigenvalues -- 1.49309 1.50101 1.50298 1.51060 1.51912 Alpha virt. eigenvalues -- 1.52612 1.53211 1.53591 1.54397 1.54897 Alpha virt. eigenvalues -- 1.55638 1.55977 1.57238 1.57747 1.58408 Alpha virt. eigenvalues -- 1.58773 1.59581 1.59702 1.61689 1.62247 Alpha virt. eigenvalues -- 1.62475 1.63970 1.64404 1.65360 1.65633 Alpha virt. eigenvalues -- 1.66474 1.66833 1.67000 1.68137 1.68603 Alpha virt. eigenvalues -- 1.69913 1.71021 1.72906 1.73046 1.73491 Alpha virt. eigenvalues -- 1.75125 1.75713 1.76497 1.77844 1.78362 Alpha virt. eigenvalues -- 1.79543 1.81236 1.81286 1.82276 1.83523 Alpha virt. eigenvalues -- 1.83946 1.84350 1.84934 1.86105 1.86930 Alpha virt. eigenvalues -- 1.88021 1.88140 1.89546 1.89995 1.90274 Alpha virt. eigenvalues -- 1.90891 1.91462 1.92555 1.94081 1.94654 Alpha virt. eigenvalues -- 1.95800 1.97165 1.97389 1.97792 1.99454 Alpha virt. eigenvalues -- 1.99769 2.00344 2.02707 2.03276 2.03996 Alpha virt. eigenvalues -- 2.04422 2.05616 2.06534 2.06907 2.07592 Alpha virt. eigenvalues -- 2.09850 2.10808 2.12152 2.12966 2.13639 Alpha virt. eigenvalues -- 2.14392 2.15005 2.16315 2.16566 2.16819 Alpha virt. eigenvalues -- 2.17419 2.17955 2.18584 2.18634 2.19270 Alpha virt. eigenvalues -- 2.19957 2.20847 2.21782 2.23524 2.24122 Alpha virt. eigenvalues -- 2.25097 2.25998 2.26096 2.27469 2.28225 Alpha virt. eigenvalues -- 2.28886 2.30228 2.30497 2.31991 2.32851 Alpha virt. eigenvalues -- 2.33871 2.34372 2.34801 2.36844 2.37050 Alpha virt. eigenvalues -- 2.37761 2.39106 2.40434 2.41041 2.41630 Alpha virt. eigenvalues -- 2.43028 2.45221 2.46124 2.48226 2.49137 Alpha virt. eigenvalues -- 2.50016 2.50890 2.52392 2.53676 2.54418 Alpha virt. eigenvalues -- 2.54923 2.56412 2.57665 2.58618 2.59142 Alpha virt. eigenvalues -- 2.60248 2.62290 2.63477 2.64174 2.65052 Alpha virt. eigenvalues -- 2.65576 2.66515 2.66728 2.67653 2.68456 Alpha virt. eigenvalues -- 2.69027 2.70322 2.70707 2.71626 2.71953 Alpha virt. eigenvalues -- 2.72694 2.73706 2.74069 2.74850 2.75277 Alpha virt. eigenvalues -- 2.75830 2.76321 2.76421 2.76753 2.78032 Alpha virt. eigenvalues -- 2.78396 2.78819 2.80343 2.80467 2.81709 Alpha virt. eigenvalues -- 2.82536 2.83076 2.83246 2.83520 2.84367 Alpha virt. eigenvalues -- 2.85333 2.85661 2.85935 2.86426 2.86592 Alpha virt. eigenvalues -- 2.87845 2.88340 2.89378 2.90283 2.90551 Alpha virt. eigenvalues -- 2.91627 2.92211 2.92445 2.93120 2.93653 Alpha virt. eigenvalues -- 2.95547 2.95876 2.96181 2.96627 2.97643 Alpha virt. eigenvalues -- 2.97913 2.98424 2.99383 2.99809 3.00801 Alpha virt. eigenvalues -- 3.00908 3.01602 3.02267 3.02506 3.02822 Alpha virt. eigenvalues -- 3.03199 3.03621 3.03825 3.04535 3.05297 Alpha virt. eigenvalues -- 3.05866 3.06558 3.07062 3.07282 3.07799 Alpha virt. eigenvalues -- 3.08027 3.09270 3.10076 3.10577 3.11677 Alpha virt. eigenvalues -- 3.12280 3.12904 3.13199 3.13430 3.13840 Alpha virt. eigenvalues -- 3.14475 3.14985 3.15801 3.16312 3.16752 Alpha virt. eigenvalues -- 3.17626 3.18056 3.18154 3.19467 3.20189 Alpha virt. eigenvalues -- 3.20703 3.21416 3.21650 3.22059 3.22390 Alpha virt. eigenvalues -- 3.23871 3.24154 3.25063 3.25540 3.26903 Alpha virt. eigenvalues -- 3.27010 3.27154 3.27477 3.28162 3.28605 Alpha virt. eigenvalues -- 3.29242 3.30206 3.30439 3.30816 3.31601 Alpha virt. eigenvalues -- 3.32350 3.33571 3.33835 3.34384 3.34698 Alpha virt. eigenvalues -- 3.35358 3.36259 3.36811 3.37482 3.38257 Alpha virt. eigenvalues -- 3.39018 3.39631 3.39828 3.40276 3.41658 Alpha virt. eigenvalues -- 3.42351 3.42687 3.44060 3.44454 3.44994 Alpha virt. eigenvalues -- 3.45035 3.45737 3.46103 3.46502 3.47244 Alpha virt. eigenvalues -- 3.48262 3.48932 3.49680 3.49864 3.50061 Alpha virt. eigenvalues -- 3.51089 3.51380 3.51895 3.52772 3.53167 Alpha virt. eigenvalues -- 3.53973 3.54792 3.55550 3.55749 3.57473 Alpha virt. eigenvalues -- 3.57911 3.58890 3.59294 3.60136 3.60703 Alpha virt. eigenvalues -- 3.61877 3.62101 3.62723 3.63248 3.64706 Alpha virt. eigenvalues -- 3.64790 3.66049 3.66920 3.67536 3.67692 Alpha virt. eigenvalues -- 3.69385 3.69768 3.70142 3.70742 3.71858 Alpha virt. eigenvalues -- 3.72343 3.73247 3.73685 3.74328 3.75061 Alpha virt. eigenvalues -- 3.76031 3.76378 3.77263 3.77563 3.78717 Alpha virt. eigenvalues -- 3.79131 3.80084 3.80221 3.80687 3.80983 Alpha virt. eigenvalues -- 3.81256 3.82922 3.83354 3.84437 3.84707 Alpha virt. eigenvalues -- 3.85245 3.85919 3.86078 3.87198 3.87748 Alpha virt. eigenvalues -- 3.87804 3.88430 3.89126 3.89266 3.90714 Alpha virt. eigenvalues -- 3.91385 3.91718 3.92348 3.93305 3.94671 Alpha virt. eigenvalues -- 3.94942 3.96104 3.96372 3.97437 3.97851 Alpha virt. eigenvalues -- 3.98515 3.98820 3.99793 4.01166 4.02419 Alpha virt. eigenvalues -- 4.02897 4.03737 4.04093 4.04892 4.05473 Alpha virt. eigenvalues -- 4.06095 4.06883 4.07549 4.08407 4.09251 Alpha virt. eigenvalues -- 4.09633 4.10088 4.10389 4.11669 4.12108 Alpha virt. eigenvalues -- 4.12723 4.13725 4.15285 4.15378 4.15881 Alpha virt. eigenvalues -- 4.16819 4.17096 4.18736 4.19681 4.19949 Alpha virt. eigenvalues -- 4.20484 4.21119 4.21376 4.22440 4.23061 Alpha virt. eigenvalues -- 4.23586 4.23678 4.24340 4.24799 4.25305 Alpha virt. eigenvalues -- 4.26040 4.27155 4.27252 4.27877 4.28708 Alpha virt. eigenvalues -- 4.29182 4.30061 4.30981 4.31201 4.32794 Alpha virt. eigenvalues -- 4.33375 4.34318 4.34992 4.35836 4.36884 Alpha virt. eigenvalues -- 4.37837 4.38057 4.38717 4.40802 4.41594 Alpha virt. eigenvalues -- 4.42888 4.43757 4.44648 4.45288 4.47438 Alpha virt. eigenvalues -- 4.48922 4.49835 4.50088 4.50718 4.51256 Alpha virt. eigenvalues -- 4.52196 4.52428 4.53193 4.53790 4.55327 Alpha virt. eigenvalues -- 4.56722 4.57156 4.59442 4.60093 4.61838 Alpha virt. eigenvalues -- 4.62126 4.63626 4.64879 4.65580 4.66584 Alpha virt. eigenvalues -- 4.68188 4.68428 4.68809 4.70603 4.70927 Alpha virt. eigenvalues -- 4.71204 4.71415 4.72196 4.72906 4.73340 Alpha virt. eigenvalues -- 4.74340 4.75836 4.76609 4.77151 4.78204 Alpha virt. eigenvalues -- 4.80281 4.80869 4.81538 4.82625 4.85230 Alpha virt. eigenvalues -- 4.86672 4.87688 4.88577 4.90413 4.90587 Alpha virt. eigenvalues -- 4.91479 4.93365 4.94233 4.95788 4.95876 Alpha virt. eigenvalues -- 4.95998 4.97264 4.97920 4.99703 5.00178 Alpha virt. eigenvalues -- 5.01611 5.02359 5.03011 5.04761 5.05041 Alpha virt. eigenvalues -- 5.07536 5.10936 5.11531 5.12560 5.12902 Alpha virt. eigenvalues -- 5.14161 5.14484 5.16695 5.17614 5.18512 Alpha virt. eigenvalues -- 5.19608 5.20565 5.22537 5.23181 5.24917 Alpha virt. eigenvalues -- 5.25706 5.26400 5.27169 5.29389 5.30289 Alpha virt. eigenvalues -- 5.30802 5.31542 5.32408 5.33597 5.34800 Alpha virt. eigenvalues -- 5.35802 5.36782 5.38111 5.38233 5.40422 Alpha virt. eigenvalues -- 5.42177 5.42965 5.44648 5.45750 5.47813 Alpha virt. eigenvalues -- 5.50365 5.51643 5.52764 5.53421 5.54392 Alpha virt. eigenvalues -- 5.54939 5.56064 5.57742 5.59270 5.60810 Alpha virt. eigenvalues -- 5.61969 5.63674 5.64471 5.66944 5.68346 Alpha virt. eigenvalues -- 5.69525 5.70479 5.73339 5.75525 5.76060 Alpha virt. eigenvalues -- 5.78999 5.81101 5.84642 5.87072 5.89026 Alpha virt. eigenvalues -- 5.92916 5.94113 5.97577 6.01675 6.05427 Alpha virt. eigenvalues -- 6.05873 6.09517 6.10263 6.20373 6.23268 Alpha virt. eigenvalues -- 6.25603 6.31559 6.34351 6.41583 6.43220 Alpha virt. eigenvalues -- 6.49464 6.58485 6.66602 6.69243 6.78754 Alpha virt. eigenvalues -- 6.81871 6.84430 6.85532 6.88916 6.90681 Alpha virt. eigenvalues -- 6.91170 6.93354 7.10728 7.16495 7.28465 Alpha virt. eigenvalues -- 7.29254 7.42058 7.47221 7.48723 7.57825 Alpha virt. eigenvalues -- 8.13215 8.13292 8.16953 8.19580 8.27299 Alpha virt. eigenvalues -- 10.78290 10.82257 10.97409 22.64182 22.80010 Alpha virt. eigenvalues -- 23.00113 23.06316 23.11343 23.13589 23.15104 Alpha virt. eigenvalues -- 23.20642 23.22504 23.25756 23.27992 23.30084 Alpha virt. eigenvalues -- 23.35021 23.41070 23.50036 23.55552 24.02155 Alpha virt. eigenvalues -- 24.05889 24.83285 44.24835 44.31391 44.44113 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.348009 0.031661 0.250655 -0.272159 0.144075 0.300836 2 C 0.031661 6.383764 -0.418148 0.339420 -0.289793 0.155887 3 C 0.250655 -0.418148 5.846818 -0.025938 0.298225 -0.276333 4 C -0.272159 0.339420 -0.025938 5.520451 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0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H 0.000000 0.000001 0.000000 -0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.001957 0.000835 -0.000075 0.000397 0.000108 25 C 0.001827 -0.000301 0.000106 -0.000444 -0.000032 26 C 0.013162 -0.005756 0.000503 -0.002545 -0.001403 27 C -0.050368 0.001833 -0.001073 0.002761 0.001306 28 H -0.000134 0.000022 0.000000 -0.000003 -0.000001 29 C -0.081512 -0.007321 -0.000923 0.004586 0.003553 30 H -0.000073 -0.000089 0.000002 -0.000029 0.000006 31 C 0.404498 -0.056129 0.003176 -0.008447 -0.007187 32 H 0.010471 -0.000436 -0.000213 0.000164 0.000122 33 H -0.007719 0.003548 -0.000499 0.001555 0.000974 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000015 -0.000015 0.000000 0.000000 -0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.812665 0.230642 -0.027195 -0.036571 -0.036265 38 C 0.230642 4.764027 0.404164 0.408957 0.410030 39 H -0.027195 0.404164 0.517255 -0.018849 -0.018523 40 H -0.036571 0.408957 -0.018849 0.540611 -0.031879 41 H -0.036265 0.410030 -0.018523 -0.031879 0.538209 Mulliken charges: 1 1 C -0.185831 2 C -0.046496 3 C 0.168504 4 C -0.187899 5 C -0.138043 6 C -0.182839 7 C 0.207736 8 O -0.364585 9 C 0.027872 10 C -0.181074 11 C 0.026349 12 C 0.101817 13 O -0.387194 14 H 0.146479 15 H 0.108268 16 H 0.148505 17 H 0.108723 18 H 0.102918 19 H 0.099082 20 H 0.084812 21 H 0.144662 22 H 0.087598 23 H 0.178141 24 C 0.002058 25 C -0.063040 26 C -0.149675 27 C -0.189156 28 H 0.144331 29 C -0.149348 30 H 0.160269 31 C 0.312324 32 H 0.152373 33 H 0.154084 34 H 0.232577 35 Cl -0.822423 36 H 0.110890 37 O -0.231540 38 C -0.154089 39 H 0.142145 40 H 0.139728 41 H 0.140990 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039352 2 C -0.046496 3 C 0.168504 4 C -0.079631 5 C 0.010462 6 C -0.038177 7 C 0.318626 8 O -0.364585 9 C 0.214552 10 C 0.030567 11 C 0.111161 12 C 0.279958 13 O -0.154617 24 C 0.002058 25 C 0.081291 26 C 0.010594 27 C -0.036783 29 C 0.004736 31 C 0.312324 35 Cl -0.822423 37 O -0.231540 38 C 0.268773 Electronic spatial extent (au): = 8745.7545 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.9215 Y= 16.4962 Z= 3.3963 Tot= 18.6121 Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.0501 YY= -174.9697 ZZ= -135.7717 XY= -14.5058 XZ= 11.2361 YZ= -14.2999 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 40.8804 YY= -40.0392 ZZ= -0.8412 XY= -14.5058 XZ= 11.2361 YZ= -14.2999 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -363.7112 YYY= 403.4311 ZZZ= 28.0200 XYY= 45.9470 XXY= 80.5667 XXZ= -2.2476 XZZ= -25.3982 YZZ= 70.8679 YYZ= 54.3056 XYZ= 18.9561 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5986.9241 YYYY= -3912.7855 ZZZZ= -599.4752 XXXY= -168.1046 XXXZ= 404.1906 YYYX= -185.5865 YYYZ= -149.2376 ZZZX= -28.6528 ZZZY= -15.3075 XXYY= -1846.8500 XXZZ= -1389.7296 YYZZ= -669.6774 XXYZ= -43.2082 YYXZ= 4.2039 ZZXY= 2.2474 N-N= 1.902027648622D+03 E-N=-7.049608145905D+03 KE= 1.378342865486D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 591.485 30.453 366.674 26.310 -32.786 285.995 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53975 LenP2D= 109367. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022376 0.000020610 -0.000004093 2 6 -0.000006650 0.000001700 -0.000016453 3 6 0.000004989 -0.000011699 0.000005889 4 6 0.000011101 0.000017813 0.000031995 5 6 -0.000005822 0.000038956 0.000042916 6 6 -0.000019905 0.000054507 0.000025825 7 6 -0.000014735 -0.000005240 -0.000051279 8 8 -0.000133361 0.000048513 -0.000065431 9 6 0.000062439 -0.000009098 -0.000037210 10 6 0.000047100 -0.000043585 0.000023277 11 6 -0.000000972 0.000018740 -0.000002340 12 6 -0.000007462 -0.000002852 -0.000010122 13 8 0.000016873 -0.000036995 -0.000004963 14 1 -0.000033321 0.000033548 -0.000017017 15 1 0.000022483 0.000005766 0.000045051 16 1 -0.000001300 0.000059458 0.000066540 17 1 0.000106945 -0.000060233 0.000064943 18 1 0.000064731 -0.000057345 -0.000050641 19 1 0.000037548 -0.000085960 -0.000053866 20 1 0.000005876 0.000027881 0.000039284 21 1 -0.000030116 0.000069122 0.000036374 22 1 0.000032735 -0.000023393 0.000091239 23 1 -0.000009666 -0.000012164 -0.000028494 24 6 -0.000011940 0.000000869 -0.000011362 25 6 0.000000209 -0.000015296 -0.000031770 26 6 -0.000005915 0.000018589 0.000008098 27 6 -0.000009441 -0.000019572 -0.000035265 28 1 -0.000005013 -0.000029418 -0.000048920 29 6 -0.000014954 0.000016601 0.000007885 30 1 -0.000014538 0.000031504 0.000026883 31 6 -0.000002082 -0.000001132 -0.000015280 32 1 0.000000584 -0.000031510 -0.000052787 33 1 -0.000009611 0.000030910 0.000024765 34 1 0.000016769 -0.000032971 -0.000003070 35 17 0.000023049 -0.000042055 0.000010127 36 1 -0.000049388 -0.000037596 0.000001215 37 8 -0.000007140 0.000000407 -0.000023934 38 6 -0.000007908 0.000017025 -0.000004797 39 1 -0.000005693 0.000005515 -0.000010115 40 1 -0.000011527 -0.000000841 0.000023654 41 1 -0.000012596 0.000040922 0.000003248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133361 RMS 0.000035012 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 40 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 4.69614 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.079684 -0.290575 0.360580 2 6 0 2.876009 -0.308459 -0.333986 3 6 0 2.206382 -1.529031 -0.495505 4 6 0 2.730146 -2.705751 0.034369 5 6 0 3.939114 -2.666392 0.718216 6 6 0 4.615876 -1.462722 0.885096 7 6 0 2.263332 0.920767 -0.952931 8 8 0 3.114469 2.050674 -0.775085 9 6 0 2.390228 3.149508 -0.223058 10 6 0 1.240623 2.521860 0.548953 11 6 0 0.857195 1.358533 -0.401416 12 6 0 0.083466 0.350095 0.321914 13 8 0 1.021786 -1.475776 -1.152546 14 1 0 4.593793 0.651038 0.482806 15 1 0 2.185128 -3.630563 -0.091965 16 1 0 4.350125 -3.581627 1.122937 17 1 0 0.406131 3.198294 0.715357 18 1 0 1.584244 2.137743 1.509065 19 1 0 3.069363 3.721872 0.406161 20 1 0 0.290173 1.770725 -1.231499 21 1 0 5.555486 -1.435592 1.419244 22 1 0 2.013828 3.795832 -1.022253 23 1 0 0.633995 -0.224921 1.056680 24 6 0 -1.285206 0.158867 0.294554 25 6 0 -1.860859 -0.787345 1.195719 26 6 0 -2.153683 0.845951 -0.599607 27 6 0 -3.203383 -1.012993 1.217129 28 1 0 -1.208744 -1.327645 1.866349 29 6 0 -3.499613 0.613645 -0.596124 30 1 0 -1.748442 1.559259 -1.300632 31 6 0 -4.042155 -0.320353 0.317083 32 1 0 -3.650207 -1.724274 1.895519 33 1 0 -4.138335 1.139380 -1.286554 34 1 0 0.468429 -2.299999 -1.005698 35 17 0 -0.771346 -3.787508 -0.676113 36 1 0 2.130883 0.739179 -2.022610 37 8 0 -5.328056 -0.611912 0.392641 38 6 0 -6.270206 0.019311 -0.494355 39 1 0 -7.235256 -0.395162 -0.227032 40 1 0 -6.270864 1.096942 -0.342162 41 1 0 -6.033530 -0.220877 -1.529242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389811 0.000000 3 C 2.403314 1.401529 0.000000 4 C 2.785811 2.429808 1.392755 0.000000 5 C 2.406693 2.792341 2.401889 1.389532 0.000000 6 C 1.391598 2.417772 2.777790 2.413469 1.390927 7 C 2.547901 1.506474 2.492788 3.787389 4.297522 8 O 2.775396 2.411833 3.703657 4.840093 5.016044 9 C 3.876734 3.493684 4.690070 5.870764 6.091776 10 C 4.000693 3.385968 4.293402 5.459981 5.850510 11 C 3.699274 2.618973 3.188602 4.496249 5.191514 12 C 4.047432 2.943160 2.950603 4.052874 4.911442 13 O 3.611785 2.338976 1.355657 2.416629 3.664440 14 H 1.079760 2.130391 3.377799 3.865528 3.389596 15 H 3.866479 3.401803 2.140031 1.080871 2.159279 16 H 3.389004 3.874180 3.380553 2.139268 1.081843 17 H 5.078687 4.415738 5.201412 6.381421 6.846643 18 H 3.666466 3.324064 4.224996 5.191075 5.408380 19 H 4.137941 4.102289 5.397196 6.447297 6.454747 20 H 4.598268 3.437308 3.886120 5.253069 6.066644 21 H 2.147051 3.394679 3.858950 3.393188 2.149178 22 H 4.783169 4.249973 5.354316 6.625718 6.963928 23 H 3.515912 2.639613 2.565615 3.404920 4.123002 24 C 5.384088 4.234285 3.957825 4.939310 5.954419 25 C 6.019492 5.000725 4.466854 5.109436 6.115432 26 C 6.408472 5.167303 4.966039 6.071927 7.155095 27 C 7.368760 6.313583 5.697803 6.282604 7.348327 28 H 5.595563 4.750308 4.157162 4.557431 5.441589 29 C 7.692766 6.447290 6.095864 7.087017 8.235338 30 H 6.336290 5.080190 5.081968 6.326950 7.367508 31 C 8.122010 6.948743 6.416028 7.185688 8.328593 32 H 8.010165 7.040363 6.328882 6.718339 7.737662 33 H 8.502568 7.225279 6.928319 7.981598 9.151404 34 H 4.352662 3.195915 1.968545 2.522249 3.892529 35 Cl 6.069248 5.052131 3.741685 3.733019 5.038799 36 H 3.246201 2.122313 2.735421 4.056825 4.730724 37 O 9.413281 8.241769 7.641836 8.333495 9.497754 38 C 10.389763 9.153491 8.616838 9.418697 10.626078 39 H 11.330671 10.112203 9.513268 10.233103 11.441964 40 H 10.466752 9.254216 8.875975 9.778570 10.933011 41 H 10.288507 8.989782 8.406903 9.242375 10.511196 6 7 8 9 10 6 C 0.000000 7 C 3.820187 0.000000 8 O 4.165858 1.425746 0.000000 9 C 5.239674 2.348639 1.427128 0.000000 10 C 5.232802 2.421794 2.342305 1.520374 0.000000 11 C 4.872604 1.572587 2.390392 2.364233 1.550338 12 C 4.913880 2.588959 3.644496 3.668087 2.471259 13 O 4.131541 2.706419 4.117967 4.912213 4.350182 14 H 2.151814 2.750481 2.393673 3.405333 3.840326 15 H 3.400400 4.632708 5.797135 6.784440 6.257410 16 H 2.148709 5.379172 6.070597 7.138703 6.873937 17 H 6.282980 3.379276 3.297506 2.195369 1.087028 18 H 4.747998 2.829066 2.750730 2.161835 1.089696 19 H 5.431491 3.216055 2.047018 1.088458 2.191964 20 H 5.800591 2.166422 2.874601 2.707070 2.153501 21 H 1.081165 4.692326 4.788287 5.808542 5.919196 22 H 6.169361 2.886703 2.077999 1.094588 2.165534 23 H 4.173364 2.829466 3.832290 4.013585 2.858425 24 C 6.148257 3.837816 4.907159 4.766621 3.468179 25 C 6.519257 4.954119 6.057418 5.965190 4.581303 26 C 7.304878 4.431756 5.406994 5.108356 3.955904 27 C 7.839216 6.191410 7.298645 7.119624 5.717590 28 H 5.908240 5.005898 6.089367 6.112539 4.749066 29 C 8.506849 5.782143 6.770758 6.423396 5.236633 30 H 7.376606 4.077119 4.915852 4.562746 3.644458 31 C 8.751522 6.550762 7.617865 7.328523 6.003306 32 H 8.331716 7.076712 8.194095 8.045432 6.615369 33 H 9.387396 6.414081 7.327703 6.913305 5.849233 34 H 4.634377 3.687519 5.097359 5.831207 5.124798 35 Cl 6.071587 5.608365 7.013824 7.636951 6.734756 36 H 4.413424 1.093037 2.060043 3.019161 3.253222 37 O 9.992406 7.860588 8.929120 8.608094 7.279595 38 C 11.072763 8.593264 9.606111 9.212755 7.985223 39 H 11.950977 9.616745 10.648910 10.257420 8.997316 40 H 11.250740 8.557837 9.443596 8.901783 7.697202 41 H 10.990043 8.394844 9.455928 9.166532 8.047037 11 12 13 14 15 11 C 0.000000 12 C 1.462467 0.000000 13 O 2.936766 2.527505 0.000000 14 H 3.904428 4.523217 4.467320 0.000000 15 H 5.172064 4.520389 2.668577 4.946123 0.000000 16 H 6.239342 5.857000 4.548655 4.287726 2.483061 17 H 2.198945 2.893294 5.070999 4.907046 7.102809 18 H 2.187626 2.618654 4.523058 3.510112 6.016454 19 H 3.336351 4.504615 5.799801 3.429254 7.422150 20 H 1.086487 2.115186 3.328853 4.765887 5.836378 21 H 5.761586 5.859677 5.212500 2.481088 4.296622 22 H 2.768333 4.172072 5.365722 4.337182 7.486395 23 H 2.164067 1.083330 2.568209 4.095929 3.914562 24 C 2.552147 1.382238 3.176220 5.902567 5.152902 25 C 3.813587 2.416134 3.781260 6.651295 5.109993 26 C 3.060622 2.469800 3.972375 6.836522 6.254771 27 C 4.973139 3.669168 4.866373 8.006508 6.132002 28 H 4.077550 2.621049 3.756452 6.284808 4.544975 29 C 4.424313 3.708195 5.011820 8.165091 7.112226 30 H 2.763734 2.729583 4.111877 6.650523 6.623300 31 C 5.228625 4.179746 5.397991 8.691988 7.064267 32 H 5.924211 4.551873 5.583902 8.694906 6.452532 33 H 5.078072 4.586257 5.786524 8.922958 8.010343 34 H 3.728425 2.988938 1.003550 5.286104 2.356346 35 Cl 5.404567 4.341258 2.964189 7.058931 3.017714 36 H 2.152708 3.136893 2.625478 3.514371 4.777550 37 O 6.539916 5.496820 6.591992 10.002312 8.111414 38 C 7.252723 6.414426 7.472727 10.926133 9.218252 39 H 8.282127 7.377022 8.378727 11.896420 9.961411 40 H 7.133103 6.432441 7.775497 10.905052 9.691011 41 H 7.158814 6.416419 7.175943 10.851201 9.013216 16 17 18 19 20 16 H 0.000000 17 H 7.854205 0.000000 18 H 6.364777 1.772763 0.000000 19 H 7.449511 2.731765 2.435455 0.000000 20 H 7.118585 2.416950 3.052870 3.769987 0.000000 21 H 2.479144 6.963061 5.342992 5.814343 6.710472 22 H 8.030381 2.441522 3.056365 1.777636 2.667551 23 H 5.008142 3.447728 2.586467 4.683094 3.055582 24 C 6.814284 3.503685 3.691169 5.627587 2.721901 25 C 6.810993 4.610348 4.530238 6.727818 4.130624 26 C 8.054199 3.716894 4.481888 6.046710 2.688295 27 C 7.978861 5.569139 5.738792 7.900883 5.094095 28 H 6.044346 4.941329 4.465126 6.777313 4.630693 29 C 9.064980 4.863665 5.709667 7.336014 4.013106 30 H 8.336361 3.375327 4.397253 5.549891 2.050720 31 C 9.039672 5.685661 6.254552 8.180538 5.053690 32 H 8.249360 6.486781 6.516440 8.776748 6.125345 33 H 10.007373 5.375774 6.446714 7.841266 4.473624 34 H 4.608820 5.761696 5.221363 6.709779 4.080877 35 Cl 5.432166 7.219701 6.740357 8.503715 5.685881 36 H 5.786957 4.064293 3.837646 3.959310 2.253476 37 O 10.149863 6.892221 7.522426 9.449789 6.315005 38 C 11.330217 7.492850 8.378175 10.086993 6.830037 39 H 12.091196 8.496577 9.338802 11.114678 7.895069 40 H 11.697902 7.079286 8.137139 9.730883 6.655232 41 H 11.231606 7.628774 8.533749 10.107112 6.636592 21 22 23 24 25 21 H 0.000000 22 H 6.772890 0.000000 23 H 5.081167 4.732056 0.000000 24 C 7.113529 5.083810 2.100348 0.000000 25 C 7.447977 6.398290 2.561240 1.427863 0.000000 26 C 8.289299 5.123337 3.414850 1.423327 2.444708 27 C 8.771387 7.440357 3.920748 2.429774 1.361523 28 H 6.779850 6.706639 2.295049 2.164741 1.080242 29 C 9.500311 6.380121 4.530085 2.429759 2.803389 30 H 8.349505 4.385708 3.796870 2.172626 3.427967 31 C 9.724877 7.443905 4.735239 2.798379 2.397527 32 H 9.222524 8.430080 4.615852 3.420897 2.137597 33 H 10.388551 6.706393 5.488825 3.406120 3.880831 34 H 5.701377 6.288695 2.930318 3.288148 3.544001 35 Cl 7.067590 8.086041 4.203520 4.096356 3.700240 36 H 5.320141 3.218313 3.556992 4.168414 5.349946 37 O 10.962839 8.679481 6.011386 4.116838 3.563308 38 C 12.067543 9.119540 7.080490 5.048968 4.790552 39 H 12.938153 10.185400 7.975087 5.998508 5.573345 40 H 12.222063 8.739717 7.168065 5.112942 5.036244 41 H 12.019750 9.008383 7.151426 5.100688 5.015723 26 27 28 29 30 26 C 0.000000 27 C 2.803225 0.000000 28 H 3.420287 2.121102 0.000000 29 C 1.365835 2.453892 3.883357 0.000000 30 H 1.079104 3.882326 4.319173 2.111189 0.000000 31 C 2.401439 1.411868 3.382762 1.414443 3.378026 32 H 3.882176 1.079715 2.473642 3.420062 4.961217 33 H 2.120576 3.431512 4.960798 1.077524 2.426537 34 H 4.115505 4.481021 3.465117 4.939881 4.460423 35 Cl 4.835871 4.146939 3.564598 5.178802 5.471075 36 H 4.515954 6.482315 5.527104 5.809742 4.030254 37 O 3.631331 2.314062 4.433150 2.413058 4.516059 38 C 4.200020 3.660633 5.745051 2.835449 4.844364 39 H 5.244193 4.327045 6.447528 3.887023 5.922627 40 H 4.132850 4.036416 6.031683 2.824518 4.645934 41 H 4.129837 4.022404 6.002793 2.826282 4.645764 31 32 33 34 35 31 C 0.000000 32 H 2.148506 0.000000 33 H 2.170650 4.308639 0.000000 34 H 5.100403 5.070668 5.755909 0.000000 35 Cl 4.868860 4.376993 5.998624 1.964269 0.000000 36 H 6.686042 7.405493 6.324953 3.610328 5.543184 37 O 1.320703 2.512204 2.702250 6.197114 5.655993 38 C 2.395415 3.951706 2.535154 7.144919 6.690469 39 H 3.239993 4.373139 3.615014 7.973800 7.313811 40 H 2.722218 4.453573 2.332672 7.576117 7.363021 41 H 2.717422 4.435021 2.345413 6.846335 6.413990 36 37 38 39 40 36 H 0.000000 37 O 7.955794 0.000000 38 C 8.569251 1.439740 0.000000 39 H 9.603926 2.017025 1.083777 0.000000 40 H 8.575619 2.085426 1.088325 1.780359 0.000000 41 H 8.235457 2.084283 1.088438 1.780526 1.789451 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3910298 0.1591638 0.1220676 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1901.9791465167 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1901.8879548806 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53973 LenP2D= 109366. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.02D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000258 -0.001034 -0.002294 Rot= 1.000000 0.000479 0.000064 -0.000099 Ang= 0.06 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26964012. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 2993. Iteration 1 A*A^-1 deviation from orthogonality is 1.50D-15 for 1905 739. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 2993. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2741 2040. Error on total polarization charges = 0.01951 SCF Done: E(RB3LYP) = -1383.68691417 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.61149450D+02 **** Warning!!: The smallest alpha delta epsilon is 0.97662462D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41727 -19.20693 -19.15075 -19.14208 -10.29326 Alpha occ. eigenvalues -- -10.25780 -10.24698 -10.24144 -10.23716 -10.22801 Alpha occ. eigenvalues -- -10.22533 -10.22114 -10.21942 -10.21334 -10.21016 Alpha occ. eigenvalues -- -10.20420 -10.19565 -10.18351 -10.17847 -10.17730 Alpha occ. eigenvalues -- -10.17330 -10.17131 -9.35006 -7.10639 -7.10567 Alpha occ. eigenvalues -- -7.10562 -1.11946 -1.05940 -1.05430 -0.90522 Alpha occ. eigenvalues -- -0.86178 -0.85151 -0.80259 -0.79668 -0.78833 Alpha occ. eigenvalues -- -0.75343 -0.74394 -0.72943 -0.70942 -0.69023 Alpha occ. eigenvalues -- -0.65701 -0.63909 -0.62902 -0.61104 -0.60821 Alpha occ. eigenvalues -- -0.57792 -0.57028 -0.54651 -0.54497 -0.52771 Alpha occ. eigenvalues -- -0.51077 -0.50335 -0.49772 -0.49186 -0.47916 Alpha occ. eigenvalues -- -0.47442 -0.46661 -0.45557 -0.44547 -0.44351 Alpha occ. eigenvalues -- -0.43537 -0.43275 -0.42420 -0.42079 -0.41496 Alpha occ. eigenvalues -- -0.40297 -0.39499 -0.38741 -0.37921 -0.37308 Alpha occ. eigenvalues -- -0.36797 -0.36227 -0.35735 -0.34683 -0.34244 Alpha occ. eigenvalues -- -0.33782 -0.30160 -0.28239 -0.27592 -0.25913 Alpha occ. eigenvalues -- -0.25576 -0.25026 -0.24930 -0.23154 Alpha virt. eigenvalues -- -0.13388 -0.04302 -0.01868 -0.00760 -0.00253 Alpha virt. eigenvalues -- 0.03111 0.04151 0.04496 0.05097 0.05739 Alpha virt. eigenvalues -- 0.06451 0.07259 0.07527 0.08629 0.08856 Alpha virt. eigenvalues -- 0.09211 0.09633 0.09785 0.10458 0.10977 Alpha virt. eigenvalues -- 0.11393 0.11788 0.12125 0.12313 0.12902 Alpha virt. eigenvalues -- 0.13528 0.13934 0.14386 0.14507 0.15291 Alpha virt. eigenvalues -- 0.16041 0.16603 0.17239 0.17803 0.18311 Alpha virt. eigenvalues -- 0.18864 0.19555 0.19732 0.19958 0.20402 Alpha virt. eigenvalues -- 0.21227 0.21336 0.21673 0.21919 0.22583 Alpha virt. eigenvalues -- 0.23022 0.23043 0.23822 0.24245 0.24660 Alpha virt. eigenvalues -- 0.24997 0.25417 0.25769 0.26995 0.27324 Alpha virt. eigenvalues -- 0.27742 0.27988 0.28691 0.29059 0.29813 Alpha virt. eigenvalues -- 0.30120 0.30935 0.31125 0.31954 0.32140 Alpha virt. eigenvalues -- 0.32498 0.33398 0.33484 0.33565 0.33980 Alpha virt. eigenvalues -- 0.34666 0.35254 0.35331 0.35790 0.36258 Alpha virt. eigenvalues -- 0.36880 0.37250 0.37307 0.37603 0.38045 Alpha virt. eigenvalues -- 0.38604 0.38788 0.39282 0.39454 0.39855 Alpha virt. eigenvalues -- 0.40247 0.40738 0.40999 0.41264 0.41745 Alpha virt. eigenvalues -- 0.42314 0.42383 0.42833 0.42942 0.43360 Alpha virt. eigenvalues -- 0.43519 0.44091 0.44241 0.44457 0.44973 Alpha virt. eigenvalues -- 0.45462 0.45857 0.45987 0.46398 0.46808 Alpha virt. eigenvalues -- 0.46883 0.47671 0.48473 0.48715 0.48922 Alpha virt. eigenvalues -- 0.49679 0.49865 0.50199 0.50417 0.50799 Alpha virt. eigenvalues -- 0.51533 0.52144 0.52246 0.53231 0.53629 Alpha virt. eigenvalues -- 0.54190 0.54876 0.55904 0.57184 0.57955 Alpha virt. eigenvalues -- 0.58329 0.59111 0.59263 0.59885 0.60582 Alpha virt. eigenvalues -- 0.60829 0.61281 0.61505 0.62123 0.63171 Alpha virt. eigenvalues -- 0.63219 0.63846 0.64619 0.65541 0.66115 Alpha virt. eigenvalues -- 0.66544 0.66756 0.67070 0.67553 0.68083 Alpha virt. eigenvalues -- 0.68134 0.68833 0.69564 0.70623 0.71352 Alpha virt. eigenvalues -- 0.71721 0.72181 0.72300 0.73559 0.74074 Alpha virt. eigenvalues -- 0.74544 0.75566 0.75976 0.76525 0.76700 Alpha virt. eigenvalues -- 0.77558 0.78512 0.78787 0.79057 0.79767 Alpha virt. eigenvalues -- 0.80466 0.81221 0.81866 0.82134 0.82896 Alpha virt. eigenvalues -- 0.83555 0.84134 0.84951 0.85184 0.86263 Alpha virt. eigenvalues -- 0.86427 0.87461 0.88062 0.88814 0.89134 Alpha virt. eigenvalues -- 0.89996 0.90984 0.91271 0.91819 0.92451 Alpha virt. eigenvalues -- 0.92998 0.93613 0.94061 0.94610 0.94849 Alpha virt. eigenvalues -- 0.95615 0.96394 0.96466 0.97288 0.97357 Alpha virt. eigenvalues -- 0.98074 0.98477 0.99058 0.99679 1.00434 Alpha virt. eigenvalues -- 1.00773 1.01592 1.01969 1.02283 1.02999 Alpha virt. eigenvalues -- 1.04225 1.04597 1.05028 1.05307 1.06199 Alpha virt. eigenvalues -- 1.06414 1.07086 1.07709 1.08193 1.09025 Alpha virt. eigenvalues -- 1.10285 1.10594 1.11257 1.11791 1.13416 Alpha virt. eigenvalues -- 1.13692 1.14399 1.14695 1.15410 1.16207 Alpha virt. eigenvalues -- 1.17146 1.17717 1.18220 1.18604 1.19394 Alpha virt. eigenvalues -- 1.20121 1.20452 1.21224 1.21715 1.22008 Alpha virt. eigenvalues -- 1.22880 1.23769 1.24085 1.24398 1.24936 Alpha virt. eigenvalues -- 1.26416 1.26681 1.26818 1.28403 1.29299 Alpha virt. eigenvalues -- 1.29950 1.30223 1.30708 1.31660 1.31947 Alpha virt. eigenvalues -- 1.32035 1.32530 1.33128 1.34022 1.34507 Alpha virt. eigenvalues -- 1.34713 1.35526 1.35837 1.36650 1.37597 Alpha virt. eigenvalues -- 1.37799 1.37953 1.38734 1.38835 1.39343 Alpha virt. eigenvalues -- 1.39679 1.40579 1.41204 1.41972 1.42435 Alpha virt. eigenvalues -- 1.43123 1.43507 1.44925 1.45570 1.45828 Alpha virt. eigenvalues -- 1.46255 1.47367 1.47708 1.48396 1.48912 Alpha virt. eigenvalues -- 1.49331 1.50185 1.50308 1.51057 1.51896 Alpha virt. eigenvalues -- 1.52617 1.53199 1.53589 1.54363 1.54905 Alpha virt. eigenvalues -- 1.55633 1.56021 1.57255 1.57714 1.58440 Alpha virt. eigenvalues -- 1.58787 1.59574 1.59695 1.61697 1.62262 Alpha virt. eigenvalues -- 1.62545 1.63979 1.64415 1.65325 1.65641 Alpha virt. eigenvalues -- 1.66471 1.66842 1.67055 1.68134 1.68618 Alpha virt. eigenvalues -- 1.69894 1.71081 1.72897 1.73051 1.73486 Alpha virt. eigenvalues -- 1.75149 1.75768 1.76497 1.77867 1.78364 Alpha virt. eigenvalues -- 1.79582 1.81243 1.81307 1.82280 1.83515 Alpha virt. eigenvalues -- 1.83909 1.84357 1.84954 1.86063 1.86899 Alpha virt. eigenvalues -- 1.87984 1.88135 1.89566 1.89927 1.90253 Alpha virt. eigenvalues -- 1.90864 1.91457 1.92553 1.94048 1.94631 Alpha virt. eigenvalues -- 1.95842 1.97162 1.97400 1.97767 1.99491 Alpha virt. eigenvalues -- 1.99797 2.00348 2.02729 2.03304 2.03992 Alpha virt. eigenvalues -- 2.04396 2.05539 2.06536 2.06982 2.07586 Alpha virt. eigenvalues -- 2.09812 2.10820 2.12145 2.12923 2.13635 Alpha virt. eigenvalues -- 2.14334 2.14996 2.16288 2.16550 2.16816 Alpha virt. eigenvalues -- 2.17417 2.17965 2.18589 2.18655 2.19279 Alpha virt. eigenvalues -- 2.19990 2.20922 2.21768 2.23498 2.24120 Alpha virt. eigenvalues -- 2.25088 2.26023 2.26097 2.27473 2.28210 Alpha virt. eigenvalues -- 2.28898 2.30269 2.30490 2.31976 2.32874 Alpha virt. eigenvalues -- 2.33879 2.34351 2.34807 2.36850 2.37044 Alpha virt. eigenvalues -- 2.37737 2.39076 2.40435 2.41063 2.41653 Alpha virt. eigenvalues -- 2.43041 2.45224 2.46137 2.48229 2.49157 Alpha virt. eigenvalues -- 2.50020 2.50870 2.52412 2.53683 2.54416 Alpha virt. eigenvalues -- 2.54938 2.56421 2.57669 2.58586 2.59141 Alpha virt. eigenvalues -- 2.60256 2.62253 2.63465 2.64212 2.65035 Alpha virt. eigenvalues -- 2.65554 2.66518 2.66704 2.67648 2.68466 Alpha virt. eigenvalues -- 2.68997 2.70334 2.70704 2.71599 2.71942 Alpha virt. eigenvalues -- 2.72673 2.73694 2.74085 2.74814 2.75253 Alpha virt. eigenvalues -- 2.75865 2.76298 2.76430 2.76734 2.78035 Alpha virt. eigenvalues -- 2.78389 2.78815 2.80338 2.80458 2.81674 Alpha virt. eigenvalues -- 2.82514 2.83099 2.83268 2.83556 2.84391 Alpha virt. eigenvalues -- 2.85342 2.85696 2.85923 2.86410 2.86592 Alpha virt. eigenvalues -- 2.87854 2.88345 2.89417 2.90271 2.90584 Alpha virt. eigenvalues -- 2.91635 2.92205 2.92417 2.93077 2.93636 Alpha virt. eigenvalues -- 2.95543 2.95868 2.96192 2.96630 2.97634 Alpha virt. eigenvalues -- 2.97905 2.98431 2.99336 2.99806 3.00789 Alpha virt. eigenvalues -- 3.00912 3.01639 3.02246 3.02529 3.02800 Alpha virt. eigenvalues -- 3.03208 3.03591 3.03827 3.04543 3.05295 Alpha virt. eigenvalues -- 3.05859 3.06562 3.07070 3.07271 3.07778 Alpha virt. eigenvalues -- 3.08001 3.09311 3.10081 3.10505 3.11628 Alpha virt. eigenvalues -- 3.12286 3.12885 3.13199 3.13439 3.13830 Alpha virt. eigenvalues -- 3.14452 3.14996 3.15795 3.16308 3.16727 Alpha virt. eigenvalues -- 3.17631 3.18027 3.18098 3.19455 3.20223 Alpha virt. eigenvalues -- 3.20709 3.21388 3.21646 3.22070 3.22385 Alpha virt. eigenvalues -- 3.23855 3.24155 3.25057 3.25501 3.26900 Alpha virt. eigenvalues -- 3.26996 3.27202 3.27511 3.28153 3.28598 Alpha virt. eigenvalues -- 3.29242 3.30215 3.30404 3.30826 3.31576 Alpha virt. eigenvalues -- 3.32370 3.33592 3.33832 3.34380 3.34723 Alpha virt. eigenvalues -- 3.35367 3.36267 3.36816 3.37457 3.38276 Alpha virt. eigenvalues -- 3.38988 3.39702 3.39849 3.40243 3.41650 Alpha virt. eigenvalues -- 3.42354 3.42718 3.44101 3.44454 3.45008 Alpha virt. eigenvalues -- 3.45031 3.45738 3.46055 3.46509 3.47255 Alpha virt. eigenvalues -- 3.48300 3.48928 3.49704 3.49886 3.50065 Alpha virt. eigenvalues -- 3.51090 3.51404 3.51894 3.52748 3.53133 Alpha virt. eigenvalues -- 3.53979 3.54792 3.55494 3.55750 3.57456 Alpha virt. eigenvalues -- 3.57939 3.58912 3.59310 3.60098 3.60718 Alpha virt. eigenvalues -- 3.61843 3.62104 3.62711 3.63223 3.64746 Alpha virt. eigenvalues -- 3.64784 3.66019 3.66916 3.67575 3.67685 Alpha virt. eigenvalues -- 3.69399 3.69718 3.70157 3.70743 3.71831 Alpha virt. eigenvalues -- 3.72362 3.73235 3.73679 3.74356 3.75104 Alpha virt. eigenvalues -- 3.76036 3.76405 3.77283 3.77552 3.78702 Alpha virt. eigenvalues -- 3.79134 3.80060 3.80210 3.80691 3.80977 Alpha virt. eigenvalues -- 3.81243 3.82895 3.83334 3.84438 3.84758 Alpha virt. eigenvalues -- 3.85291 3.85934 3.86135 3.87191 3.87722 Alpha virt. eigenvalues -- 3.87776 3.88433 3.89074 3.89275 3.90709 Alpha virt. eigenvalues -- 3.91403 3.91715 3.92275 3.93289 3.94658 Alpha virt. eigenvalues -- 3.94935 3.96135 3.96368 3.97437 3.97834 Alpha virt. eigenvalues -- 3.98507 3.98857 3.99824 4.01179 4.02397 Alpha virt. eigenvalues -- 4.02885 4.03701 4.04069 4.04934 4.05481 Alpha virt. eigenvalues -- 4.06108 4.06861 4.07554 4.08450 4.09260 Alpha virt. eigenvalues -- 4.09636 4.10044 4.10408 4.11681 4.12131 Alpha virt. eigenvalues -- 4.12729 4.13731 4.15265 4.15345 4.15884 Alpha virt. eigenvalues -- 4.16848 4.17086 4.18740 4.19698 4.19974 Alpha virt. eigenvalues -- 4.20500 4.21089 4.21388 4.22462 4.23059 Alpha virt. eigenvalues -- 4.23548 4.23686 4.24394 4.24821 4.25253 Alpha virt. eigenvalues -- 4.26036 4.27191 4.27311 4.27831 4.28713 Alpha virt. eigenvalues -- 4.29236 4.29995 4.31018 4.31192 4.32809 Alpha virt. eigenvalues -- 4.33378 4.34262 4.35007 4.35792 4.36936 Alpha virt. eigenvalues -- 4.37858 4.38078 4.38698 4.40778 4.41566 Alpha virt. eigenvalues -- 4.42942 4.43748 4.44614 4.45288 4.47431 Alpha virt. eigenvalues -- 4.48902 4.49809 4.50030 4.50713 4.51242 Alpha virt. eigenvalues -- 4.52188 4.52427 4.53172 4.53807 4.55308 Alpha virt. eigenvalues -- 4.56657 4.57186 4.59453 4.60155 4.61834 Alpha virt. eigenvalues -- 4.62057 4.63654 4.64833 4.65565 4.66552 Alpha virt. eigenvalues -- 4.68179 4.68430 4.68788 4.70593 4.70918 Alpha virt. eigenvalues -- 4.71244 4.71402 4.72218 4.72916 4.73315 Alpha virt. eigenvalues -- 4.74374 4.75854 4.76598 4.77165 4.78288 Alpha virt. eigenvalues -- 4.80293 4.80871 4.81524 4.82641 4.85332 Alpha virt. eigenvalues -- 4.86655 4.87805 4.88594 4.90435 4.90598 Alpha virt. eigenvalues -- 4.91438 4.93364 4.94200 4.95759 4.95898 Alpha virt. eigenvalues -- 4.96080 4.97253 4.97885 4.99697 5.00164 Alpha virt. eigenvalues -- 5.01627 5.02348 5.03021 5.04767 5.05003 Alpha virt. eigenvalues -- 5.07532 5.10900 5.11545 5.12553 5.12863 Alpha virt. eigenvalues -- 5.14158 5.14493 5.16710 5.17582 5.18485 Alpha virt. eigenvalues -- 5.19598 5.20543 5.22510 5.23144 5.24910 Alpha virt. eigenvalues -- 5.25701 5.26385 5.27192 5.29396 5.30279 Alpha virt. eigenvalues -- 5.30767 5.31567 5.32378 5.33637 5.34802 Alpha virt. eigenvalues -- 5.35750 5.36728 5.38095 5.38209 5.40413 Alpha virt. eigenvalues -- 5.42191 5.42955 5.44669 5.45711 5.47819 Alpha virt. eigenvalues -- 5.50360 5.51673 5.52752 5.53372 5.54413 Alpha virt. eigenvalues -- 5.54930 5.56034 5.57762 5.59255 5.60797 Alpha virt. eigenvalues -- 5.61892 5.63703 5.64453 5.66910 5.68373 Alpha virt. eigenvalues -- 5.69501 5.70500 5.73329 5.75519 5.76089 Alpha virt. eigenvalues -- 5.79007 5.81163 5.84632 5.87091 5.89023 Alpha virt. eigenvalues -- 5.93000 5.94104 5.97629 6.01654 6.05486 Alpha virt. eigenvalues -- 6.05877 6.09519 6.10284 6.20431 6.23155 Alpha virt. eigenvalues -- 6.25590 6.31555 6.34211 6.41623 6.43225 Alpha virt. eigenvalues -- 6.49469 6.58485 6.66590 6.69179 6.78747 Alpha virt. eigenvalues -- 6.81895 6.84445 6.85580 6.88868 6.90674 Alpha virt. eigenvalues -- 6.91167 6.93322 7.10999 7.16488 7.28457 Alpha virt. eigenvalues -- 7.29069 7.42037 7.47212 7.48767 7.57799 Alpha virt. eigenvalues -- 8.13206 8.13285 8.16953 8.19570 8.27295 Alpha virt. eigenvalues -- 10.78290 10.82238 10.97381 22.64268 22.80025 Alpha virt. eigenvalues -- 23.00182 23.06291 23.11358 23.13595 23.15080 Alpha virt. eigenvalues -- 23.20620 23.22508 23.25752 23.27992 23.30179 Alpha virt. eigenvalues -- 23.35036 23.41091 23.50021 23.55545 24.02160 Alpha virt. eigenvalues -- 24.05887 24.83211 44.24821 44.31383 44.44022 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.346748 0.030889 0.251880 -0.272259 0.144056 0.300992 2 C 0.030889 6.388805 -0.422438 0.340302 -0.290301 0.156138 3 C 0.251880 -0.422438 5.851136 -0.026458 0.298703 -0.276757 4 C -0.272259 0.340302 -0.026458 5.519557 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0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H 0.000000 0.000001 0.000000 -0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.001960 0.000831 -0.000075 0.000395 0.000111 25 C 0.001817 -0.000301 0.000106 -0.000440 -0.000036 26 C 0.013160 -0.005760 0.000502 -0.002539 -0.001406 27 C -0.050330 0.001838 -0.001074 0.002748 0.001315 28 H -0.000134 0.000022 0.000000 -0.000003 -0.000001 29 C -0.081477 -0.007319 -0.000921 0.004567 0.003556 30 H -0.000073 -0.000088 0.000002 -0.000029 0.000006 31 C 0.404552 -0.056072 0.003173 -0.008428 -0.007197 32 H 0.010467 -0.000437 -0.000213 0.000164 0.000122 33 H -0.007710 0.003547 -0.000499 0.001548 0.000976 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000014 -0.000015 0.000000 0.000000 -0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.812354 0.230585 -0.027190 -0.036546 -0.036249 38 C 0.230585 4.764057 0.404164 0.408965 0.410017 39 H -0.027190 0.404164 0.517203 -0.018843 -0.018517 40 H -0.036546 0.408965 -0.018843 0.540491 -0.031852 41 H -0.036249 0.410017 -0.018517 -0.031852 0.538117 Mulliken charges: 1 1 C -0.185508 2 C -0.046621 3 C 0.167725 4 C -0.187323 5 C -0.138239 6 C -0.182769 7 C 0.208540 8 O -0.365179 9 C 0.027721 10 C -0.180962 11 C 0.025900 12 C 0.101021 13 O -0.387443 14 H 0.146638 15 H 0.108260 16 H 0.148492 17 H 0.108855 18 H 0.102957 19 H 0.099027 20 H 0.084821 21 H 0.144669 22 H 0.087892 23 H 0.178012 24 C 0.001861 25 C -0.062738 26 C -0.149353 27 C -0.189091 28 H 0.144098 29 C -0.149206 30 H 0.160349 31 C 0.312440 32 H 0.152426 33 H 0.154137 34 H 0.232490 35 Cl -0.822608 36 H 0.111135 37 O -0.231337 38 C -0.154114 39 H 0.142183 40 H 0.139793 41 H 0.141045 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038869 2 C -0.046621 3 C 0.167725 4 C -0.079063 5 C 0.010253 6 C -0.038100 7 C 0.319676 8 O -0.365179 9 C 0.214639 10 C 0.030849 11 C 0.110722 12 C 0.279033 13 O -0.154953 24 C 0.001861 25 C 0.081360 26 C 0.010996 27 C -0.036665 29 C 0.004931 31 C 0.312440 35 Cl -0.822608 37 O -0.231337 38 C 0.268908 Electronic spatial extent (au): = 8747.8417 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.9582 Y= 16.5256 Z= 3.4197 Tot= 18.6581 Quadrupole moment (field-independent basis, Debye-Ang): XX= -93.8852 YY= -175.1832 ZZ= -135.8339 XY= -14.4888 XZ= 11.3540 YZ= -14.2607 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 41.0823 YY= -40.2158 ZZ= -0.8665 XY= -14.4888 XZ= 11.3540 YZ= -14.2607 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -364.4753 YYY= 404.7188 ZZZ= 28.2798 XYY= 45.7121 XXY= 80.9631 XXZ= -1.7916 XZZ= -25.4738 YZZ= 70.7981 YYZ= 54.6045 XYZ= 19.1055 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5982.4169 YYYY= -3921.3178 ZZZZ= -600.5180 XXXY= -168.4877 XXXZ= 404.6254 YYYX= -186.3014 YYYZ= -148.7787 ZZZX= -29.0003 ZZZY= -14.0199 XXYY= -1846.8070 XXZZ= -1390.0402 YYZZ= -670.1832 XXYZ= -42.4192 YYXZ= 4.4646 ZZXY= 1.3542 N-N= 1.901887954881D+03 E-N=-7.049322003578D+03 KE= 1.378342955907D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 591.454 30.666 366.706 26.477 -32.898 285.928 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53973 LenP2D= 109366. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020897 0.000020840 -0.000004487 2 6 -0.000007752 0.000000580 -0.000015958 3 6 0.000005171 -0.000011159 0.000006369 4 6 0.000011456 0.000017141 0.000031068 5 6 -0.000003380 0.000038777 0.000040897 6 6 -0.000018044 0.000052387 0.000023271 7 6 -0.000014849 -0.000005093 -0.000047945 8 8 -0.000134512 0.000054407 -0.000061513 9 6 0.000064942 -0.000009676 -0.000036073 10 6 0.000045034 -0.000045197 0.000021640 11 6 -0.000002084 0.000018863 -0.000001296 12 6 -0.000008408 -0.000002973 -0.000009548 13 8 0.000015901 -0.000036898 -0.000003213 14 1 -0.000031589 0.000031980 -0.000018444 15 1 0.000023199 0.000006155 0.000044524 16 1 0.000000933 0.000058205 0.000063256 17 1 0.000104127 -0.000058731 0.000062380 18 1 0.000060786 -0.000055460 -0.000049972 19 1 0.000034883 -0.000088290 -0.000053425 20 1 0.000005895 0.000026264 0.000038731 21 1 -0.000026966 0.000067463 0.000032607 22 1 0.000035870 -0.000024745 0.000094021 23 1 -0.000010175 -0.000012746 -0.000027418 24 6 -0.000012349 0.000000633 -0.000011206 25 6 -0.000000359 -0.000014420 -0.000031263 26 6 -0.000006240 0.000017502 0.000007530 27 6 -0.000010803 -0.000018284 -0.000035175 28 1 -0.000006370 -0.000028222 -0.000048137 29 6 -0.000015178 0.000016206 0.000007521 30 1 -0.000014174 0.000029906 0.000026521 31 6 -0.000002259 -0.000000805 -0.000015321 32 1 -0.000000595 -0.000029725 -0.000052271 33 1 -0.000009001 0.000029837 0.000024140 34 1 0.000016960 -0.000032486 -0.000000900 35 17 0.000024153 -0.000042846 0.000012944 36 1 -0.000047294 -0.000035975 0.000001200 37 8 -0.000008090 0.000001588 -0.000024506 38 6 -0.000007715 0.000017860 -0.000005552 39 1 -0.000006243 0.000006844 -0.000010567 40 1 -0.000011158 -0.000000593 0.000022219 41 1 -0.000012829 0.000040886 0.000003349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134512 RMS 0.000034559 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 40 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 4.79604 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.076620 -0.285650 0.359880 2 6 0 2.874094 -0.307922 -0.336466 3 6 0 2.206686 -1.530132 -0.495072 4 6 0 2.731701 -2.704204 0.039444 5 6 0 3.939425 -2.660448 0.725252 6 6 0 4.613912 -1.455103 0.889269 7 6 0 2.259266 0.918434 -0.959057 8 8 0 3.110720 2.049591 -0.790819 9 6 0 2.393841 3.146113 -0.224135 10 6 0 1.248058 2.516463 0.551968 11 6 0 0.856540 1.358672 -0.401758 12 6 0 0.082074 0.349720 0.320020 13 8 0 1.022947 -1.480854 -1.153875 14 1 0 4.588923 0.657292 0.479635 15 1 0 2.188547 -3.630411 -0.084727 16 1 0 4.351250 -3.573614 1.133801 17 1 0 0.416089 3.193791 0.727083 18 1 0 1.596711 2.126547 1.507927 19 1 0 3.079256 3.711721 0.404468 20 1 0 0.288543 1.776284 -1.228489 21 1 0 5.552518 -1.424610 1.424991 22 1 0 2.013609 3.799648 -1.015537 23 1 0 0.632675 -0.227436 1.053006 24 6 0 -1.286515 0.158961 0.292675 25 6 0 -1.861816 -0.790310 1.190990 26 6 0 -2.155424 0.849184 -0.598771 27 6 0 -3.204234 -1.016295 1.211949 28 1 0 -1.209378 -1.332953 1.859389 29 6 0 -3.501308 0.616854 -0.595476 30 1 0 -1.750480 1.565066 -1.297339 31 6 0 -4.043401 -0.320512 0.314621 32 1 0 -3.650769 -1.730047 1.887925 33 1 0 -4.140421 1.145082 -1.283640 34 1 0 0.470975 -2.305645 -1.005650 35 17 0 -0.767309 -3.794564 -0.673715 36 1 0 2.121996 0.731942 -2.027156 37 8 0 -5.329148 -0.612478 0.389631 38 6 0 -6.271864 0.021718 -0.494698 39 1 0 -7.236643 -0.394148 -0.228579 40 1 0 -6.272849 1.098757 -0.338426 41 1 0 -6.035417 -0.214502 -1.530540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389771 0.000000 3 C 2.403400 1.401566 0.000000 4 C 2.785837 2.429764 1.392765 0.000000 5 C 2.406654 2.792231 2.401913 1.389548 0.000000 6 C 1.391602 2.417730 2.777906 2.413539 1.390931 7 C 2.547977 1.506513 2.492693 3.787308 4.297467 8 O 2.776764 2.412529 3.703938 4.840615 5.016940 9 C 3.866499 3.489071 4.687824 5.865989 6.083281 10 C 3.986164 3.377937 4.288379 5.451536 5.837284 11 C 3.694970 2.617694 3.190108 4.496426 5.189186 12 C 4.044958 2.942592 2.951643 4.052863 4.909631 13 O 3.611770 2.338947 1.355613 2.416699 3.664478 14 H 1.079785 2.130328 3.377858 3.865578 3.389627 15 H 3.866513 3.401806 2.140067 1.080877 2.159275 16 H 3.388964 3.874070 3.380562 2.139259 1.081843 17 H 5.063678 4.408506 5.197629 6.373480 6.832716 18 H 3.645087 3.310609 4.213713 5.175017 5.386670 19 H 4.120157 4.092506 5.389580 6.435692 6.437960 20 H 4.596087 3.438706 3.892244 5.258465 6.068825 21 H 2.147084 3.394655 3.859064 3.393245 2.149186 22 H 4.778855 4.251318 5.358611 6.627876 6.962180 23 H 3.513484 2.638384 2.563411 3.401117 4.118442 24 C 5.381953 4.233730 3.959298 4.940435 5.953708 25 C 6.017512 4.999467 4.465743 5.107783 6.112996 26 C 6.406656 5.167568 4.969900 6.076008 7.156657 27 C 7.366864 6.312325 5.697017 6.281650 7.346562 28 H 5.593492 4.748391 4.153537 4.552432 5.436790 29 C 7.691048 6.447329 6.099249 7.091048 8.237083 30 H 6.334558 5.081146 5.087538 6.332741 7.370268 31 C 8.120222 6.948080 6.417350 7.187469 8.328831 32 H 8.008354 7.038764 6.326802 6.715786 7.734888 33 H 8.501054 7.225772 6.932848 7.987090 9.154322 34 H 4.352669 3.195886 1.968452 2.522291 3.892563 35 Cl 6.069963 5.052745 3.742221 3.733705 5.039511 36 H 3.248691 2.122593 2.733392 4.055820 4.731501 37 O 9.411492 8.240944 7.642879 8.335181 9.498066 38 C 10.388258 9.153265 8.619400 9.422321 10.627921 39 H 11.329076 10.111680 9.515143 10.236018 11.443356 40 H 10.464976 9.254476 8.879083 9.781984 10.934055 41 H 10.287470 8.989657 8.410430 9.248017 10.515166 6 7 8 9 10 6 C 0.000000 7 C 3.820254 0.000000 8 O 4.167152 1.425761 0.000000 9 C 5.228726 2.349633 1.427378 0.000000 10 C 5.216903 2.420626 2.343194 1.520399 0.000000 11 C 4.868462 1.572269 2.389574 2.364273 1.550277 12 C 4.911108 2.588366 3.646399 3.668813 2.471456 13 O 4.131601 2.706108 4.117602 4.914529 4.351910 14 H 2.151891 2.750515 2.395335 3.392331 3.824020 15 H 3.400445 4.632650 5.797533 6.781066 6.250917 16 H 2.148691 5.379121 6.071532 7.129528 6.859837 17 H 6.265799 3.378996 3.297614 2.195129 1.087019 18 H 4.723818 2.825690 2.753612 2.162167 1.089702 19 H 5.411679 3.214659 2.047529 1.088507 2.191731 20 H 5.799619 2.166160 2.868961 2.705077 2.153732 21 H 1.081162 4.692446 4.789808 5.795547 5.901068 22 H 6.164598 2.892219 2.077704 1.094533 2.165572 23 H 4.169439 2.829701 3.837349 4.014178 2.856347 24 C 6.146232 3.836169 4.907557 4.768143 3.471182 25 C 6.516751 4.952355 6.059598 5.967296 4.584148 26 C 7.303966 4.429909 5.404641 5.109995 3.960772 27 C 7.837096 6.189205 7.299957 7.122248 5.721787 28 H 5.904808 5.004385 6.093313 6.114433 4.750405 29 C 8.506131 5.779909 6.768295 6.425560 5.242291 30 H 7.376188 4.075614 4.911476 4.563647 3.649153 31 C 8.750233 6.548347 7.617141 7.331155 6.008685 32 H 8.329337 7.074480 8.196283 8.048294 6.619375 33 H 9.387270 6.411920 7.323938 6.915436 5.855412 34 H 4.634443 3.687118 5.097302 5.833510 5.126671 35 Cl 6.072358 5.608380 7.014768 7.639895 6.737437 36 H 4.415693 1.092913 2.059686 3.025393 3.255789 37 O 9.991201 7.857905 8.928127 8.610939 7.285346 38 C 11.072329 8.590687 9.603793 9.215720 7.991776 39 H 11.950349 9.613987 10.646872 10.260589 9.003946 40 H 11.249488 8.556558 9.442463 8.905967 7.704981 41 H 10.991031 8.391180 9.451197 9.168032 8.052578 11 12 13 14 15 11 C 0.000000 12 C 1.462445 0.000000 13 O 2.942156 2.531523 0.000000 14 H 3.898650 4.520151 4.467237 0.000000 15 H 5.173558 4.521337 2.668763 4.946181 0.000000 16 H 6.236857 5.854968 4.548704 4.287771 2.483007 17 H 2.199077 2.892405 5.075292 4.889540 7.097209 18 H 2.187323 2.619612 4.519706 3.488471 6.002448 19 H 3.335761 4.504807 5.798248 3.407973 7.412123 20 H 1.086510 2.115560 3.339741 4.760578 5.843848 21 H 5.756378 5.856191 5.212555 2.481236 4.296640 22 H 2.770180 4.173313 5.374407 4.329225 7.490179 23 H 2.163838 1.083301 2.567819 4.094312 3.910935 24 C 2.552299 1.382090 3.180428 5.899497 5.155369 25 C 3.813717 2.415981 3.781151 6.649332 5.108725 26 C 3.061098 2.469826 3.979857 6.832716 6.261078 27 C 4.973369 3.668971 4.866415 8.004403 6.131643 28 H 4.077457 2.620858 3.752988 6.283716 4.539140 29 C 4.424778 3.708115 5.018075 8.161454 7.118608 30 H 2.764275 2.729683 4.121907 6.646030 6.631692 31 C 5.228985 4.179567 5.400996 8.689093 7.067679 32 H 5.924413 4.551688 5.581959 8.693399 6.449833 33 H 5.078677 4.586260 5.794200 8.918998 8.018638 34 H 3.733707 2.993260 1.003456 5.286072 2.356513 35 Cl 5.409870 4.345578 2.964595 7.059636 3.018433 36 H 2.153157 3.133147 2.620495 3.517855 4.775729 37 O 6.540219 5.496543 6.594362 9.999427 8.114720 38 C 7.253291 6.414349 7.477066 10.922910 9.224136 39 H 8.282631 7.376849 8.382000 11.893321 9.966358 40 H 7.134406 6.432701 7.781259 10.901477 9.696629 41 H 7.158778 6.416121 7.180949 10.847923 9.021773 16 17 18 19 20 16 H 0.000000 17 H 7.838921 0.000000 18 H 6.341868 1.772737 0.000000 19 H 7.431419 2.732177 2.434818 0.000000 20 H 7.120914 2.418648 3.053189 3.768361 0.000000 21 H 2.479123 6.942594 5.316578 5.791406 6.707915 22 H 8.028026 2.440462 3.056295 1.777568 2.667434 23 H 5.003122 3.443535 2.584097 4.682234 3.055903 24 C 6.813516 3.506817 3.696110 5.629792 2.722220 25 C 6.808248 4.612714 4.535407 6.730609 4.131020 26 C 8.056039 3.723943 4.488692 6.049999 2.688686 27 C 7.976924 5.573747 5.745793 7.904961 5.094479 28 H 6.038843 4.941222 4.468312 6.779227 4.630995 29 C 9.067144 4.871936 5.717804 7.340430 4.013471 30 H 8.339519 3.383053 4.403233 5.552533 2.051089 31 C 9.040127 5.692758 6.262822 8.185305 5.054056 32 H 8.246196 6.490845 6.523325 8.781043 6.125730 33 H 10.010923 5.385350 6.455293 7.846087 4.474056 34 H 4.608853 5.766210 5.218207 6.708223 4.092076 35 Cl 5.432825 7.224941 6.738525 8.503109 5.697100 36 H 5.787835 4.068986 3.836360 3.963360 2.256118 37 O 10.150479 6.899950 7.531293 9.455167 6.315295 38 C 11.332651 7.502234 8.387806 10.092971 6.830512 39 H 12.093153 8.505933 9.348663 11.121001 7.895505 40 H 11.699144 7.089878 8.148334 9.738652 6.656058 41 H 11.236779 7.637752 8.541790 10.111219 6.636786 21 22 23 24 25 21 H 0.000000 22 H 6.765570 0.000000 23 H 5.077052 4.733208 0.000000 24 C 7.110711 5.084962 2.100166 0.000000 25 C 7.445096 6.399640 2.560929 1.427955 0.000000 26 C 8.287227 5.124429 3.414818 1.423407 2.444870 27 C 8.768855 7.441833 3.920387 2.429801 1.361467 28 H 6.776455 6.707939 2.294686 2.164798 1.080229 29 C 9.498507 6.381296 4.529916 2.429771 2.803481 30 H 8.347636 4.386471 3.796922 2.172680 3.428115 31 C 9.722840 7.445294 4.734930 2.798356 2.397508 32 H 9.219983 8.431654 4.615498 3.420945 2.137563 33 H 10.387159 6.707509 5.488731 3.406168 3.880924 34 H 5.701431 6.297176 2.929704 3.293737 3.544486 35 Cl 7.068343 8.094591 4.203085 4.102907 3.701434 36 H 5.323206 3.232018 3.553291 4.162676 5.342703 37 O 10.960940 8.680866 6.010962 4.116722 3.563171 38 C 12.066196 9.121024 7.080263 5.049009 4.790559 39 H 12.936722 10.186971 7.974736 5.998471 5.573229 40 H 12.219506 8.741777 7.168064 5.113221 5.036357 41 H 12.019974 9.009187 7.151107 5.100555 5.015698 26 27 28 29 30 26 C 0.000000 27 C 2.803340 0.000000 28 H 3.420421 2.121061 0.000000 29 C 1.365793 2.454020 3.883434 0.000000 30 H 1.079103 3.882441 4.319287 2.111189 0.000000 31 C 2.401443 1.411918 3.382755 1.414495 3.378062 32 H 3.882286 1.079712 2.473638 3.420170 4.961327 33 H 2.120569 3.431611 4.960877 1.077525 2.426601 34 H 4.125103 4.481889 3.460949 4.948564 4.472399 35 Cl 4.847357 4.148868 3.559715 5.190519 5.484630 36 H 4.511136 6.474322 5.519699 5.803835 4.027753 37 O 3.631242 2.313987 4.433033 2.413026 4.516019 38 C 4.200072 3.660665 5.745052 2.835546 4.844489 39 H 5.244206 4.326951 6.447394 3.887089 5.922731 40 H 4.133189 4.036522 6.031778 2.824844 4.646373 41 H 4.129644 4.022402 6.002767 2.826165 4.645636 31 32 33 34 35 31 C 0.000000 32 H 2.148542 0.000000 33 H 2.170672 4.308706 0.000000 34 H 5.105239 5.068813 5.766262 0.000000 35 Cl 4.876333 4.374765 6.012486 1.964792 0.000000 36 H 6.678600 7.396895 6.319918 3.605035 5.537973 37 O 1.320612 2.512131 2.702207 6.201214 5.662751 38 C 2.395447 3.951672 2.535237 7.151474 6.700461 39 H 3.239951 4.372951 3.615103 7.979037 7.322107 40 H 2.722358 4.453546 2.332986 7.583819 7.373464 41 H 2.717349 4.435011 2.345301 6.854307 6.426815 36 37 38 39 40 36 H 0.000000 37 O 7.947822 0.000000 38 C 8.562110 1.439776 0.000000 39 H 9.596201 2.017024 1.083772 0.000000 40 H 8.570868 2.085417 1.088317 1.780373 0.000000 41 H 8.227136 2.084289 1.088429 1.780539 1.789458 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3907623 0.1591407 0.1220429 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1901.8274039116 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1901.7362073444 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53967 LenP2D= 109359. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.02D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000257 -0.001073 -0.002229 Rot= 1.000000 0.000492 0.000065 -0.000102 Ang= 0.06 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26856192. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 2983. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2992 2941. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 2983. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 2517 439. Error on total polarization charges = 0.01952 SCF Done: E(RB3LYP) = -1383.68694658 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.60931544D+02 **** Warning!!: The smallest alpha delta epsilon is 0.97506176D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41725 -19.20704 -19.15063 -19.14200 -10.29339 Alpha occ. eigenvalues -- -10.25776 -10.24697 -10.24149 -10.23714 -10.22800 Alpha occ. eigenvalues -- -10.22543 -10.22121 -10.21952 -10.21338 -10.21024 Alpha occ. eigenvalues -- -10.20428 -10.19568 -10.18343 -10.17847 -10.17731 Alpha occ. eigenvalues -- -10.17328 -10.17130 -9.35004 -7.10637 -7.10565 Alpha occ. eigenvalues -- -7.10560 -1.11958 -1.05930 -1.05418 -0.90529 Alpha occ. eigenvalues -- -0.86179 -0.85153 -0.80268 -0.79677 -0.78826 Alpha occ. eigenvalues -- -0.75351 -0.74393 -0.72948 -0.70939 -0.69027 Alpha occ. eigenvalues -- -0.65708 -0.63905 -0.62905 -0.61105 -0.60818 Alpha occ. eigenvalues -- -0.57794 -0.57032 -0.54647 -0.54505 -0.52778 Alpha occ. eigenvalues -- -0.51089 -0.50343 -0.49776 -0.49170 -0.47918 Alpha occ. eigenvalues -- -0.47452 -0.46668 -0.45543 -0.44527 -0.44356 Alpha occ. eigenvalues -- -0.43545 -0.43271 -0.42435 -0.42083 -0.41495 Alpha occ. eigenvalues -- -0.40292 -0.39503 -0.38744 -0.37916 -0.37315 Alpha occ. eigenvalues -- -0.36799 -0.36228 -0.35740 -0.34681 -0.34244 Alpha occ. eigenvalues -- -0.33791 -0.30168 -0.28238 -0.27590 -0.25912 Alpha occ. eigenvalues -- -0.25574 -0.25024 -0.24929 -0.23152 Alpha virt. eigenvalues -- -0.13401 -0.04308 -0.01868 -0.00764 -0.00257 Alpha virt. eigenvalues -- 0.03117 0.04150 0.04495 0.05092 0.05732 Alpha virt. eigenvalues -- 0.06457 0.07261 0.07530 0.08627 0.08844 Alpha virt. eigenvalues -- 0.09211 0.09632 0.09785 0.10456 0.10975 Alpha virt. eigenvalues -- 0.11386 0.11780 0.12129 0.12311 0.12910 Alpha virt. eigenvalues -- 0.13521 0.13943 0.14387 0.14521 0.15292 Alpha virt. eigenvalues -- 0.16063 0.16607 0.17238 0.17809 0.18310 Alpha virt. eigenvalues -- 0.18862 0.19554 0.19745 0.19962 0.20397 Alpha virt. eigenvalues -- 0.21234 0.21330 0.21657 0.21919 0.22598 Alpha virt. eigenvalues -- 0.23018 0.23053 0.23816 0.24256 0.24666 Alpha virt. eigenvalues -- 0.24995 0.25423 0.25773 0.27000 0.27315 Alpha virt. eigenvalues -- 0.27734 0.27986 0.28676 0.29066 0.29791 Alpha virt. eigenvalues -- 0.30134 0.30918 0.31118 0.31972 0.32149 Alpha virt. eigenvalues -- 0.32499 0.33416 0.33481 0.33572 0.34001 Alpha virt. eigenvalues -- 0.34657 0.35249 0.35325 0.35769 0.36257 Alpha virt. eigenvalues -- 0.36862 0.37238 0.37318 0.37603 0.38068 Alpha virt. eigenvalues -- 0.38610 0.38783 0.39282 0.39455 0.39848 Alpha virt. eigenvalues -- 0.40246 0.40728 0.41007 0.41256 0.41733 Alpha virt. eigenvalues -- 0.42318 0.42388 0.42827 0.42944 0.43364 Alpha virt. eigenvalues -- 0.43531 0.44103 0.44235 0.44471 0.44988 Alpha virt. eigenvalues -- 0.45471 0.45854 0.46023 0.46400 0.46817 Alpha virt. eigenvalues -- 0.46896 0.47671 0.48467 0.48682 0.48927 Alpha virt. eigenvalues -- 0.49678 0.49861 0.50175 0.50404 0.50808 Alpha virt. eigenvalues -- 0.51527 0.52138 0.52265 0.53235 0.53648 Alpha virt. eigenvalues -- 0.54176 0.54918 0.55877 0.57178 0.57948 Alpha virt. eigenvalues -- 0.58316 0.59122 0.59263 0.59881 0.60570 Alpha virt. eigenvalues -- 0.60810 0.61266 0.61507 0.62124 0.63153 Alpha virt. eigenvalues -- 0.63204 0.63854 0.64600 0.65529 0.66111 Alpha virt. eigenvalues -- 0.66545 0.66764 0.67074 0.67557 0.68079 Alpha virt. eigenvalues -- 0.68120 0.68818 0.69549 0.70626 0.71337 Alpha virt. eigenvalues -- 0.71740 0.72184 0.72303 0.73561 0.74080 Alpha virt. eigenvalues -- 0.74572 0.75521 0.75996 0.76535 0.76690 Alpha virt. eigenvalues -- 0.77556 0.78503 0.78793 0.79065 0.79784 Alpha virt. eigenvalues -- 0.80442 0.81214 0.81844 0.82119 0.82915 Alpha virt. eigenvalues -- 0.83564 0.84159 0.84959 0.85206 0.86265 Alpha virt. eigenvalues -- 0.86454 0.87493 0.88079 0.88826 0.89162 Alpha virt. eigenvalues -- 0.90043 0.90986 0.91291 0.91830 0.92441 Alpha virt. eigenvalues -- 0.92999 0.93589 0.94087 0.94592 0.94852 Alpha virt. eigenvalues -- 0.95600 0.96374 0.96460 0.97285 0.97380 Alpha virt. eigenvalues -- 0.98089 0.98478 0.99032 0.99699 1.00423 Alpha virt. eigenvalues -- 1.00769 1.01595 1.01950 1.02284 1.03049 Alpha virt. eigenvalues -- 1.04202 1.04584 1.05006 1.05306 1.06267 Alpha virt. eigenvalues -- 1.06447 1.07096 1.07723 1.08177 1.09011 Alpha virt. eigenvalues -- 1.10287 1.10541 1.11268 1.11745 1.13416 Alpha virt. eigenvalues -- 1.13711 1.14473 1.14655 1.15443 1.16167 Alpha virt. eigenvalues -- 1.17139 1.17702 1.18217 1.18626 1.19391 Alpha virt. eigenvalues -- 1.20077 1.20407 1.21216 1.21693 1.21999 Alpha virt. eigenvalues -- 1.22835 1.23783 1.24073 1.24416 1.24953 Alpha virt. eigenvalues -- 1.26378 1.26689 1.26808 1.28379 1.29306 Alpha virt. eigenvalues -- 1.29948 1.30227 1.30708 1.31683 1.31960 Alpha virt. eigenvalues -- 1.32024 1.32512 1.33107 1.34034 1.34492 Alpha virt. eigenvalues -- 1.34735 1.35541 1.35828 1.36654 1.37608 Alpha virt. eigenvalues -- 1.37802 1.37920 1.38732 1.38823 1.39297 Alpha virt. eigenvalues -- 1.39661 1.40585 1.41180 1.41980 1.42467 Alpha virt. eigenvalues -- 1.43138 1.43500 1.44900 1.45560 1.45767 Alpha virt. eigenvalues -- 1.46259 1.47360 1.47694 1.48374 1.48981 Alpha virt. eigenvalues -- 1.49350 1.50266 1.50324 1.51057 1.51882 Alpha virt. eigenvalues -- 1.52620 1.53185 1.53584 1.54329 1.54913 Alpha virt. eigenvalues -- 1.55623 1.56070 1.57272 1.57681 1.58468 Alpha virt. eigenvalues -- 1.58805 1.59564 1.59689 1.61703 1.62275 Alpha virt. eigenvalues -- 1.62620 1.63989 1.64424 1.65291 1.65646 Alpha virt. eigenvalues -- 1.66470 1.66852 1.67114 1.68134 1.68629 Alpha virt. eigenvalues -- 1.69877 1.71147 1.72888 1.73055 1.73479 Alpha virt. eigenvalues -- 1.75161 1.75828 1.76497 1.77882 1.78373 Alpha virt. eigenvalues -- 1.79620 1.81231 1.81342 1.82282 1.83508 Alpha virt. eigenvalues -- 1.83873 1.84363 1.84973 1.86017 1.86871 Alpha virt. eigenvalues -- 1.87945 1.88131 1.89584 1.89856 1.90238 Alpha virt. eigenvalues -- 1.90838 1.91452 1.92553 1.94015 1.94608 Alpha virt. eigenvalues -- 1.95884 1.97154 1.97418 1.97744 1.99524 Alpha virt. eigenvalues -- 1.99825 2.00353 2.02748 2.03331 2.03980 Alpha virt. eigenvalues -- 2.04379 2.05462 2.06535 2.07060 2.07584 Alpha virt. eigenvalues -- 2.09774 2.10832 2.12134 2.12870 2.13635 Alpha virt. eigenvalues -- 2.14276 2.14987 2.16256 2.16536 2.16815 Alpha virt. eigenvalues -- 2.17412 2.17975 2.18595 2.18672 2.19291 Alpha virt. eigenvalues -- 2.20031 2.21001 2.21756 2.23470 2.24119 Alpha virt. eigenvalues -- 2.25079 2.26028 2.26121 2.27479 2.28197 Alpha virt. eigenvalues -- 2.28910 2.30311 2.30484 2.31959 2.32896 Alpha virt. eigenvalues -- 2.33886 2.34329 2.34817 2.36853 2.37040 Alpha virt. eigenvalues -- 2.37714 2.39045 2.40435 2.41087 2.41680 Alpha virt. eigenvalues -- 2.43055 2.45227 2.46149 2.48232 2.49180 Alpha virt. eigenvalues -- 2.50024 2.50850 2.52430 2.53690 2.54414 Alpha virt. eigenvalues -- 2.54954 2.56435 2.57672 2.58556 2.59146 Alpha virt. eigenvalues -- 2.60267 2.62217 2.63452 2.64247 2.65018 Alpha virt. eigenvalues -- 2.65532 2.66520 2.66682 2.67643 2.68478 Alpha virt. eigenvalues -- 2.68966 2.70345 2.70701 2.71568 2.71935 Alpha virt. eigenvalues -- 2.72653 2.73681 2.74101 2.74777 2.75226 Alpha virt. eigenvalues -- 2.75901 2.76279 2.76439 2.76716 2.78037 Alpha virt. eigenvalues -- 2.78384 2.78810 2.80330 2.80450 2.81640 Alpha virt. eigenvalues -- 2.82489 2.83111 2.83277 2.83613 2.84414 Alpha virt. eigenvalues -- 2.85351 2.85726 2.85916 2.86389 2.86595 Alpha virt. eigenvalues -- 2.87861 2.88348 2.89455 2.90249 2.90625 Alpha virt. eigenvalues -- 2.91646 2.92185 2.92393 2.93041 2.93620 Alpha virt. eigenvalues -- 2.95537 2.95858 2.96205 2.96635 2.97624 Alpha virt. eigenvalues -- 2.97898 2.98438 2.99286 2.99800 3.00775 Alpha virt. eigenvalues -- 3.00915 3.01671 3.02224 3.02543 3.02794 Alpha virt. eigenvalues -- 3.03218 3.03562 3.03827 3.04551 3.05292 Alpha virt. eigenvalues -- 3.05853 3.06562 3.07081 3.07259 3.07756 Alpha virt. eigenvalues -- 3.07977 3.09352 3.10084 3.10435 3.11574 Alpha virt. eigenvalues -- 3.12291 3.12863 3.13202 3.13445 3.13824 Alpha virt. eigenvalues -- 3.14426 3.15010 3.15788 3.16302 3.16706 Alpha virt. eigenvalues -- 3.17633 3.17997 3.18047 3.19446 3.20258 Alpha virt. eigenvalues -- 3.20719 3.21352 3.21633 3.22084 3.22385 Alpha virt. eigenvalues -- 3.23837 3.24158 3.25050 3.25463 3.26897 Alpha virt. eigenvalues -- 3.26980 3.27244 3.27548 3.28147 3.28591 Alpha virt. eigenvalues -- 3.29241 3.30219 3.30371 3.30837 3.31550 Alpha virt. eigenvalues -- 3.32386 3.33613 3.33829 3.34378 3.34753 Alpha virt. eigenvalues -- 3.35377 3.36273 3.36825 3.37432 3.38293 Alpha virt. eigenvalues -- 3.38958 3.39772 3.39867 3.40210 3.41643 Alpha virt. eigenvalues -- 3.42358 3.42746 3.44141 3.44453 3.45010 Alpha virt. eigenvalues -- 3.45033 3.45736 3.46011 3.46514 3.47266 Alpha virt. eigenvalues -- 3.48336 3.48925 3.49727 3.49906 3.50071 Alpha virt. eigenvalues -- 3.51089 3.51430 3.51888 3.52725 3.53094 Alpha virt. eigenvalues -- 3.53989 3.54795 3.55440 3.55753 3.57429 Alpha virt. eigenvalues -- 3.57972 3.58932 3.59326 3.60058 3.60732 Alpha virt. eigenvalues -- 3.61806 3.62102 3.62701 3.63201 3.64775 Alpha virt. eigenvalues -- 3.64793 3.65988 3.66913 3.67596 3.67695 Alpha virt. eigenvalues -- 3.69413 3.69663 3.70175 3.70749 3.71807 Alpha virt. eigenvalues -- 3.72372 3.73225 3.73676 3.74384 3.75148 Alpha virt. eigenvalues -- 3.76042 3.76433 3.77302 3.77543 3.78685 Alpha virt. eigenvalues -- 3.79136 3.80035 3.80201 3.80693 3.80964 Alpha virt. eigenvalues -- 3.81242 3.82867 3.83313 3.84439 3.84807 Alpha virt. eigenvalues -- 3.85337 3.85945 3.86193 3.87185 3.87691 Alpha virt. eigenvalues -- 3.87754 3.88435 3.89025 3.89285 3.90704 Alpha virt. eigenvalues -- 3.91420 3.91713 3.92202 3.93271 3.94644 Alpha virt. eigenvalues -- 3.94928 3.96169 3.96363 3.97436 3.97817 Alpha virt. eigenvalues -- 3.98496 3.98893 3.99851 4.01194 4.02381 Alpha virt. eigenvalues -- 4.02873 4.03656 4.04049 4.04973 4.05485 Alpha virt. eigenvalues -- 4.06126 4.06837 4.07557 4.08491 4.09269 Alpha virt. eigenvalues -- 4.09638 4.10006 4.10428 4.11693 4.12153 Alpha virt. eigenvalues -- 4.12734 4.13737 4.15212 4.15339 4.15891 Alpha virt. eigenvalues -- 4.16872 4.17085 4.18743 4.19712 4.19997 Alpha virt. eigenvalues -- 4.20516 4.21058 4.21400 4.22481 4.23056 Alpha virt. eigenvalues -- 4.23501 4.23698 4.24449 4.24844 4.25204 Alpha virt. eigenvalues -- 4.26034 4.27218 4.27376 4.27788 4.28714 Alpha virt. eigenvalues -- 4.29291 4.29929 4.31049 4.31194 4.32821 Alpha virt. eigenvalues -- 4.33380 4.34206 4.35019 4.35748 4.36990 Alpha virt. eigenvalues -- 4.37877 4.38102 4.38681 4.40751 4.41542 Alpha virt. eigenvalues -- 4.43001 4.43738 4.44580 4.45290 4.47423 Alpha virt. eigenvalues -- 4.48881 4.49775 4.49972 4.50706 4.51239 Alpha virt. eigenvalues -- 4.52180 4.52426 4.53152 4.53820 4.55289 Alpha virt. eigenvalues -- 4.56590 4.57217 4.59464 4.60216 4.61826 Alpha virt. eigenvalues -- 4.61986 4.63687 4.64784 4.65552 4.66520 Alpha virt. eigenvalues -- 4.68168 4.68434 4.68768 4.70578 4.70906 Alpha virt. eigenvalues -- 4.71278 4.71393 4.72243 4.72925 4.73295 Alpha virt. eigenvalues -- 4.74405 4.75871 4.76591 4.77181 4.78374 Alpha virt. eigenvalues -- 4.80305 4.80874 4.81512 4.82656 4.85437 Alpha virt. eigenvalues -- 4.86630 4.87920 4.88620 4.90440 4.90626 Alpha virt. eigenvalues -- 4.91398 4.93363 4.94168 4.95729 4.95900 Alpha virt. eigenvalues -- 4.96181 4.97248 4.97849 4.99692 5.00150 Alpha virt. eigenvalues -- 5.01645 5.02336 5.03031 5.04758 5.04982 Alpha virt. eigenvalues -- 5.07530 5.10862 5.11558 5.12541 5.12828 Alpha virt. eigenvalues -- 5.14156 5.14504 5.16727 5.17544 5.18462 Alpha virt. eigenvalues -- 5.19586 5.20517 5.22479 5.23112 5.24903 Alpha virt. eigenvalues -- 5.25694 5.26373 5.27208 5.29404 5.30269 Alpha virt. eigenvalues -- 5.30728 5.31589 5.32350 5.33677 5.34805 Alpha virt. eigenvalues -- 5.35686 5.36676 5.38073 5.38192 5.40405 Alpha virt. eigenvalues -- 5.42204 5.42944 5.44689 5.45671 5.47825 Alpha virt. eigenvalues -- 5.50359 5.51700 5.52736 5.53328 5.54432 Alpha virt. eigenvalues -- 5.54921 5.56004 5.57782 5.59238 5.60783 Alpha virt. eigenvalues -- 5.61813 5.63733 5.64436 5.66875 5.68399 Alpha virt. eigenvalues -- 5.69480 5.70521 5.73317 5.75511 5.76118 Alpha virt. eigenvalues -- 5.79015 5.81224 5.84622 5.87109 5.89023 Alpha virt. eigenvalues -- 5.93085 5.94098 5.97684 6.01625 6.05544 Alpha virt. eigenvalues -- 6.05880 6.09520 6.10304 6.20481 6.23043 Alpha virt. eigenvalues -- 6.25578 6.31552 6.34073 6.41660 6.43230 Alpha virt. eigenvalues -- 6.49473 6.58483 6.66578 6.69116 6.78739 Alpha virt. eigenvalues -- 6.81917 6.84458 6.85631 6.88830 6.90667 Alpha virt. eigenvalues -- 6.91165 6.93289 7.11276 7.16481 7.28446 Alpha virt. eigenvalues -- 7.28889 7.42014 7.47202 7.48808 7.57773 Alpha virt. eigenvalues -- 8.13196 8.13278 8.16952 8.19560 8.27290 Alpha virt. eigenvalues -- 10.78289 10.82220 10.97353 22.64353 22.80037 Alpha virt. eigenvalues -- 23.00248 23.06267 23.11373 23.13600 23.15058 Alpha virt. eigenvalues -- 23.20598 23.22509 23.25748 23.27990 23.30276 Alpha virt. eigenvalues -- 23.35051 23.41109 23.49999 23.55539 24.02166 Alpha virt. eigenvalues -- 24.05886 24.83134 44.24806 44.31376 44.43929 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.345497 0.030176 0.253018 -0.272330 0.144020 0.301158 2 C 0.030176 6.393622 -0.426498 0.341099 -0.290773 0.156356 3 C 0.253018 -0.426498 5.855270 -0.026859 0.299127 -0.277143 4 C -0.272330 0.341099 -0.026859 5.518591 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-0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H 0.000000 0.000001 0.000000 -0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.001963 0.000827 -0.000075 0.000393 0.000113 25 C 0.001807 -0.000300 0.000107 -0.000436 -0.000039 26 C 0.013159 -0.005764 0.000502 -0.002532 -0.001409 27 C -0.050290 0.001842 -0.001075 0.002734 0.001324 28 H -0.000134 0.000022 0.000000 -0.000003 -0.000001 29 C -0.081446 -0.007318 -0.000920 0.004548 0.003560 30 H -0.000072 -0.000087 0.000002 -0.000028 0.000006 31 C 0.404607 -0.056015 0.003169 -0.008410 -0.007207 32 H 0.010464 -0.000437 -0.000213 0.000163 0.000122 33 H -0.007702 0.003546 -0.000498 0.001540 0.000978 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000013 -0.000014 0.000000 0.000000 -0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.812049 0.230530 -0.027186 -0.036522 -0.036233 38 C 0.230530 4.764086 0.404164 0.408973 0.410004 39 H -0.027186 0.404164 0.517151 -0.018837 -0.018511 40 H -0.036522 0.408973 -0.018837 0.540375 -0.031824 41 H -0.036233 0.410004 -0.018511 -0.031824 0.538025 Mulliken charges: 1 1 C -0.185193 2 C -0.046687 3 C 0.166906 4 C -0.186741 5 C -0.138440 6 C -0.182689 7 C 0.209267 8 O -0.365757 9 C 0.027538 10 C -0.180878 11 C 0.025571 12 C 0.100178 13 O -0.387678 14 H 0.146795 15 H 0.108252 16 H 0.148481 17 H 0.108991 18 H 0.102999 19 H 0.098974 20 H 0.084830 21 H 0.144679 22 H 0.088198 23 H 0.177884 24 C 0.001668 25 C -0.062446 26 C -0.149019 27 C -0.189015 28 H 0.143856 29 C -0.149072 30 H 0.160428 31 C 0.312554 32 H 0.152480 33 H 0.154189 34 H 0.232404 35 Cl -0.822793 36 H 0.111382 37 O -0.231138 38 C -0.154138 39 H 0.142222 40 H 0.139858 41 H 0.141100 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038399 2 C -0.046687 3 C 0.166906 4 C -0.078488 5 C 0.010041 6 C -0.038010 7 C 0.320649 8 O -0.365757 9 C 0.214710 10 C 0.031112 11 C 0.110401 12 C 0.278063 13 O -0.155275 24 C 0.001668 25 C 0.081410 26 C 0.011409 27 C -0.036534 29 C 0.005117 31 C 0.312554 35 Cl -0.822793 37 O -0.231138 38 C 0.269041 Electronic spatial extent (au): = 8750.2049 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.9951 Y= 16.5558 Z= 3.4408 Tot= 18.7044 Quadrupole moment (field-independent basis, Debye-Ang): XX= -93.7139 YY= -175.4060 ZZ= -135.8945 XY= -14.4707 XZ= 11.4731 YZ= -14.2145 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 41.2909 YY= -40.4012 ZZ= -0.8897 XY= -14.4707 XZ= 11.4731 YZ= -14.2145 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -365.2157 YYY= 406.0637 ZZZ= 28.5195 XYY= 45.4685 XXY= 81.3630 XXZ= -1.3587 XZZ= -25.5608 YZZ= 70.7224 YYZ= 54.8748 XYZ= 19.2484 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5978.0412 YYYY= -3930.2737 ZZZZ= -601.4356 XXXY= -168.8282 XXXZ= 405.0711 YYYX= -186.9064 YYYZ= -148.2046 ZZZX= -29.3395 ZZZY= -12.6816 XXYY= -1846.8068 XXZZ= -1390.4036 YYZZ= -670.6744 XXYZ= -41.6309 YYXZ= 4.7467 ZZXY= 0.5089 N-N= 1.901736207344D+03 E-N=-7.049011549845D+03 KE= 1.378342984038D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 591.433 30.865 366.737 26.643 -33.007 285.852 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53967 LenP2D= 109359. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020195 0.000022201 -0.000004816 2 6 -0.000009065 -0.000000033 -0.000016338 3 6 0.000005047 -0.000010070 0.000006626 4 6 0.000011696 0.000016376 0.000030128 5 6 -0.000000971 0.000038907 0.000038944 6 6 -0.000016454 0.000050373 0.000020751 7 6 -0.000014534 -0.000004632 -0.000046162 8 8 -0.000138615 0.000060393 -0.000055375 9 6 0.000068221 -0.000009506 -0.000036901 10 6 0.000043859 -0.000047097 0.000020470 11 6 -0.000002884 0.000019320 -0.000000483 12 6 -0.000008083 -0.000002750 -0.000008296 13 8 0.000014557 -0.000036753 -0.000001631 14 1 -0.000030285 0.000030844 -0.000019988 15 1 0.000023915 0.000006525 0.000043967 16 1 0.000003377 0.000056842 0.000060185 17 1 0.000102187 -0.000059080 0.000059843 18 1 0.000056841 -0.000054923 -0.000050454 19 1 0.000031943 -0.000091387 -0.000054196 20 1 0.000006024 0.000025295 0.000038973 21 1 -0.000023805 0.000066184 0.000029147 22 1 0.000040686 -0.000028424 0.000098617 23 1 -0.000010823 -0.000012858 -0.000026548 24 6 -0.000012656 0.000000423 -0.000011122 25 6 -0.000001231 -0.000013526 -0.000030777 26 6 -0.000005641 0.000017215 0.000007538 27 6 -0.000011919 -0.000017062 -0.000034960 28 1 -0.000007554 -0.000027189 -0.000047193 29 6 -0.000015248 0.000015862 0.000006980 30 1 -0.000013879 0.000028702 0.000025916 31 6 -0.000002747 -0.000000417 -0.000015374 32 1 -0.000001832 -0.000028244 -0.000051573 33 1 -0.000008683 0.000028987 0.000023242 34 1 0.000017098 -0.000032036 0.000001099 35 17 0.000025236 -0.000043864 0.000015588 36 1 -0.000046029 -0.000034443 0.000002191 37 8 -0.000009027 0.000002524 -0.000024972 38 6 -0.000007648 0.000018595 -0.000006105 39 1 -0.000006889 0.000008013 -0.000010982 40 1 -0.000010914 -0.000000089 0.000020897 41 1 -0.000013074 0.000040803 0.000003147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138615 RMS 0.000034526 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 40 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09989 NET REACTION COORDINATE UP TO THIS POINT = 4.89594 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.073653 -0.280700 0.358973 2 6 0 2.872172 -0.307387 -0.338946 3 6 0 2.207009 -1.531245 -0.494558 4 6 0 2.733399 -2.702644 0.044482 5 6 0 3.939976 -2.654459 0.732039 6 6 0 4.612168 -1.447431 0.893107 7 6 0 2.255135 0.916100 -0.965076 8 8 0 3.106786 2.048488 -0.806338 9 6 0 2.397518 3.142585 -0.224947 10 6 0 1.255405 2.510962 0.555012 11 6 0 0.855824 1.358763 -0.402038 12 6 0 0.080597 0.349305 0.318175 13 8 0 1.024042 -1.486010 -1.154954 14 1 0 4.584156 0.663568 0.476175 15 1 0 2.192129 -3.630255 -0.077464 16 1 0 4.352714 -3.565538 1.144310 17 1 0 0.426039 3.189195 0.738704 18 1 0 1.608875 2.115229 1.506810 19 1 0 3.089215 3.701213 0.403101 20 1 0 0.286898 1.781772 -1.225412 21 1 0 5.549857 -1.413549 1.430226 22 1 0 2.013739 3.803459 -1.008418 23 1 0 0.631238 -0.229983 1.049403 24 6 0 -1.287917 0.159049 0.290810 25 6 0 -1.862924 -0.793232 1.186268 26 6 0 -2.157207 0.852405 -0.597953 27 6 0 -3.205242 -1.019516 1.206729 28 1 0 -1.210202 -1.338217 1.852462 29 6 0 -3.503053 0.620091 -0.594887 30 1 0 -1.752515 1.570824 -1.294057 31 6 0 -4.044756 -0.320593 0.312092 32 1 0 -3.651533 -1.735699 1.880287 33 1 0 -4.142516 1.150799 -1.280815 34 1 0 0.473543 -2.311414 -1.005292 35 17 0 -0.763012 -3.801924 -0.670847 36 1 0 2.113118 0.724814 -2.031577 37 8 0 -5.330363 -0.612916 0.386527 38 6 0 -6.273599 0.024282 -0.495143 39 1 0 -7.238134 -0.392907 -0.230234 40 1 0 -6.274845 1.100718 -0.334816 41 1 0 -6.037389 -0.208001 -1.531920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389734 0.000000 3 C 2.403485 1.401601 0.000000 4 C 2.785857 2.429718 1.392777 0.000000 5 C 2.406613 2.792125 2.401942 1.389562 0.000000 6 C 1.391603 2.417694 2.778026 2.413607 1.390936 7 C 2.548027 1.506551 2.492630 3.787249 4.297416 8 O 2.778110 2.413224 3.704227 4.841133 5.017821 9 C 3.856069 3.484337 4.685475 5.861068 6.074596 10 C 3.971691 3.369895 4.283291 5.443050 5.824074 11 C 3.690718 2.616428 3.191615 4.496632 5.186914 12 C 4.042657 2.942099 2.952733 4.052982 4.908023 13 O 3.611769 2.338933 1.355574 2.416764 3.664517 14 H 1.079810 2.130274 3.377922 3.865623 3.389652 15 H 3.866540 3.401806 2.140101 1.080882 2.159268 16 H 3.388922 3.873965 3.380575 2.139249 1.081843 17 H 5.048708 4.401248 5.193779 6.365503 6.818804 18 H 3.623967 3.297242 4.202381 5.158959 5.365093 19 H 4.102036 4.082477 5.381700 6.423753 6.420792 20 H 4.593864 3.440066 3.898340 5.263838 6.070976 21 H 2.147117 3.394638 3.859181 3.393300 2.149196 22 H 4.774239 4.252547 5.362879 6.629924 6.960193 23 H 3.511337 2.637288 2.561279 3.397499 4.114189 24 C 5.380005 4.233260 3.960858 4.941755 5.953265 25 C 6.015817 4.998345 4.464771 5.106438 6.110985 26 C 6.404940 5.167868 4.973817 6.080224 7.158395 27 C 7.365247 6.311197 5.696376 6.281019 7.345237 28 H 5.591778 4.746647 4.150071 4.547795 5.432511 29 C 7.689457 6.447419 6.102714 7.095259 8.239059 30 H 6.332842 5.082090 5.093119 6.338584 7.373095 31 C 8.118642 6.947511 6.418794 7.189518 8.329419 32 H 8.006867 7.037314 6.324887 6.713607 7.732632 33 H 8.499619 7.226290 6.937436 7.992725 9.157415 34 H 4.352679 3.195866 1.968354 2.522308 3.892577 35 Cl 6.070658 5.053366 3.742738 3.734301 5.040125 36 H 3.251074 2.122876 2.731492 4.054903 4.732280 37 O 9.409923 8.240221 7.644057 8.337159 9.498761 38 C 10.386923 9.153116 8.622087 9.426205 10.630087 39 H 11.327678 10.111252 9.517163 10.239230 11.445118 40 H 10.463320 9.254766 8.882262 9.785596 10.935360 41 H 10.286590 8.989624 8.414106 9.253919 10.519433 6 7 8 9 10 6 C 0.000000 7 C 3.820305 0.000000 8 O 4.168422 1.425767 0.000000 9 C 5.217563 2.350596 1.427629 0.000000 10 C 5.201061 2.419444 2.344092 1.520430 0.000000 11 C 4.864386 1.571952 2.388726 2.364361 1.550217 12 C 4.908559 2.587780 3.648229 3.669540 2.471645 13 O 4.131670 2.705879 4.117286 4.916833 4.353539 14 H 2.151960 2.750512 2.396970 3.379125 3.807842 15 H 3.400488 4.632620 5.797929 6.777559 6.244359 16 H 2.148674 5.379074 6.072451 7.120153 6.845761 17 H 6.248665 3.378671 3.297692 2.194886 1.087010 18 H 4.699888 2.822371 2.756600 2.162499 1.089708 19 H 5.391477 3.213169 2.048060 1.088556 2.191491 20 H 5.798607 2.165899 2.863308 2.703232 2.153981 21 H 1.081159 4.692540 4.791296 5.782318 5.883035 22 H 6.159503 2.897756 2.077381 1.094472 2.165626 23 H 4.165862 2.829960 3.842336 4.014714 2.854257 24 C 6.144472 3.834526 4.907864 4.769688 3.474160 25 C 6.514655 4.950606 6.061672 5.969384 4.586955 26 C 7.303215 4.428047 5.402191 5.111711 3.965610 27 C 7.835393 6.187008 7.301150 7.124866 5.725940 28 H 5.901888 5.002902 6.097162 6.116279 4.751713 29 C 8.505621 5.777663 6.765723 6.427797 5.247913 30 H 7.375821 4.074083 4.907020 4.564669 3.653834 31 C 8.749267 6.545929 7.616297 7.333820 6.014019 32 H 8.327447 7.072259 8.198347 8.051129 6.623332 33 H 9.387291 6.409736 7.320065 6.917667 5.861558 34 H 4.634502 3.686806 5.097284 5.835814 5.128466 35 Cl 6.073068 5.608524 7.015770 7.642905 6.740124 36 H 4.417882 1.092787 2.059296 3.031570 3.258288 37 O 9.990344 7.855221 8.927009 8.613817 7.291046 38 C 11.072177 8.588101 9.601348 9.218736 7.998269 39 H 11.950045 9.611225 10.644702 10.263797 9.010509 40 H 11.248463 8.555225 9.441166 8.910173 7.712668 41 H 10.992270 8.387542 9.446383 9.169638 8.058095 11 12 13 14 15 11 C 0.000000 12 C 1.462426 0.000000 13 O 2.947527 2.535464 0.000000 14 H 3.892944 4.517275 4.467178 0.000000 15 H 5.175071 4.522388 2.668932 4.946233 0.000000 16 H 6.234435 5.853160 4.548748 4.287809 2.482951 17 H 2.199202 2.891566 5.079478 4.872130 7.091552 18 H 2.187013 2.620491 4.516186 3.467250 5.988380 19 H 3.335170 4.504918 5.796531 3.386367 7.401766 20 H 1.086535 2.115935 3.350634 4.755230 5.851302 21 H 5.751248 5.852959 5.212620 2.481372 4.296656 22 H 2.772184 4.174694 5.383258 4.320877 7.493905 23 H 2.163616 1.083271 2.567312 4.092992 3.907437 24 C 2.552445 1.381946 3.184588 5.896621 5.158020 25 C 3.813841 2.415832 3.780982 6.647656 5.107756 26 C 3.061558 2.469851 3.987328 6.829011 6.267526 27 C 4.973590 3.668779 4.866416 8.002575 6.131617 28 H 4.077369 2.620673 3.749431 6.282984 4.533642 29 C 4.425227 3.708039 5.024333 8.157942 7.125186 30 H 2.764797 2.729780 4.131931 6.641554 6.640146 31 C 5.229331 4.179394 5.403991 8.686404 7.071375 32 H 5.924607 4.551508 5.579966 8.692213 6.447520 33 H 5.079262 4.586266 5.801889 8.915111 8.027095 34 H 3.739018 2.997565 1.003364 5.286057 2.356639 35 Cl 5.415310 4.350005 2.965026 7.060346 3.019012 36 H 2.153620 3.129455 2.615780 3.521165 4.774037 37 O 6.540509 5.496274 6.596735 9.996756 8.118345 38 C 7.253839 6.414276 7.481437 10.919844 9.230312 39 H 8.283116 7.376683 8.385316 11.890403 9.971641 40 H 7.135653 6.432935 7.787011 10.898014 9.702473 41 H 7.158754 6.415854 7.186043 10.844782 9.030627 16 17 18 19 20 16 H 0.000000 17 H 7.823664 0.000000 18 H 6.319112 1.772707 0.000000 19 H 7.412928 2.732636 2.434118 0.000000 20 H 7.123214 2.420320 3.053498 3.766867 0.000000 21 H 2.479104 6.922208 5.290508 5.768062 6.705314 22 H 8.025407 2.439374 3.056208 1.777495 2.667637 23 H 4.998432 3.439392 2.581668 4.681203 3.056225 24 C 6.813055 3.509992 3.700905 5.631947 2.722536 25 C 6.805997 4.615126 4.540404 6.733280 4.131413 26 C 8.058088 3.731006 4.495345 6.053327 2.689066 27 C 7.975514 5.578396 5.752599 7.908938 5.094857 28 H 6.033943 4.941174 4.471349 6.780966 4.631301 29 C 9.069585 4.880218 5.725764 7.344882 4.013825 30 H 8.342762 3.390773 4.409101 5.555291 2.051442 31 C 9.041004 5.699879 6.270895 8.190040 5.054412 32 H 8.243660 6.494951 6.530009 8.785202 6.126108 33 H 10.014689 5.394925 6.463704 7.850995 4.474472 34 H 4.608860 5.770657 5.214863 6.706489 4.103348 35 Cl 5.433353 7.230244 6.736522 8.502358 5.708548 36 H 5.788711 4.073557 3.835062 3.967288 2.258793 37 O 10.151561 6.907695 7.539949 9.460512 6.315576 38 C 11.335482 7.511605 8.397218 10.098958 6.830972 39 H 12.095566 8.515272 9.358292 11.127312 7.895930 40 H 11.700717 7.100425 8.159280 9.746421 6.656836 41 H 11.242308 7.646737 8.549656 10.115392 6.636998 21 22 23 24 25 21 H 0.000000 22 H 6.757832 0.000000 23 H 5.073329 4.734405 0.000000 24 C 7.108198 5.086320 2.099992 0.000000 25 C 7.442689 6.401150 2.560630 1.428045 0.000000 26 C 8.285343 5.125817 3.414788 1.423485 2.445029 27 C 8.766811 7.443503 3.920038 2.429827 1.361412 28 H 6.773652 6.709342 2.294339 2.164855 1.080217 29 C 9.496945 6.382777 4.529755 2.429784 2.803572 30 H 8.345828 4.387587 3.796972 2.172733 3.428259 31 C 9.721181 7.446940 4.734634 2.798334 2.397491 32 H 9.218021 8.433398 4.615157 3.420992 2.137529 33 H 10.385939 6.708971 5.488643 3.406217 3.881017 34 H 5.701480 6.305861 2.928992 3.299364 3.544980 35 Cl 7.069028 8.103466 4.202614 4.109698 3.702825 36 H 5.326148 3.245734 3.549655 4.156996 5.335532 37 O 10.959449 8.682516 6.010552 4.116609 3.563038 38 C 12.065178 9.122807 7.080047 5.049051 4.790567 39 H 12.935670 10.188828 7.974399 5.998436 5.573116 40 H 12.217221 8.744094 7.168041 5.113473 5.036446 41 H 12.020479 9.010357 7.150825 5.100447 5.015695 26 27 28 29 30 26 C 0.000000 27 C 2.803452 0.000000 28 H 3.420552 2.121020 0.000000 29 C 1.365753 2.454143 3.883510 0.000000 30 H 1.079103 3.882552 4.319399 2.111188 0.000000 31 C 2.401446 1.411967 3.382749 1.414545 3.378097 32 H 3.882391 1.079710 2.473633 3.420274 4.961434 33 H 2.120563 3.431708 4.960956 1.077525 2.426665 34 H 4.134794 4.482799 3.456713 4.957365 4.484472 35 Cl 4.859205 4.151093 3.554844 5.202673 5.498539 36 H 4.506356 6.466396 5.512379 5.797968 4.025269 37 O 3.631155 2.313913 4.432917 2.412994 4.515980 38 C 4.200124 3.660696 5.745054 2.835642 4.844611 39 H 5.244219 4.326860 6.447262 3.887154 5.922835 40 H 4.133502 4.036609 6.031848 2.825149 4.646785 41 H 4.129475 4.022413 6.002762 2.826062 4.645529 31 32 33 34 35 31 C 0.000000 32 H 2.148577 0.000000 33 H 2.170692 4.308770 0.000000 34 H 5.110174 5.066977 5.776749 0.000000 35 Cl 4.884227 4.372770 6.026821 1.965335 0.000000 36 H 6.671212 7.388370 6.314908 3.600021 5.533089 37 O 1.320523 2.512058 2.702165 6.205431 5.669966 38 C 2.395478 3.951637 2.535318 7.158188 6.710984 39 H 3.239909 4.372768 3.615190 7.984443 7.330944 40 H 2.722483 4.453505 2.333291 7.591635 7.384383 41 H 2.717286 4.435012 2.345194 6.862500 6.440247 36 37 38 39 40 36 H 0.000000 37 O 7.939910 0.000000 38 C 8.555022 1.439812 0.000000 39 H 9.588538 2.017024 1.083767 0.000000 40 H 8.566110 2.085407 1.088310 1.780387 0.000000 41 H 8.218915 2.084293 1.088420 1.780552 1.789466 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3904900 0.1591141 0.1220130 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1901.6652520627 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1901.5740508070 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53969 LenP2D= 109357. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.02D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000254 -0.001112 -0.002159 Rot= 1.000000 0.000501 0.000066 -0.000104 Ang= 0.06 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26784432. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 2986. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2363 992. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 2986. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2988 2879. Error on total polarization charges = 0.01952 SCF Done: E(RB3LYP) = -1383.68697850 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.60746212D+02 **** Warning!!: The smallest alpha delta epsilon is 0.97354526D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53969 LenP2D= 109357. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 39 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 42 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 120 vectors produced by pass 0 Test12= 7.35D-14 1.00D-09 XBig12= 1.32D-01 1.73D-01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 7.35D-14 1.00D-09 XBig12= 3.00D-02 3.92D-02. 120 vectors produced by pass 2 Test12= 7.35D-14 1.00D-09 XBig12= 3.84D-04 1.98D-03. 120 vectors produced by pass 3 Test12= 7.35D-14 1.00D-09 XBig12= 2.15D-06 1.43D-04. 120 vectors produced by pass 4 Test12= 7.35D-14 1.00D-09 XBig12= 6.03D-09 6.29D-06. 119 vectors produced by pass 5 Test12= 7.35D-14 1.00D-09 XBig12= 1.79D-11 3.47D-07. 46 vectors produced by pass 6 Test12= 7.35D-14 1.00D-09 XBig12= 4.44D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 765 with 126 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41723 -19.20715 -19.15051 -19.14191 -10.29352 Alpha occ. eigenvalues -- -10.25771 -10.24696 -10.24154 -10.23712 -10.22799 Alpha occ. eigenvalues -- -10.22553 -10.22128 -10.21962 -10.21343 -10.21033 Alpha occ. eigenvalues -- -10.20435 -10.19570 -10.18335 -10.17847 -10.17731 Alpha occ. eigenvalues -- -10.17327 -10.17130 -9.35002 -7.10635 -7.10562 Alpha occ. eigenvalues -- -7.10557 -1.11970 -1.05921 -1.05407 -0.90536 Alpha occ. eigenvalues -- -0.86180 -0.85156 -0.80277 -0.79685 -0.78819 Alpha occ. eigenvalues -- -0.75359 -0.74393 -0.72954 -0.70936 -0.69031 Alpha occ. eigenvalues -- -0.65714 -0.63901 -0.62909 -0.61107 -0.60815 Alpha occ. eigenvalues -- -0.57796 -0.57037 -0.54645 -0.54514 -0.52784 Alpha occ. eigenvalues -- -0.51102 -0.50351 -0.49779 -0.49153 -0.47919 Alpha occ. eigenvalues -- -0.47463 -0.46676 -0.45530 -0.44508 -0.44361 Alpha occ. eigenvalues -- -0.43553 -0.43267 -0.42450 -0.42087 -0.41495 Alpha occ. eigenvalues -- -0.40288 -0.39507 -0.38747 -0.37912 -0.37323 Alpha occ. eigenvalues -- -0.36801 -0.36228 -0.35744 -0.34680 -0.34244 Alpha occ. eigenvalues -- -0.33799 -0.30176 -0.28237 -0.27588 -0.25910 Alpha occ. eigenvalues -- -0.25571 -0.25022 -0.24928 -0.23149 Alpha virt. eigenvalues -- -0.13414 -0.04314 -0.01868 -0.00767 -0.00262 Alpha virt. eigenvalues -- 0.03123 0.04149 0.04494 0.05087 0.05726 Alpha virt. eigenvalues -- 0.06462 0.07264 0.07533 0.08625 0.08832 Alpha virt. eigenvalues -- 0.09210 0.09632 0.09786 0.10455 0.10974 Alpha virt. eigenvalues -- 0.11379 0.11772 0.12133 0.12308 0.12917 Alpha virt. eigenvalues -- 0.13512 0.13953 0.14387 0.14537 0.15294 Alpha virt. eigenvalues -- 0.16086 0.16611 0.17237 0.17814 0.18308 Alpha virt. eigenvalues -- 0.18859 0.19554 0.19756 0.19967 0.20393 Alpha virt. eigenvalues -- 0.21240 0.21323 0.21641 0.21919 0.22613 Alpha virt. eigenvalues -- 0.23014 0.23063 0.23808 0.24267 0.24672 Alpha virt. eigenvalues -- 0.24993 0.25430 0.25777 0.27004 0.27306 Alpha virt. eigenvalues -- 0.27727 0.27984 0.28660 0.29072 0.29769 Alpha virt. eigenvalues -- 0.30149 0.30901 0.31112 0.31991 0.32156 Alpha virt. eigenvalues -- 0.32500 0.33432 0.33478 0.33581 0.34021 Alpha virt. eigenvalues -- 0.34650 0.35242 0.35320 0.35748 0.36257 Alpha virt. eigenvalues -- 0.36844 0.37224 0.37329 0.37604 0.38092 Alpha virt. eigenvalues -- 0.38613 0.38778 0.39280 0.39460 0.39839 Alpha virt. eigenvalues -- 0.40246 0.40718 0.41014 0.41249 0.41721 Alpha virt. eigenvalues -- 0.42322 0.42393 0.42820 0.42946 0.43368 Alpha virt. eigenvalues -- 0.43547 0.44114 0.44230 0.44484 0.45003 Alpha virt. eigenvalues -- 0.45480 0.45851 0.46060 0.46402 0.46827 Alpha virt. eigenvalues -- 0.46910 0.47671 0.48461 0.48648 0.48932 Alpha virt. eigenvalues -- 0.49672 0.49861 0.50151 0.50392 0.50819 Alpha virt. eigenvalues -- 0.51520 0.52133 0.52284 0.53240 0.53666 Alpha virt. eigenvalues -- 0.54162 0.54958 0.55851 0.57171 0.57942 Alpha virt. eigenvalues -- 0.58303 0.59121 0.59275 0.59877 0.60558 Alpha virt. eigenvalues -- 0.60792 0.61251 0.61510 0.62126 0.63113 Alpha virt. eigenvalues -- 0.63209 0.63861 0.64584 0.65515 0.66106 Alpha virt. eigenvalues -- 0.66545 0.66771 0.67079 0.67562 0.68074 Alpha virt. eigenvalues -- 0.68108 0.68805 0.69535 0.70629 0.71322 Alpha virt. eigenvalues -- 0.71757 0.72187 0.72311 0.73562 0.74087 Alpha virt. eigenvalues -- 0.74601 0.75472 0.76018 0.76539 0.76684 Alpha virt. eigenvalues -- 0.77555 0.78495 0.78795 0.79076 0.79801 Alpha virt. eigenvalues -- 0.80419 0.81205 0.81823 0.82106 0.82935 Alpha virt. eigenvalues -- 0.83569 0.84184 0.84968 0.85229 0.86267 Alpha virt. eigenvalues -- 0.86483 0.87526 0.88095 0.88840 0.89191 Alpha virt. eigenvalues -- 0.90089 0.90987 0.91312 0.91840 0.92430 Alpha virt. eigenvalues -- 0.93000 0.93565 0.94114 0.94575 0.94855 Alpha virt. eigenvalues -- 0.95585 0.96353 0.96455 0.97281 0.97403 Alpha virt. eigenvalues -- 0.98101 0.98481 0.99010 0.99718 1.00413 Alpha virt. eigenvalues -- 1.00761 1.01597 1.01933 1.02283 1.03101 Alpha virt. eigenvalues -- 1.04179 1.04573 1.04984 1.05304 1.06327 Alpha virt. eigenvalues -- 1.06484 1.07106 1.07736 1.08166 1.08997 Alpha virt. eigenvalues -- 1.10289 1.10479 1.11289 1.11700 1.13413 Alpha virt. eigenvalues -- 1.13728 1.14541 1.14621 1.15480 1.16126 Alpha virt. eigenvalues -- 1.17131 1.17687 1.18214 1.18647 1.19387 Alpha virt. eigenvalues -- 1.20034 1.20365 1.21210 1.21667 1.21990 Alpha virt. eigenvalues -- 1.22791 1.23795 1.24064 1.24433 1.24970 Alpha virt. eigenvalues -- 1.26335 1.26700 1.26801 1.28355 1.29312 Alpha virt. eigenvalues -- 1.29945 1.30229 1.30705 1.31699 1.31953 Alpha virt. eigenvalues -- 1.32035 1.32500 1.33089 1.34044 1.34471 Alpha virt. eigenvalues -- 1.34762 1.35555 1.35819 1.36656 1.37610 Alpha virt. eigenvalues -- 1.37810 1.37882 1.38719 1.38834 1.39256 Alpha virt. eigenvalues -- 1.39646 1.40587 1.41159 1.41986 1.42504 Alpha virt. eigenvalues -- 1.43155 1.43495 1.44871 1.45544 1.45715 Alpha virt. eigenvalues -- 1.46260 1.47354 1.47680 1.48350 1.49045 Alpha virt. eigenvalues -- 1.49367 1.50318 1.50366 1.51061 1.51872 Alpha virt. eigenvalues -- 1.52623 1.53171 1.53576 1.54297 1.54920 Alpha virt. eigenvalues -- 1.55610 1.56122 1.57286 1.57651 1.58493 Alpha virt. eigenvalues -- 1.58826 1.59551 1.59684 1.61707 1.62286 Alpha virt. eigenvalues -- 1.62698 1.64000 1.64432 1.65257 1.65648 Alpha virt. eigenvalues -- 1.66469 1.66864 1.67174 1.68137 1.68637 Alpha virt. eigenvalues -- 1.69863 1.71217 1.72879 1.73058 1.73471 Alpha virt. eigenvalues -- 1.75163 1.75890 1.76499 1.77890 1.78389 Alpha virt. eigenvalues -- 1.79659 1.81216 1.81377 1.82283 1.83502 Alpha virt. eigenvalues -- 1.83838 1.84368 1.84992 1.85967 1.86846 Alpha virt. eigenvalues -- 1.87906 1.88127 1.89597 1.89786 1.90226 Alpha virt. eigenvalues -- 1.90813 1.91447 1.92555 1.93982 1.94585 Alpha virt. eigenvalues -- 1.95927 1.97141 1.97441 1.97721 1.99551 Alpha virt. eigenvalues -- 1.99854 2.00361 2.02762 2.03352 2.03966 Alpha virt. eigenvalues -- 2.04369 2.05385 2.06531 2.07136 2.07585 Alpha virt. eigenvalues -- 2.09736 2.10844 2.12121 2.12807 2.13636 Alpha virt. eigenvalues -- 2.14217 2.14981 2.16219 2.16523 2.16814 Alpha virt. eigenvalues -- 2.17405 2.17987 2.18600 2.18683 2.19304 Alpha virt. eigenvalues -- 2.20079 2.21083 2.21745 2.23441 2.24119 Alpha virt. eigenvalues -- 2.25070 2.26019 2.26160 2.27488 2.28183 Alpha virt. eigenvalues -- 2.28922 2.30354 2.30479 2.31942 2.32920 Alpha virt. eigenvalues -- 2.33891 2.34305 2.34829 2.36852 2.37039 Alpha virt. eigenvalues -- 2.37691 2.39013 2.40435 2.41112 2.41709 Alpha virt. eigenvalues -- 2.43072 2.45230 2.46161 2.48235 2.49206 Alpha virt. eigenvalues -- 2.50028 2.50830 2.52445 2.53696 2.54412 Alpha virt. eigenvalues -- 2.54969 2.56452 2.57674 2.58527 2.59158 Alpha virt. eigenvalues -- 2.60281 2.62182 2.63436 2.64278 2.65002 Alpha virt. eigenvalues -- 2.65510 2.66518 2.66660 2.67637 2.68491 Alpha virt. eigenvalues -- 2.68934 2.70355 2.70697 2.71533 2.71931 Alpha virt. eigenvalues -- 2.72633 2.73667 2.74117 2.74738 2.75195 Alpha virt. eigenvalues -- 2.75937 2.76265 2.76447 2.76699 2.78038 Alpha virt. eigenvalues -- 2.78379 2.78805 2.80320 2.80442 2.81606 Alpha virt. eigenvalues -- 2.82464 2.83113 2.83282 2.83681 2.84438 Alpha virt. eigenvalues -- 2.85358 2.85748 2.85920 2.86365 2.86600 Alpha virt. eigenvalues -- 2.87865 2.88350 2.89492 2.90221 2.90670 Alpha virt. eigenvalues -- 2.91661 2.92153 2.92374 2.93013 2.93605 Alpha virt. eigenvalues -- 2.95529 2.95848 2.96218 2.96640 2.97614 Alpha virt. eigenvalues -- 2.97892 2.98446 2.99232 2.99791 3.00759 Alpha virt. eigenvalues -- 3.00919 3.01697 3.02203 3.02541 3.02808 Alpha virt. eigenvalues -- 3.03231 3.03536 3.03825 3.04559 3.05287 Alpha virt. eigenvalues -- 3.05849 3.06560 3.07092 3.07248 3.07734 Alpha virt. eigenvalues -- 3.07957 3.09394 3.10085 3.10366 3.11518 Alpha virt. eigenvalues -- 3.12295 3.12839 3.13207 3.13447 3.13824 Alpha virt. eigenvalues -- 3.14399 3.15027 3.15784 3.16295 3.16689 Alpha virt. eigenvalues -- 3.17630 3.17959 3.18008 3.19441 3.20294 Alpha virt. eigenvalues -- 3.20733 3.21310 3.21612 3.22102 3.22392 Alpha virt. eigenvalues -- 3.23817 3.24163 3.25042 3.25428 3.26895 Alpha virt. eigenvalues -- 3.26961 3.27282 3.27586 3.28145 3.28583 Alpha virt. eigenvalues -- 3.29241 3.30218 3.30342 3.30850 3.31526 Alpha virt. eigenvalues -- 3.32398 3.33633 3.33827 3.34378 3.34785 Alpha virt. eigenvalues -- 3.35389 3.36277 3.36839 3.37409 3.38309 Alpha virt. eigenvalues -- 3.38928 3.39844 3.39878 3.40179 3.41636 Alpha virt. eigenvalues -- 3.42363 3.42773 3.44179 3.44453 3.45001 Alpha virt. eigenvalues -- 3.45041 3.45732 3.45971 3.46517 3.47277 Alpha virt. eigenvalues -- 3.48367 3.48925 3.49749 3.49924 3.50080 Alpha virt. eigenvalues -- 3.51088 3.51459 3.51878 3.52703 3.53053 Alpha virt. eigenvalues -- 3.54002 3.54799 3.55390 3.55760 3.57396 Alpha virt. eigenvalues -- 3.58009 3.58950 3.59343 3.60018 3.60743 Alpha virt. eigenvalues -- 3.61769 3.62093 3.62692 3.63185 3.64772 Alpha virt. eigenvalues -- 3.64835 3.65957 3.66913 3.67597 3.67727 Alpha virt. eigenvalues -- 3.69423 3.69606 3.70192 3.70760 3.71784 Alpha virt. eigenvalues -- 3.72374 3.73215 3.73673 3.74411 3.75193 Alpha virt. eigenvalues -- 3.76049 3.76462 3.77321 3.77534 3.78666 Alpha virt. eigenvalues -- 3.79136 3.80009 3.80195 3.80692 3.80950 Alpha virt. eigenvalues -- 3.81251 3.82838 3.83293 3.84438 3.84855 Alpha virt. eigenvalues -- 3.85383 3.85955 3.86248 3.87182 3.87657 Alpha virt. eigenvalues -- 3.87734 3.88436 3.88978 3.89295 3.90698 Alpha virt. eigenvalues -- 3.91434 3.91713 3.92132 3.93253 3.94629 Alpha virt. eigenvalues -- 3.94921 3.96206 3.96356 3.97434 3.97800 Alpha virt. eigenvalues -- 3.98483 3.98929 3.99875 4.01211 4.02371 Alpha virt. eigenvalues -- 4.02862 4.03602 4.04033 4.05007 4.05486 Alpha virt. eigenvalues -- 4.06150 4.06813 4.07559 4.08531 4.09278 Alpha virt. eigenvalues -- 4.09639 4.09973 4.10449 4.11705 4.12173 Alpha virt. eigenvalues -- 4.12739 4.13741 4.15147 4.15340 4.15903 Alpha virt. eigenvalues -- 4.16889 4.17095 4.18746 4.19725 4.20018 Alpha virt. eigenvalues -- 4.20530 4.21025 4.21409 4.22496 4.23052 Alpha virt. eigenvalues -- 4.23448 4.23710 4.24504 4.24867 4.25157 Alpha virt. eigenvalues -- 4.26033 4.27242 4.27439 4.27751 4.28712 Alpha virt. eigenvalues -- 4.29348 4.29864 4.31064 4.31218 4.32829 Alpha virt. eigenvalues -- 4.33379 4.34151 4.35029 4.35706 4.37045 Alpha virt. eigenvalues -- 4.37896 4.38128 4.38666 4.40720 4.41524 Alpha virt. eigenvalues -- 4.43065 4.43728 4.44547 4.45292 4.47415 Alpha virt. eigenvalues -- 4.48858 4.49733 4.49917 4.50698 4.51248 Alpha virt. eigenvalues -- 4.52173 4.52426 4.53133 4.53829 4.55270 Alpha virt. eigenvalues -- 4.56525 4.57250 4.59473 4.60277 4.61813 Alpha virt. eigenvalues -- 4.61917 4.63726 4.64733 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0.000000 0.000000 -0.000015 -0.000179 0.000000 17 H -0.000010 0.000000 0.000002 0.000001 -0.000000 -0.000321 18 H 0.000015 -0.000001 -0.000001 0.000002 -0.000000 0.000522 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.001443 20 H -0.000032 -0.000000 0.000020 -0.000195 -0.000001 -0.008989 21 H 0.000000 -0.000000 -0.000000 -0.000008 0.000002 0.000012 22 H 0.000002 -0.000000 -0.000001 0.000001 -0.000000 0.004278 23 H 0.000472 -0.000067 0.000001 -0.000205 -0.000777 0.000604 24 C -0.116860 0.012893 0.007568 0.000001 0.024618 -0.000377 25 C 0.070935 -0.032434 0.000057 -0.000270 -0.039560 0.000100 26 C 0.132522 -0.005964 -0.023620 0.000508 0.002652 0.000974 27 C 0.281553 0.437101 0.003152 0.000710 0.030362 -0.000022 28 H 0.013148 -0.006768 0.000025 -0.000789 0.009550 0.000003 29 C 0.187215 0.016249 0.431608 -0.000077 0.000749 0.000024 30 H 0.000866 0.000057 -0.002586 0.000082 0.000056 0.000276 31 C 4.895237 -0.068370 -0.037665 -0.000139 -0.006150 0.000010 32 H -0.068370 0.484402 -0.000016 0.000014 0.000848 -0.000000 33 H -0.037665 -0.000016 0.469875 -0.000001 0.000010 -0.000001 34 H -0.000139 0.000014 -0.000001 0.392796 0.088966 0.000228 35 Cl -0.006150 0.000848 0.000010 0.088966 17.755424 0.000012 36 H 0.000010 -0.000000 -0.000001 0.000228 0.000012 0.593459 37 O 0.404663 0.010461 -0.007695 -0.000000 -0.000013 0.000000 38 C -0.055956 -0.000438 0.003545 -0.000000 -0.000014 0.000000 39 H 0.003165 -0.000213 -0.000498 -0.000000 0.000000 0.000000 40 H -0.008392 0.000163 0.001532 0.000000 0.000000 0.000000 41 H -0.007217 0.000122 0.000980 -0.000000 -0.000000 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 0.000000 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 8 O 0.000000 0.000000 -0.000000 0.000000 -0.000000 9 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000000 -0.000000 -0.000001 0.000002 12 C 0.000088 0.000078 -0.000001 0.000008 -0.000009 13 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 0.000000 0.000000 -0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 0.000000 -0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.001966 0.000823 -0.000075 0.000391 0.000116 25 C 0.001795 -0.000300 0.000107 -0.000431 -0.000043 26 C 0.013160 -0.005768 0.000502 -0.002526 -0.001413 27 C -0.050250 0.001845 -0.001076 0.002721 0.001334 28 H -0.000134 0.000022 0.000000 -0.000003 -0.000001 29 C -0.081417 -0.007318 -0.000918 0.004530 0.003564 30 H -0.000072 -0.000087 0.000002 -0.000028 0.000005 31 C 0.404663 -0.055956 0.003165 -0.008392 -0.007217 32 H 0.010461 -0.000438 -0.000213 0.000163 0.000122 33 H -0.007695 0.003545 -0.000498 0.001532 0.000980 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000013 -0.000014 0.000000 0.000000 -0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.811748 0.230475 -0.027181 -0.036498 -0.036217 38 C 0.230475 4.764113 0.404163 0.408982 0.409992 39 H -0.027181 0.404163 0.517100 -0.018831 -0.018506 40 H -0.036498 0.408982 -0.018831 0.540261 -0.031798 41 H -0.036217 0.409992 -0.018506 -0.031798 0.537935 Mulliken charges: 1 1 C -0.184879 2 C -0.046703 3 C 0.166047 4 C -0.186155 5 C -0.138643 6 C -0.182604 7 C 0.209926 8 O -0.366319 9 C 0.027320 10 C -0.180820 11 C 0.025371 12 C 0.099283 13 O -0.387902 14 H 0.146947 15 H 0.108243 16 H 0.148470 17 H 0.109131 18 H 0.103045 19 H 0.098924 20 H 0.084837 21 H 0.144689 22 H 0.088516 23 H 0.177758 24 C 0.001477 25 C -0.062171 26 C -0.148675 27 C -0.188924 28 H 0.143606 29 C -0.148945 30 H 0.160507 31 C 0.312664 32 H 0.152535 33 H 0.154241 34 H 0.232320 35 Cl -0.822979 36 H 0.111632 37 O -0.230942 38 C -0.154161 39 H 0.142259 40 H 0.139920 41 H 0.141155 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037932 2 C -0.046703 3 C 0.166047 4 C -0.077912 5 C 0.009826 6 C -0.037915 7 C 0.321559 8 O -0.366319 9 C 0.214760 10 C 0.031357 11 C 0.110208 12 C 0.277041 13 O -0.155583 24 C 0.001477 25 C 0.081435 26 C 0.011832 27 C -0.036389 29 C 0.005295 31 C 0.312664 35 Cl -0.822979 37 O -0.230942 38 C 0.269173 APT charges: 1 1 C -0.771651 2 C -0.153398 3 C -0.288081 4 C -0.456450 5 C -0.700925 6 C -0.766024 7 C -0.273417 8 O -0.208561 9 C -1.011776 10 C -0.578756 11 C -0.313997 12 C 0.031849 13 O -0.505645 14 H 0.641058 15 H 0.430721 16 H 1.036313 17 H 0.381910 18 H 0.274982 19 H 0.746042 20 H 0.307819 21 H 1.099597 22 H 0.468624 23 H 0.330122 24 C -0.355568 25 C -0.560221 26 C -0.628261 27 C -0.531913 28 H 0.295975 29 C -0.427548 30 H 0.351815 31 C -0.029972 32 H 0.791690 33 H 0.810791 34 H 0.266763 35 Cl -0.726737 36 H 0.388512 37 O 0.312264 38 C -1.361756 39 H 1.200121 40 H 0.310704 41 H 0.172985 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.130594 2 C -0.153398 3 C -0.288081 4 C -0.025728 5 C 0.335387 6 C 0.333573 7 C 0.115095 8 O -0.208561 9 C 0.202890 10 C 0.078136 11 C -0.006179 12 C 0.361971 13 O -0.238881 24 C -0.355568 25 C -0.264246 26 C -0.276446 27 C 0.259777 29 C 0.383243 31 C -0.029972 35 Cl -0.726737 37 O 0.312264 38 C 0.322054 Electronic spatial extent (au): = 8752.8240 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.0321 Y= 16.5870 Z= 3.4598 Tot= 18.7513 Quadrupole moment (field-independent basis, Debye-Ang): XX= -93.5363 YY= -175.6386 ZZ= -135.9531 XY= -14.4515 XZ= 11.5926 YZ= -14.1618 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 41.5064 YY= -40.5959 ZZ= -0.9104 XY= -14.4515 XZ= 11.5926 YZ= -14.1618 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -365.9325 YYY= 407.4698 ZZZ= 28.7398 XYY= 45.2174 XXY= 81.7669 XXZ= -0.9492 XZZ= -25.6583 YZZ= 70.6421 YYZ= 55.1168 XYZ= 19.3841 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5973.7748 YYYY= -3939.6737 ZZZZ= -602.2310 XXXY= -169.1201 XXXZ= 405.5300 YYYX= -187.3989 YYYZ= -147.5316 ZZZX= -29.6628 ZZZY= -11.3062 XXYY= -1846.8434 XXZZ= -1390.8135 YYZZ= -671.1539 XXYZ= -40.8497 YYXZ= 5.0492 ZZXY= -0.2850 N-N= 1.901574050807D+03 E-N=-7.048680086316D+03 KE= 1.378343019085D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 591.420 31.052 366.766 26.807 -33.112 285.767 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53969 LenP2D= 109357. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020162 0.000023743 -0.000005111 2 6 -0.000009839 -0.000001397 -0.000016495 3 6 0.000005067 -0.000009173 0.000006866 4 6 0.000012042 0.000015773 0.000029251 5 6 0.000001166 0.000039122 0.000037030 6 6 -0.000015098 0.000048672 0.000018383 7 6 -0.000014733 -0.000004382 -0.000043857 8 8 -0.000140767 0.000065825 -0.000051755 9 6 0.000071182 -0.000010311 -0.000036556 10 6 0.000042802 -0.000048991 0.000020107 11 6 -0.000003572 0.000019338 0.000000112 12 6 -0.000007868 -0.000002504 -0.000007344 13 8 0.000013355 -0.000036743 -0.000000114 14 1 -0.000029312 0.000029644 -0.000021371 15 1 0.000024740 0.000006968 0.000043406 16 1 0.000005638 0.000055731 0.000057243 17 1 0.000100657 -0.000059171 0.000058394 18 1 0.000053879 -0.000055086 -0.000051020 19 1 0.000029692 -0.000094259 -0.000054403 20 1 0.000005982 0.000025053 0.000039443 21 1 -0.000021164 0.000065146 0.000025858 22 1 0.000044126 -0.000030495 0.000102053 23 1 -0.000011425 -0.000012755 -0.000025780 24 6 -0.000013040 0.000000192 -0.000010986 25 6 -0.000001944 -0.000013175 -0.000030341 26 6 -0.000005460 0.000016892 0.000007488 27 6 -0.000012946 -0.000015874 -0.000034684 28 1 -0.000008644 -0.000026214 -0.000046197 29 6 -0.000015294 0.000015616 0.000006569 30 1 -0.000013590 0.000027760 0.000025415 31 6 -0.000003205 0.000000052 -0.000015433 32 1 -0.000003030 -0.000026862 -0.000050870 33 1 -0.000008455 0.000028404 0.000022368 34 1 0.000017303 -0.000031633 0.000002908 35 17 0.000026310 -0.000044508 0.000018166 36 1 -0.000045399 -0.000033482 0.000002179 37 8 -0.000009928 0.000003418 -0.000025366 38 6 -0.000007607 0.000019237 -0.000006636 39 1 -0.000007491 0.000009108 -0.000011412 40 1 -0.000010697 0.000000538 0.000019685 41 1 -0.000013272 0.000040784 0.000002809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140767 RMS 0.000034543 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 40 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09989 NET REACTION COORDINATE UP TO THIS POINT = 4.99582 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.070752 -0.275704 0.357859 2 6 0 2.870214 -0.306803 -0.341424 3 6 0 2.207311 -1.532306 -0.493976 4 6 0 2.735200 -2.701029 0.049402 5 6 0 3.940737 -2.648425 0.738468 6 6 0 4.610613 -1.439716 0.896549 7 6 0 2.250873 0.913790 -0.971015 8 8 0 3.102492 2.047458 -0.821860 9 6 0 2.401333 3.138886 -0.225440 10 6 0 1.262731 2.505297 0.558103 11 6 0 0.855029 1.358831 -0.402237 12 6 0 0.079032 0.348882 0.316416 13 8 0 1.025023 -1.491145 -1.155766 14 1 0 4.579494 0.669856 0.472463 15 1 0 2.195826 -3.630036 -0.070293 16 1 0 4.354494 -3.557422 1.154290 17 1 0 0.436113 3.184452 0.750291 18 1 0 1.620775 2.103658 1.505664 19 1 0 3.099404 3.690103 0.402103 20 1 0 0.285220 1.787249 -1.222201 21 1 0 5.547480 -1.402467 1.434868 22 1 0 2.014349 3.807395 -1.000622 23 1 0 0.629690 -0.232491 1.045925 24 6 0 -1.289408 0.159142 0.289003 25 6 0 -1.864182 -0.796015 1.181665 26 6 0 -2.159012 0.855531 -0.597182 27 6 0 -3.206413 -1.022555 1.201590 28 1 0 -1.211227 -1.343264 1.845742 29 6 0 -3.504824 0.623256 -0.594397 30 1 0 -1.754512 1.576376 -1.290875 31 6 0 -4.046206 -0.320600 0.309532 32 1 0 -3.652513 -1.741050 1.872793 33 1 0 -4.144582 1.156351 -1.278185 34 1 0 0.476065 -2.317188 -1.004610 35 17 0 -0.758581 -3.809385 -0.667510 36 1 0 2.104154 0.717735 -2.035859 37 8 0 -5.331690 -0.613227 0.383364 38 6 0 -6.275371 0.026911 -0.495736 39 1 0 -7.239699 -0.391500 -0.232030 40 1 0 -6.276808 1.102737 -0.331484 41 1 0 -6.039377 -0.201569 -1.533387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389696 0.000000 3 C 2.403556 1.401631 0.000000 4 C 2.785866 2.429669 1.392782 0.000000 5 C 2.406568 2.792021 2.401959 1.389568 0.000000 6 C 1.391604 2.417656 2.778128 2.413658 1.390935 7 C 2.548090 1.506591 2.492559 3.787182 4.297366 8 O 2.779631 2.413984 3.704533 4.841708 5.018824 9 C 3.845338 3.479378 4.682925 5.855904 6.065629 10 C 3.957152 3.361705 4.278007 5.434407 5.810775 11 C 3.686506 2.615149 3.193079 4.496831 5.184680 12 C 4.040501 2.941661 2.953841 4.053206 4.906602 13 O 3.611762 2.338921 1.355532 2.416807 3.664534 14 H 1.079832 2.130238 3.377983 3.865653 3.389654 15 H 3.866549 3.401792 2.140120 1.080881 2.159252 16 H 3.388876 3.873857 3.380572 2.139228 1.081840 17 H 5.033615 4.393808 5.189715 6.357353 6.804776 18 H 3.602944 3.283771 4.190801 5.142729 5.343510 19 H 4.083271 4.071930 5.373298 6.411210 6.402961 20 H 4.591582 3.441369 3.904381 5.269158 6.073075 21 H 2.147153 3.394620 3.859277 3.393332 2.149187 22 H 4.769273 4.253666 5.367153 6.631875 6.957946 23 H 3.509446 2.636325 2.559239 3.394100 4.110268 24 C 5.378211 4.232848 3.962461 4.943223 5.953056 25 C 6.014385 4.997363 4.463962 5.105430 6.109414 26 C 6.403262 5.168128 4.977670 6.084448 7.160211 27 C 7.363884 6.310197 5.695893 6.280730 7.344364 28 H 5.590418 4.745114 4.146856 4.543638 5.428833 29 C 7.687931 6.447489 6.106147 7.099525 8.241166 30 H 6.331053 5.082904 5.098529 6.344293 7.375842 31 C 8.117226 6.946999 6.420307 7.191771 8.330307 32 H 8.005690 7.036035 6.323188 6.711869 7.730942 33 H 8.498184 7.226735 6.941931 7.998329 9.160545 34 H 4.352672 3.195843 1.968249 2.522294 3.892556 35 Cl 6.071304 5.053965 3.743223 3.734825 5.040654 36 H 3.253355 2.123120 2.729602 4.053947 4.732966 37 O 9.408532 8.239565 7.645323 8.339374 9.499791 38 C 10.385686 9.152973 8.624794 9.430229 10.632476 39 H 11.326416 10.110860 9.519247 10.242643 11.447172 40 H 10.461706 9.254994 8.885389 9.789280 10.936830 41 H 10.285768 8.989587 8.417785 9.259899 10.523836 6 7 8 9 10 6 C 0.000000 7 C 3.820362 0.000000 8 O 4.169861 1.425730 0.000000 9 C 5.206090 2.351504 1.427780 0.000000 10 C 5.185171 2.418165 2.344917 1.520457 0.000000 11 C 4.860363 1.571608 2.387757 2.364511 1.550116 12 C 4.906207 2.587178 3.649951 3.670260 2.471777 13 O 4.131719 2.705653 4.116927 4.919037 4.354929 14 H 2.152002 2.750565 2.398873 3.365644 3.791714 15 H 3.400512 4.632568 5.798348 6.773818 6.237617 16 H 2.148652 5.379022 6.073496 7.110487 6.831618 17 H 6.231434 3.378188 3.297573 2.194588 1.086961 18 H 4.676072 2.818998 2.759712 2.162797 1.089670 19 H 5.370593 3.211443 2.048505 1.088555 2.191225 20 H 5.797537 2.165599 2.857447 2.701553 2.154206 21 H 1.081154 4.692647 4.792991 5.768774 5.865016 22 H 6.154025 2.903406 2.076870 1.094335 2.165644 23 H 4.162626 2.830237 3.847277 4.015130 2.852051 24 C 6.142940 3.832849 4.908008 4.771279 3.477107 25 C 6.512958 4.948853 6.063605 5.971433 4.589671 26 C 7.302549 4.426086 5.399500 5.113575 3.970484 27 C 7.834090 6.184789 7.302165 7.127469 5.730014 28 H 5.899499 5.001455 6.100923 6.118011 4.752884 29 C 8.505240 5.775319 6.762893 6.430180 5.253562 30 H 7.375396 4.072400 4.902284 4.565922 3.658602 31 C 8.748573 6.543449 7.615224 7.336553 6.019327 32 H 8.326050 7.070034 8.200246 8.053906 6.627178 33 H 9.387357 6.407420 7.315900 6.920096 5.867763 34 H 4.634529 3.686502 5.097221 5.838023 5.130037 35 Cl 6.073702 5.608682 7.016717 7.645846 6.742629 36 H 4.419950 1.092638 2.058795 3.037747 3.260677 37 O 9.989786 7.852476 8.925650 8.616765 7.296719 38 C 11.072223 8.585411 9.598609 9.221857 8.004746 39 H 11.949994 9.608374 10.642244 10.267092 9.017043 40 H 11.247581 8.553715 9.439504 8.914442 7.720310 41 H 10.993630 8.383826 9.441302 9.171421 8.063637 11 12 13 14 15 11 C 0.000000 12 C 1.462405 0.000000 13 O 2.952807 2.539276 0.000000 14 H 3.887342 4.514591 4.467138 0.000000 15 H 5.176555 4.523511 2.669061 4.946264 0.000000 16 H 6.232060 5.851565 4.548762 4.287819 2.482886 17 H 2.199251 2.890711 5.083412 4.854687 7.085703 18 H 2.186600 2.621167 4.512288 3.446347 5.974075 19 H 3.334518 4.504857 5.794424 3.364150 7.390808 20 H 1.086538 2.116307 3.361487 4.749868 5.858694 21 H 5.746201 5.849964 5.212664 2.481480 4.296645 22 H 2.774447 4.176284 5.392343 4.312087 7.497588 23 H 2.163390 1.083237 2.566699 4.091948 3.904105 24 C 2.552582 1.381804 3.188636 5.893937 5.160796 25 C 3.813950 2.415684 3.780780 6.646255 5.107126 26 C 3.061986 2.469858 3.994620 6.825400 6.273958 27 C 4.973788 3.668586 4.866390 8.001014 6.131951 28 H 4.077271 2.620490 3.745896 6.282594 4.528634 29 C 4.425643 3.707950 5.030442 8.154543 7.131802 30 H 2.765268 2.729837 4.141710 6.637076 6.648438 31 C 5.229647 4.179216 5.406907 8.683907 7.075281 32 H 5.924774 4.551325 5.577990 8.691336 6.445690 33 H 5.079802 4.586248 5.809392 8.911282 8.035501 34 H 3.744273 3.001779 1.003270 5.286048 2.356713 35 Cl 5.420753 4.354411 2.965447 7.061032 3.019495 36 H 2.154075 3.125759 2.611176 3.524384 4.772313 37 O 6.540769 5.496003 6.599050 9.994288 8.122218 38 C 7.254334 6.414180 7.485713 10.916908 9.236636 39 H 8.283553 7.376503 8.388573 11.887646 9.977145 40 H 7.136784 6.433100 7.792587 10.894632 9.708393 41 H 7.158714 6.415583 7.191061 10.841736 9.039558 16 17 18 19 20 16 H 0.000000 17 H 7.808315 0.000000 18 H 6.296388 1.772605 0.000000 19 H 7.393757 2.733137 2.433310 0.000000 20 H 7.125462 2.421915 3.053698 3.765481 0.000000 21 H 2.479066 6.901778 5.264688 5.744036 6.702663 22 H 8.022496 2.438152 3.055993 1.777284 2.668328 23 H 4.994104 3.435167 2.578992 4.679822 3.056535 24 C 6.812870 3.513220 3.705479 5.634017 2.722853 25 C 6.804267 4.617528 4.545108 6.735737 4.131798 26 C 8.060246 3.738213 4.501841 6.056757 2.689427 27 C 7.974653 5.583061 5.759115 7.912752 5.095219 28 H 6.029747 4.941048 4.474054 6.782360 4.631603 29 C 9.072202 4.888650 5.733552 7.349449 4.014157 30 H 8.345937 3.398692 4.414886 5.558284 2.051753 31 C 9.042256 5.707087 6.278729 8.194758 5.054749 32 H 8.241821 6.499034 6.536369 8.789125 6.126469 33 H 10.018526 5.404690 6.471982 7.856119 4.474853 34 H 4.608822 5.774887 5.211114 6.704349 4.114629 35 Cl 5.433780 7.235414 6.734099 8.501202 5.720098 36 H 5.789477 4.077951 3.833644 3.971039 2.261509 37 O 10.153066 6.915530 7.548363 9.465851 6.315837 38 C 11.338609 7.521082 8.406403 10.105024 6.831391 39 H 12.098358 8.524699 9.367679 11.133673 7.896316 40 H 11.702529 7.111054 8.169992 9.754279 6.657488 41 H 11.248018 7.655867 8.557326 10.119711 6.637226 21 22 23 24 25 21 H 0.000000 22 H 6.749614 0.000000 23 H 5.069988 4.735643 0.000000 24 C 7.105960 5.087995 2.099820 0.000000 25 C 7.440741 6.402872 2.560348 1.428123 0.000000 26 C 8.283587 5.127690 3.414741 1.423550 2.445164 27 C 8.765238 7.445435 3.919708 2.429841 1.361360 28 H 6.771443 6.710843 2.294013 2.164895 1.080199 29 C 9.495561 6.384750 4.529588 2.429787 2.803647 30 H 8.343996 4.389306 3.796979 2.172761 3.428370 31 C 9.719857 7.448972 4.734347 2.798305 2.397470 32 H 9.216631 8.435347 4.614837 3.421020 2.137492 33 H 10.384809 6.710999 5.488537 3.406247 3.881084 34 H 5.701493 6.314812 2.928183 3.304926 3.545493 35 Cl 7.069628 8.112672 4.202062 4.116540 3.704349 36 H 5.328949 3.259721 3.546035 4.151298 5.328376 37 O 10.958325 8.684561 6.010157 4.116491 3.562907 38 C 12.064417 9.125044 7.079822 5.049072 4.790561 39 H 12.934936 10.191117 7.974067 5.998387 5.573002 40 H 12.215148 8.746783 7.167970 5.113661 5.036482 41 H 12.021146 9.012111 7.150543 5.100336 5.015688 26 27 28 29 30 26 C 0.000000 27 C 2.803540 0.000000 28 H 3.420654 2.120979 0.000000 29 C 1.365712 2.454244 3.883564 0.000000 30 H 1.079095 3.882632 4.319470 2.111187 0.000000 31 C 2.401440 1.412006 3.382734 1.414584 3.378118 32 H 3.882468 1.079701 2.473629 3.420348 4.961503 33 H 2.120552 3.431774 4.961004 1.077518 2.426729 34 H 4.144367 4.483752 3.452533 4.966081 4.496361 35 Cl 4.871099 4.153533 3.550081 5.214932 5.512430 36 H 4.501485 6.458468 5.505115 5.792010 4.022633 37 O 3.631061 2.313837 4.432800 2.412953 4.515931 38 C 4.200156 3.660710 5.745038 2.835717 4.844714 39 H 5.244216 4.326765 6.447129 3.887201 5.922919 40 H 4.133757 4.036646 6.031861 2.825406 4.647141 41 H 4.129307 4.022412 6.002750 2.825951 4.645425 31 32 33 34 35 31 C 0.000000 32 H 2.148594 0.000000 33 H 2.170693 4.308796 0.000000 34 H 5.115101 5.065228 5.787114 0.000000 35 Cl 4.892312 4.371040 6.041230 1.965868 0.000000 36 H 6.663777 7.379864 6.309767 3.595123 5.528331 37 O 1.320435 2.511975 2.702106 6.209667 5.677419 38 C 2.395495 3.951582 2.535375 7.164889 6.721730 39 H 3.239864 4.372582 3.615251 7.989879 7.340060 40 H 2.722568 4.453413 2.333561 7.599360 7.395451 41 H 2.717213 4.434995 2.345064 6.870694 6.453905 36 37 38 39 40 36 H 0.000000 37 O 7.931952 0.000000 38 C 8.547846 1.439836 0.000000 39 H 9.580804 2.017021 1.083761 0.000000 40 H 8.561171 2.085375 1.088294 1.780392 0.000000 41 H 8.210646 2.084278 1.088400 1.780555 1.789458 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3902297 0.1590854 0.1219811 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1901.5120396427 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1901.4208326296 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53964 LenP2D= 109351. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.01D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000292 -0.001095 -0.002098 Rot= 1.000000 0.000510 0.000061 -0.000105 Ang= 0.06 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26874147. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 2975. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 2976 2898. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 2975. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2976 2898. Error on total polarization charges = 0.01952 SCF Done: E(RB3LYP) = -1383.68701029 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.60587991D+02 **** Warning!!: The smallest alpha delta epsilon is 0.97209632D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41721 -19.20726 -19.15040 -19.14183 -10.29364 Alpha occ. eigenvalues -- -10.25767 -10.24696 -10.24158 -10.23710 -10.22796 Alpha occ. eigenvalues -- -10.22562 -10.22134 -10.21972 -10.21347 -10.21040 Alpha occ. eigenvalues -- -10.20442 -10.19571 -10.18328 -10.17847 -10.17732 Alpha occ. eigenvalues -- -10.17325 -10.17129 -9.35000 -7.10632 -7.10560 Alpha occ. eigenvalues -- -7.10555 -1.11981 -1.05914 -1.05399 -0.90543 Alpha occ. eigenvalues -- -0.86182 -0.85159 -0.80287 -0.79694 -0.78813 Alpha occ. eigenvalues -- -0.75367 -0.74394 -0.72960 -0.70932 -0.69036 Alpha occ. eigenvalues -- -0.65721 -0.63897 -0.62913 -0.61110 -0.60812 Alpha occ. eigenvalues -- -0.57798 -0.57041 -0.54642 -0.54522 -0.52791 Alpha occ. eigenvalues -- -0.51116 -0.50359 -0.49783 -0.49137 -0.47921 Alpha occ. eigenvalues -- -0.47476 -0.46683 -0.45517 -0.44491 -0.44367 Alpha occ. eigenvalues -- -0.43560 -0.43264 -0.42466 -0.42090 -0.41495 Alpha occ. eigenvalues -- -0.40285 -0.39512 -0.38751 -0.37907 -0.37330 Alpha occ. eigenvalues -- -0.36803 -0.36229 -0.35748 -0.34678 -0.34244 Alpha occ. eigenvalues -- -0.33808 -0.30184 -0.28237 -0.27586 -0.25910 Alpha occ. eigenvalues -- -0.25569 -0.25020 -0.24927 -0.23147 Alpha virt. eigenvalues -- -0.13426 -0.04319 -0.01869 -0.00770 -0.00266 Alpha virt. eigenvalues -- 0.03129 0.04149 0.04494 0.05082 0.05720 Alpha virt. eigenvalues -- 0.06468 0.07266 0.07537 0.08624 0.08821 Alpha virt. eigenvalues -- 0.09209 0.09632 0.09787 0.10453 0.10972 Alpha virt. eigenvalues -- 0.11372 0.11764 0.12138 0.12307 0.12925 Alpha virt. eigenvalues -- 0.13504 0.13964 0.14387 0.14554 0.15297 Alpha virt. eigenvalues -- 0.16110 0.16617 0.17237 0.17819 0.18307 Alpha virt. eigenvalues -- 0.18857 0.19554 0.19767 0.19972 0.20390 Alpha virt. eigenvalues -- 0.21245 0.21317 0.21626 0.21919 0.22628 Alpha virt. eigenvalues -- 0.23011 0.23075 0.23801 0.24279 0.24678 Alpha virt. eigenvalues -- 0.24992 0.25438 0.25781 0.27009 0.27296 Alpha virt. eigenvalues -- 0.27720 0.27983 0.28644 0.29078 0.29748 Alpha virt. eigenvalues -- 0.30166 0.30882 0.31106 0.32011 0.32163 Alpha virt. eigenvalues -- 0.32502 0.33447 0.33477 0.33591 0.34043 Alpha virt. eigenvalues -- 0.34644 0.35234 0.35316 0.35727 0.36256 Alpha virt. eigenvalues -- 0.36825 0.37210 0.37340 0.37607 0.38118 Alpha virt. eigenvalues -- 0.38616 0.38774 0.39277 0.39469 0.39830 Alpha virt. eigenvalues -- 0.40248 0.40708 0.41019 0.41243 0.41709 Alpha virt. eigenvalues -- 0.42325 0.42399 0.42814 0.42946 0.43373 Alpha virt. eigenvalues -- 0.43566 0.44125 0.44226 0.44499 0.45018 Alpha virt. eigenvalues -- 0.45488 0.45850 0.46101 0.46405 0.46838 Alpha virt. eigenvalues -- 0.46925 0.47672 0.48455 0.48612 0.48937 Alpha virt. eigenvalues -- 0.49661 0.49864 0.50126 0.50383 0.50831 Alpha virt. eigenvalues -- 0.51514 0.52129 0.52303 0.53246 0.53685 Alpha virt. eigenvalues -- 0.54149 0.54997 0.55824 0.57165 0.57937 Alpha virt. eigenvalues -- 0.58291 0.59111 0.59296 0.59873 0.60546 Alpha virt. eigenvalues -- 0.60774 0.61238 0.61513 0.62130 0.63068 Alpha virt. eigenvalues -- 0.63218 0.63869 0.64569 0.65500 0.66101 Alpha virt. eigenvalues -- 0.66545 0.66779 0.67086 0.67569 0.68068 Alpha virt. eigenvalues -- 0.68101 0.68793 0.69522 0.70631 0.71309 Alpha virt. eigenvalues -- 0.71773 0.72189 0.72323 0.73562 0.74095 Alpha virt. eigenvalues -- 0.74633 0.75421 0.76041 0.76537 0.76684 Alpha virt. eigenvalues -- 0.77555 0.78486 0.78795 0.79088 0.79818 Alpha virt. eigenvalues -- 0.80397 0.81196 0.81801 0.82096 0.82956 Alpha virt. eigenvalues -- 0.83573 0.84210 0.84977 0.85254 0.86270 Alpha virt. eigenvalues -- 0.86512 0.87558 0.88111 0.88855 0.89221 Alpha virt. eigenvalues -- 0.90133 0.90987 0.91336 0.91850 0.92419 Alpha virt. eigenvalues -- 0.93001 0.93543 0.94142 0.94560 0.94859 Alpha virt. eigenvalues -- 0.95569 0.96333 0.96451 0.97276 0.97427 Alpha virt. eigenvalues -- 0.98113 0.98487 0.98993 0.99734 1.00403 Alpha virt. eigenvalues -- 1.00753 1.01601 1.01919 1.02282 1.03158 Alpha virt. eigenvalues -- 1.04156 1.04562 1.04963 1.05299 1.06381 Alpha virt. eigenvalues -- 1.06524 1.07118 1.07748 1.08160 1.08982 Alpha virt. eigenvalues -- 1.10291 1.10414 1.11319 1.11658 1.13407 Alpha virt. eigenvalues -- 1.13743 1.14550 1.14645 1.15523 1.16084 Alpha virt. eigenvalues -- 1.17125 1.17673 1.18212 1.18668 1.19384 Alpha virt. eigenvalues -- 1.19991 1.20325 1.21206 1.21640 1.21980 Alpha virt. eigenvalues -- 1.22749 1.23805 1.24059 1.24450 1.24989 Alpha virt. eigenvalues -- 1.26289 1.26711 1.26799 1.28331 1.29320 Alpha virt. eigenvalues -- 1.29943 1.30228 1.30700 1.31709 1.31936 Alpha virt. eigenvalues -- 1.32057 1.32495 1.33072 1.34053 1.34448 Alpha virt. eigenvalues -- 1.34794 1.35568 1.35811 1.36655 1.37603 Alpha virt. eigenvalues -- 1.37802 1.37859 1.38708 1.38855 1.39220 Alpha virt. eigenvalues -- 1.39636 1.40584 1.41146 1.41993 1.42545 Alpha virt. eigenvalues -- 1.43175 1.43492 1.44839 1.45523 1.45676 Alpha virt. eigenvalues -- 1.46257 1.47351 1.47667 1.48328 1.49106 Alpha virt. eigenvalues -- 1.49384 1.50338 1.50436 1.51072 1.51868 Alpha virt. eigenvalues -- 1.52626 1.53157 1.53567 1.54268 1.54928 Alpha virt. eigenvalues -- 1.55597 1.56178 1.57300 1.57623 1.58513 Alpha virt. eigenvalues -- 1.58856 1.59535 1.59682 1.61709 1.62296 Alpha virt. eigenvalues -- 1.62780 1.64013 1.64440 1.65224 1.65649 Alpha virt. eigenvalues -- 1.66472 1.66880 1.67237 1.68145 1.68643 Alpha virt. eigenvalues -- 1.69852 1.71295 1.72870 1.73062 1.73462 Alpha virt. eigenvalues -- 1.75158 1.75953 1.76502 1.77893 1.78411 Alpha virt. eigenvalues -- 1.79699 1.81201 1.81411 1.82282 1.83496 Alpha virt. eigenvalues -- 1.83804 1.84372 1.85012 1.85917 1.86825 Alpha virt. eigenvalues -- 1.87867 1.88123 1.89600 1.89725 1.90218 Alpha virt. eigenvalues -- 1.90789 1.91441 1.92559 1.93951 1.94564 Alpha virt. eigenvalues -- 1.95971 1.97127 1.97468 1.97702 1.99575 Alpha virt. eigenvalues -- 1.99884 2.00371 2.02773 2.03366 2.03955 Alpha virt. eigenvalues -- 2.04366 2.05307 2.06527 2.07208 2.07597 Alpha virt. eigenvalues -- 2.09700 2.10856 2.12108 2.12740 2.13638 Alpha virt. eigenvalues -- 2.14160 2.14975 2.16179 2.16512 2.16814 Alpha virt. eigenvalues -- 2.17398 2.18000 2.18605 2.18693 2.19319 Alpha virt. eigenvalues -- 2.20138 2.21171 2.21738 2.23412 2.24121 Alpha virt. eigenvalues -- 2.25065 2.26008 2.26207 2.27501 2.28171 Alpha virt. eigenvalues -- 2.28936 2.30401 2.30477 2.31926 2.32946 Alpha virt. eigenvalues -- 2.33896 2.34282 2.34846 2.36847 2.37040 Alpha virt. eigenvalues -- 2.37669 2.38981 2.40436 2.41142 2.41742 Alpha virt. eigenvalues -- 2.43091 2.45235 2.46174 2.48240 2.49235 Alpha virt. eigenvalues -- 2.50034 2.50811 2.52459 2.53702 2.54410 Alpha virt. eigenvalues -- 2.54987 2.56479 2.57675 2.58499 2.59179 Alpha virt. eigenvalues -- 2.60301 2.62149 2.63419 2.64309 2.64988 Alpha virt. eigenvalues -- 2.65491 2.66514 2.66641 2.67632 2.68506 Alpha virt. eigenvalues -- 2.68902 2.70364 2.70695 2.71496 2.71931 Alpha virt. eigenvalues -- 2.72614 2.73654 2.74136 2.74697 2.75164 Alpha virt. eigenvalues -- 2.75973 2.76260 2.76454 2.76685 2.78037 Alpha virt. eigenvalues -- 2.78376 2.78802 2.80309 2.80435 2.81574 Alpha virt. eigenvalues -- 2.82440 2.83106 2.83293 2.83757 2.84463 Alpha virt. eigenvalues -- 2.85364 2.85756 2.85940 2.86342 2.86607 Alpha virt. eigenvalues -- 2.87869 2.88349 2.89527 2.90192 2.90718 Alpha virt. eigenvalues -- 2.91680 2.92113 2.92356 2.92993 2.93592 Alpha virt. eigenvalues -- 2.95520 2.95837 2.96232 2.96647 2.97604 Alpha virt. eigenvalues -- 2.97888 2.98456 2.99176 2.99780 3.00744 Alpha virt. eigenvalues -- 3.00925 3.01718 3.02185 3.02525 3.02842 Alpha virt. eigenvalues -- 3.03245 3.03514 3.03822 3.04569 3.05281 Alpha virt. eigenvalues -- 3.05847 3.06558 3.07101 3.07238 3.07714 Alpha virt. eigenvalues -- 3.07941 3.09436 3.10084 3.10304 3.11461 Alpha virt. eigenvalues -- 3.12300 3.12813 3.13217 3.13448 3.13829 Alpha virt. eigenvalues -- 3.14371 3.15046 3.15782 3.16285 3.16676 Alpha virt. eigenvalues -- 3.17624 3.17912 3.17985 3.19440 3.20334 Alpha virt. eigenvalues -- 3.20752 3.21264 3.21584 3.22124 3.22406 Alpha virt. eigenvalues -- 3.23797 3.24171 3.25033 3.25395 3.26896 Alpha virt. eigenvalues -- 3.26940 3.27317 3.27626 3.28148 3.28577 Alpha virt. eigenvalues -- 3.29241 3.30210 3.30319 3.30865 3.31503 Alpha virt. eigenvalues -- 3.32408 3.33656 3.33825 3.34381 3.34822 Alpha virt. eigenvalues -- 3.35402 3.36281 3.36857 3.37387 3.38324 Alpha virt. eigenvalues -- 3.38901 3.39883 3.39918 3.40153 3.41630 Alpha virt. eigenvalues -- 3.42370 3.42800 3.44218 3.44453 3.44989 Alpha virt. eigenvalues -- 3.45052 3.45724 3.45940 3.46518 3.47288 Alpha virt. eigenvalues -- 3.48396 3.48929 3.49771 3.49944 3.50096 Alpha virt. eigenvalues -- 3.51087 3.51493 3.51866 3.52687 3.53012 Alpha virt. eigenvalues -- 3.54017 3.54807 3.55345 3.55771 3.57362 Alpha virt. eigenvalues -- 3.58052 3.58968 3.59361 3.59978 3.60754 Alpha virt. eigenvalues -- 3.61733 3.62082 3.62686 3.63176 3.64771 Alpha virt. eigenvalues -- 3.64883 3.65926 3.66917 3.67590 3.67770 Alpha virt. eigenvalues -- 3.69433 3.69557 3.70214 3.70777 3.71764 Alpha virt. eigenvalues -- 3.72372 3.73210 3.73673 3.74441 3.75244 Alpha virt. eigenvalues -- 3.76060 3.76495 3.77341 3.77527 3.78645 Alpha virt. eigenvalues -- 3.79139 3.79986 3.80192 3.80690 3.80941 Alpha virt. eigenvalues -- 3.81272 3.82811 3.83275 3.84440 3.84905 Alpha virt. eigenvalues -- 3.85432 3.85966 3.86301 3.87189 3.87626 Alpha virt. eigenvalues -- 3.87714 3.88441 3.88936 3.89309 3.90695 Alpha virt. eigenvalues -- 3.91448 3.91718 3.92067 3.93236 3.94616 Alpha virt. eigenvalues -- 3.94916 3.96248 3.96351 3.97432 3.97785 Alpha virt. eigenvalues -- 3.98471 3.98963 3.99899 4.01232 4.02371 Alpha virt. eigenvalues -- 4.02854 4.03545 4.04022 4.05038 4.05487 Alpha virt. eigenvalues -- 4.06186 4.06789 4.07561 4.08570 4.09289 Alpha virt. eigenvalues -- 4.09638 4.09950 4.10474 4.11719 4.12194 Alpha virt. eigenvalues -- 4.12748 4.13747 4.15080 4.15344 4.15926 Alpha virt. eigenvalues -- 4.16904 4.17118 4.18751 4.19742 4.20040 Alpha virt. eigenvalues -- 4.20545 4.20995 4.21419 4.22512 4.23049 Alpha virt. eigenvalues -- 4.23394 4.23726 4.24561 4.24892 4.25117 Alpha virt. eigenvalues -- 4.26036 4.27268 4.27497 4.27727 4.28709 Alpha virt. eigenvalues -- 4.29410 4.29802 4.31064 4.31269 4.32836 Alpha virt. eigenvalues -- 4.33380 4.34101 4.35038 4.35668 4.37102 Alpha virt. eigenvalues -- 4.37916 4.38162 4.38656 4.40689 4.41515 Alpha virt. eigenvalues -- 4.43138 4.43721 4.44519 4.45297 4.47410 Alpha virt. eigenvalues -- 4.48835 4.49683 4.49867 4.50690 4.51273 Alpha virt. eigenvalues -- 4.52169 4.52428 4.53117 4.53839 4.55253 Alpha virt. eigenvalues -- 4.56465 4.57288 4.59485 4.60340 4.61789 Alpha virt. eigenvalues -- 4.61861 4.63774 4.64685 4.65534 4.66465 Alpha virt. eigenvalues -- 4.68142 4.68450 4.68736 4.70542 4.70881 Alpha virt. eigenvalues -- 4.71287 4.71420 4.72301 4.72941 4.73278 Alpha virt. eigenvalues -- 4.74467 4.75904 4.76588 4.77218 4.78562 Alpha virt. eigenvalues -- 4.80334 4.80883 4.81497 4.82691 4.85658 Alpha virt. eigenvalues -- 4.86563 4.88150 4.88716 4.90419 4.90723 Alpha virt. eigenvalues -- 4.91327 4.93369 4.94110 4.95672 4.95895 Alpha virt. eigenvalues -- 4.96387 4.97266 4.97776 4.99685 5.00128 Alpha virt. eigenvalues -- 5.01691 5.02313 5.03057 5.04701 5.05002 Alpha virt. eigenvalues -- 5.07535 5.10782 5.11584 5.12496 5.12791 Alpha virt. eigenvalues -- 5.14157 5.14533 5.16773 5.17460 5.18433 Alpha virt. eigenvalues -- 5.19560 5.20459 5.22416 5.23067 5.24891 Alpha virt. eigenvalues -- 5.25690 5.26361 5.27230 5.29421 5.30249 Alpha virt. eigenvalues -- 5.30644 5.31633 5.32302 5.33759 5.34821 Alpha virt. eigenvalues -- 5.35535 5.36593 5.38012 5.38191 5.40390 Alpha virt. eigenvalues -- 5.42230 5.42925 5.44728 5.45599 5.47846 Alpha virt. eigenvalues -- 5.50368 5.51752 5.52694 5.53272 5.54472 Alpha virt. eigenvalues -- 5.54906 5.55951 5.57831 5.59203 5.60762 Alpha virt. eigenvalues -- 5.61657 5.63795 5.64409 5.66809 5.68452 Alpha virt. eigenvalues -- 5.69446 5.70576 5.73301 5.75497 5.76182 Alpha virt. eigenvalues -- 5.79039 5.81348 5.84605 5.87144 5.89030 Alpha virt. eigenvalues -- 5.93260 5.94098 5.97818 6.01566 6.05664 Alpha virt. eigenvalues -- 6.05888 6.09526 6.10343 6.20589 6.22836 Alpha virt. eigenvalues -- 6.25559 6.31551 6.33816 6.41731 6.43243 Alpha virt. eigenvalues -- 6.49483 6.58477 6.66556 6.68990 6.78726 Alpha virt. eigenvalues -- 6.81952 6.84479 6.85739 6.88791 6.90654 Alpha virt. eigenvalues -- 6.91165 6.93222 7.11861 7.16472 7.28373 Alpha virt. eigenvalues -- 7.28583 7.41970 7.47185 7.48881 7.57722 Alpha virt. eigenvalues -- 8.13177 8.13262 8.16949 8.19539 8.27278 Alpha virt. eigenvalues -- 10.78286 10.82181 10.97294 22.64525 22.80059 Alpha virt. eigenvalues -- 23.00393 23.06232 23.11410 23.13620 23.15020 Alpha virt. eigenvalues -- 23.20557 23.22510 23.25746 23.27985 23.30486 Alpha virt. eigenvalues -- 23.35088 23.41176 23.49970 23.55535 24.02182 Alpha virt. eigenvalues -- 24.05888 24.82966 44.24776 44.31363 44.43754 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343104 0.028834 0.255035 -0.272418 0.143920 0.301481 2 C 0.028834 6.402809 -0.433961 0.342476 -0.291625 0.156717 3 C 0.255035 -0.433961 5.863037 -0.027362 0.299839 -0.277814 4 C -0.272418 0.342476 -0.027362 5.516514 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0.000046 -0.000129 0.000012 0.000003 2 C 0.002149 -0.002005 -0.000986 0.000096 -0.000145 -0.000189 3 C -0.001687 0.003437 0.000375 0.000046 -0.000130 0.000200 4 C 0.000387 0.000249 -0.000333 0.001420 -0.000047 0.000004 5 C -0.000108 -0.000007 0.000078 -0.000179 0.000004 0.000000 6 C 0.000060 -0.000004 -0.000020 0.000047 -0.000001 -0.000000 7 C -0.001210 -0.001696 0.000294 0.000130 -0.000042 -0.000576 8 O 0.000051 0.000108 -0.000000 0.000002 -0.000000 -0.000017 9 C -0.000030 -0.000008 -0.000001 0.000010 -0.000038 0.000101 10 C 0.001297 -0.002457 0.000139 0.000049 0.000359 -0.000630 11 C 0.009519 -0.025461 -0.003187 0.000522 -0.001854 -0.000776 12 C -0.004276 -0.092928 -0.035477 -0.004687 0.015788 -0.001663 13 O 0.003238 -0.001219 0.000576 -0.000660 -0.000020 -0.000032 14 H -0.000000 0.000003 0.000000 -0.000000 0.000000 0.000001 15 H 0.000559 -0.000016 -0.000218 0.000149 -0.000007 -0.000000 16 H -0.000003 0.000000 0.000000 -0.000002 0.000000 0.000000 17 H 0.000237 0.000316 -0.000009 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-0.002586 34 H -0.000345 0.000474 0.000747 -0.000813 -0.000065 0.000079 35 Cl -0.039623 0.002466 0.030217 0.009888 0.000776 0.000052 36 H 0.000095 0.000993 -0.000022 0.000003 0.000025 0.000282 37 O 0.001781 0.013162 -0.050209 -0.000134 -0.081393 -0.000072 38 C -0.000299 -0.005771 0.001846 0.000022 -0.007318 -0.000086 39 H 0.000107 0.000502 -0.001077 0.000000 -0.000916 0.000002 40 H -0.000427 -0.002520 0.002708 -0.000003 0.004513 -0.000028 41 H -0.000047 -0.001416 0.001343 -0.000001 0.003568 0.000005 31 32 33 34 35 36 1 C -0.000004 0.000000 0.000000 0.001203 -0.000536 0.005321 2 C 0.000075 -0.000004 0.000001 0.009283 0.000825 -0.073893 3 C 0.000067 0.000000 -0.000003 -0.028014 -0.005826 0.005804 4 C 0.000030 -0.000003 -0.000000 -0.014133 -0.005775 0.000451 5 C -0.000004 0.000001 0.000000 0.004120 -0.005729 -0.000367 6 C 0.000001 -0.000000 -0.000000 -0.000822 0.000618 0.000679 7 C -0.000042 0.000000 0.000002 -0.004738 0.001038 0.390076 8 O 0.000000 -0.000000 0.000000 -0.000004 -0.000000 -0.026524 9 C -0.000002 0.000000 0.000000 -0.000025 0.000002 0.001167 10 C 0.000076 -0.000003 -0.000007 0.000031 0.000001 0.006967 11 C -0.000382 0.000022 0.000139 -0.001099 0.000017 -0.019242 12 C -0.001499 -0.000590 -0.000664 0.003096 -0.014794 0.001275 13 O 0.000087 -0.000000 -0.000001 0.317282 -0.054181 0.006403 14 H -0.000000 0.000000 0.000000 0.000041 -0.000002 0.001478 15 H 0.000016 -0.000004 -0.000000 0.000031 0.040827 0.000080 16 H -0.000000 0.000000 0.000000 -0.000015 -0.000179 0.000000 17 H -0.000010 0.000000 0.000002 0.000000 0.000000 -0.000330 18 H 0.000015 -0.000001 -0.000001 0.000002 -0.000000 0.000514 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.001438 20 H -0.000034 -0.000000 0.000020 -0.000192 -0.000002 -0.009075 21 H 0.000000 -0.000000 -0.000000 -0.000008 0.000002 0.000012 22 H 0.000002 -0.000000 -0.000001 0.000001 -0.000000 0.004138 23 H 0.000460 -0.000067 0.000001 -0.000200 -0.000785 0.000601 24 C -0.117082 0.012949 0.007541 0.000052 0.024628 -0.000375 25 C 0.072006 -0.032539 0.000058 -0.000345 -0.039623 0.000095 26 C 0.131765 -0.005967 -0.023518 0.000474 0.002466 0.000993 27 C 0.279886 0.437291 0.003147 0.000747 0.030217 -0.000022 28 H 0.013298 -0.006794 0.000025 -0.000813 0.009888 0.000003 29 C 0.187996 0.016238 0.431520 -0.000065 0.000776 0.000025 30 H 0.000857 0.000057 -0.002586 0.000079 0.000052 0.000282 31 C 4.895629 -0.068474 -0.037623 -0.000153 -0.006118 0.000010 32 H -0.068474 0.484351 -0.000016 0.000015 0.000853 -0.000000 33 H -0.037623 -0.000016 0.469800 -0.000001 0.000010 -0.000001 34 H -0.000153 0.000015 -0.000001 0.392812 0.088892 0.000231 35 Cl -0.006118 0.000853 0.000010 0.088892 17.755613 0.000012 36 H 0.000010 -0.000000 -0.000001 0.000231 0.000012 0.592762 37 O 0.404720 0.010459 -0.007688 -0.000000 -0.000012 0.000000 38 C -0.055900 -0.000438 0.003544 -0.000000 -0.000013 0.000000 39 H 0.003162 -0.000213 -0.000497 -0.000000 0.000000 0.000000 40 H -0.008375 0.000163 0.001525 0.000000 0.000000 0.000000 41 H -0.007229 0.000123 0.000982 -0.000000 -0.000000 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 0.000000 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 8 O 0.000000 0.000000 -0.000000 0.000000 -0.000000 9 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000000 -0.000000 -0.000001 0.000002 12 C 0.000087 0.000078 -0.000001 0.000008 -0.000009 13 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 0.000000 0.000000 -0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 0.000000 -0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.001970 0.000819 -0.000075 0.000389 0.000119 25 C 0.001781 -0.000299 0.000107 -0.000427 -0.000047 26 C 0.013162 -0.005771 0.000502 -0.002520 -0.001416 27 C -0.050209 0.001846 -0.001077 0.002708 0.001343 28 H -0.000134 0.000022 0.000000 -0.000003 -0.000001 29 C -0.081393 -0.007318 -0.000916 0.004513 0.003568 30 H -0.000072 -0.000086 0.000002 -0.000028 0.000005 31 C 0.404720 -0.055900 0.003162 -0.008375 -0.007229 32 H 0.010459 -0.000438 -0.000213 0.000163 0.000123 33 H -0.007688 0.003544 -0.000497 0.001525 0.000982 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000012 -0.000013 0.000000 0.000000 -0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.811462 0.230422 -0.027177 -0.036477 -0.036203 38 C 0.230422 4.764139 0.404163 0.408992 0.409983 39 H -0.027177 0.404163 0.517053 -0.018825 -0.018501 40 H -0.036477 0.408992 -0.018825 0.540149 -0.031772 41 H -0.036203 0.409983 -0.018501 -0.031772 0.537845 Mulliken charges: 1 1 C -0.184568 2 C -0.046711 3 C 0.165171 4 C -0.185574 5 C -0.138845 6 C -0.182516 7 C 0.210573 8 O -0.366868 9 C 0.027076 10 C -0.180808 11 C 0.025305 12 C 0.098339 13 O -0.388114 14 H 0.147102 15 H 0.108234 16 H 0.148461 17 H 0.109274 18 H 0.103097 19 H 0.098867 20 H 0.084828 21 H 0.144702 22 H 0.088845 23 H 0.177635 24 C 0.001288 25 C -0.061920 26 C -0.148328 27 C -0.188821 28 H 0.143356 29 C -0.148826 30 H 0.160585 31 C 0.312772 32 H 0.152591 33 H 0.154291 34 H 0.232236 35 Cl -0.823162 36 H 0.111887 37 O -0.230754 38 C -0.154185 39 H 0.142294 40 H 0.139981 41 H 0.141209 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037465 2 C -0.046711 3 C 0.165171 4 C -0.077340 5 C 0.009616 6 C -0.037814 7 C 0.322460 8 O -0.366868 9 C 0.214788 10 C 0.031563 11 C 0.110133 12 C 0.275973 13 O -0.155878 24 C 0.001288 25 C 0.081436 26 C 0.012256 27 C -0.036230 29 C 0.005465 31 C 0.312772 35 Cl -0.823162 37 O -0.230754 38 C 0.269299 Electronic spatial extent (au): = 8755.5087 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.0678 Y= 16.6175 Z= 3.4770 Tot= 18.7968 Quadrupole moment (field-independent basis, Debye-Ang): XX= -93.3523 YY= -175.8775 ZZ= -136.0095 XY= -14.4318 XZ= 11.7136 YZ= -14.1007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 41.7274 YY= -40.7977 ZZ= -0.9297 XY= -14.4318 XZ= 11.7136 YZ= -14.1007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -366.5807 YYY= 408.8830 ZZZ= 28.9445 XYY= 44.9666 XXY= 82.1659 XXZ= -0.5624 XZZ= -25.7676 YZZ= 70.5499 YYZ= 55.3264 XYZ= 19.5156 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5969.5609 YYYY= -3949.1626 ZZZZ= -602.9265 XXXY= -169.3662 XXXZ= 406.0420 YYYX= -187.8405 YYYZ= -146.7267 ZZZX= -29.9499 ZZZY= -9.8944 XXYY= -1846.8731 XXZZ= -1391.2616 YYZZ= -671.5977 XXYZ= -40.0638 YYXZ= 5.3787 ZZXY= -1.0454 N-N= 1.901420832630D+03 E-N=-7.048366933221D+03 KE= 1.378344056263D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 591.405 31.228 366.779 26.966 -33.211 285.670 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53964 LenP2D= 109351. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019367 0.000026998 -0.000007199 2 6 -0.000009706 0.000000743 -0.000015879 3 6 0.000003329 -0.000008282 0.000005212 4 6 0.000012090 0.000013275 0.000028821 5 6 0.000003233 0.000037498 0.000035960 6 6 -0.000011549 0.000048555 0.000017473 7 6 -0.000019828 -0.000009459 -0.000039897 8 8 -0.000079894 0.000026032 -0.000069760 9 6 0.000045988 -0.000016333 -0.000018874 10 6 0.000043463 -0.000042386 0.000019666 11 6 -0.000004182 0.000009314 0.000000033 12 6 -0.000008936 -0.000002238 -0.000008907 13 8 0.000009814 -0.000034029 -0.000001388 14 1 -0.000028339 0.000034066 -0.000023384 15 1 0.000024027 0.000003948 0.000042764 16 1 0.000009221 0.000052867 0.000056219 17 1 0.000079507 -0.000042948 0.000065326 18 1 0.000063209 -0.000063697 -0.000026123 19 1 0.000046007 -0.000081373 -0.000027341 20 1 -0.000003250 0.000030022 0.000028904 21 1 -0.000017024 0.000066366 0.000024035 22 1 0.000025029 -0.000002886 0.000073881 23 1 -0.000010582 -0.000014340 -0.000022627 24 6 -0.000010971 0.000000083 -0.000010742 25 6 -0.000005671 -0.000015074 -0.000028487 26 6 -0.000009230 0.000018022 0.000005307 27 6 -0.000009865 -0.000017006 -0.000032110 28 1 -0.000007632 -0.000028479 -0.000042144 29 6 -0.000012735 0.000017561 0.000004265 30 1 -0.000012753 0.000030698 0.000021501 31 6 -0.000006987 0.000000585 -0.000015580 32 1 -0.000005360 -0.000029181 -0.000047081 33 1 -0.000010988 0.000031344 0.000017805 34 1 0.000015789 -0.000033626 0.000004606 35 17 0.000026543 -0.000044714 0.000021023 36 1 -0.000050232 -0.000037588 -0.000011957 37 8 -0.000009052 0.000000791 -0.000021648 38 6 -0.000009942 0.000017742 -0.000005142 39 1 -0.000008901 0.000009643 -0.000011359 40 1 -0.000011540 0.000007882 0.000019124 41 1 -0.000012737 0.000039603 -0.000004297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081373 RMS 0.000030051 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 40 Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09988 NET REACTION COORDINATE UP TO THIS POINT = 5.09570 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.067929 -0.270715 0.356521 2 6 0 2.868241 -0.306250 -0.343959 3 6 0 2.207606 -1.533403 -0.493391 4 6 0 2.737105 -2.699446 0.054222 5 6 0 3.941702 -2.642402 0.744620 6 6 0 4.609250 -1.431998 0.899653 7 6 0 2.246570 0.911476 -0.976910 8 8 0 3.098210 2.046366 -0.837225 9 6 0 2.405201 3.135111 -0.225694 10 6 0 1.270060 2.499547 0.561363 11 6 0 0.854200 1.358890 -0.402351 12 6 0 0.077407 0.348436 0.314697 13 8 0 1.025917 -1.496336 -1.156431 14 1 0 4.574894 0.676153 0.468463 15 1 0 2.199644 -3.629865 -0.063170 16 1 0 4.356570 -3.549314 1.163895 17 1 0 0.446217 3.179653 0.762086 18 1 0 1.632651 2.091917 1.504672 19 1 0 3.109661 3.678805 0.401433 20 1 0 0.283509 1.792791 -1.218875 21 1 0 5.545372 -1.391357 1.439027 22 1 0 2.015092 3.811352 -0.992551 23 1 0 0.628052 -0.235025 1.042509 24 6 0 -1.290969 0.159231 0.287202 25 6 0 -1.865555 -0.798747 1.177104 26 6 0 -2.160853 0.858633 -0.596460 27 6 0 -3.207707 -1.025496 1.196481 28 1 0 -1.212397 -1.348246 1.839108 29 6 0 -3.506638 0.626429 -0.593978 30 1 0 -1.756514 1.581858 -1.287772 31 6 0 -4.047745 -0.320532 0.306947 32 1 0 -3.653651 -1.746250 1.865367 33 1 0 -4.146660 1.161887 -1.275676 34 1 0 0.478523 -2.323023 -1.003694 35 17 0 -0.754123 -3.816915 -0.663723 36 1 0 2.095131 0.710750 -2.040114 37 8 0 -5.333117 -0.613418 0.380171 38 6 0 -6.277208 0.029639 -0.496419 39 1 0 -7.241352 -0.389932 -0.233897 40 1 0 -6.278795 1.104871 -0.328323 41 1 0 -6.041428 -0.195126 -1.534927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389671 0.000000 3 C 2.403649 1.401668 0.000000 4 C 2.785895 2.429637 1.392805 0.000000 5 C 2.406543 2.791939 2.402006 1.389589 0.000000 6 C 1.391617 2.417641 2.778263 2.413733 1.390947 7 C 2.548130 1.506639 2.492537 3.787165 4.297346 8 O 2.781052 2.414746 3.704881 4.842294 5.019786 9 C 3.834488 3.474386 4.680356 5.850690 6.056567 10 C 3.942637 3.353548 4.272725 5.425766 5.797490 11 C 3.682330 2.613898 3.194582 4.497097 5.182523 12 C 4.038485 2.941292 2.955008 4.053569 4.905376 13 O 3.611788 2.338927 1.355502 2.416882 3.664596 14 H 1.079863 2.130213 3.378069 3.865713 3.389691 15 H 3.866590 3.401806 2.140165 1.080890 2.159253 16 H 3.388860 3.873785 3.380612 2.139233 1.081849 17 H 5.018597 4.386463 5.185712 6.349255 6.790805 18 H 3.582019 3.270371 4.179207 5.126479 5.321952 19 H 4.064358 4.061349 5.364841 6.398550 6.384961 20 H 4.589310 3.442716 3.910504 5.274571 6.075246 21 H 2.147207 3.394632 3.859417 3.393398 2.149203 22 H 4.764180 4.254783 5.371464 6.633817 6.955611 23 H 3.507793 2.635492 2.557297 3.390898 4.106638 24 C 5.376564 4.232501 3.964135 4.944865 5.953084 25 C 6.013186 4.996501 4.463286 5.104704 6.108219 26 C 6.401666 5.168413 4.981555 6.088785 7.162186 27 C 7.362751 6.309312 5.695547 6.280737 7.343882 28 H 5.589363 4.743748 4.143821 4.539837 5.425631 29 C 7.686507 6.447596 6.109630 7.103938 8.243474 30 H 6.329286 5.083709 5.103934 6.350049 7.378662 31 C 8.115979 6.946564 6.421917 7.194254 8.331500 32 H 8.004787 7.034899 6.321660 6.710484 7.729719 33 H 8.496817 7.227197 6.946457 8.004045 9.163831 34 H 4.352698 3.195838 1.968156 2.522314 3.892584 35 Cl 6.071954 5.054557 3.743699 3.735352 5.041199 36 H 3.255621 2.123424 2.727861 4.053124 4.733729 37 O 9.407320 8.238993 7.646698 8.341837 9.501150 38 C 10.384584 9.152886 8.627583 9.434455 10.635135 39 H 11.325310 10.110539 9.521432 10.246290 11.449532 40 H 10.460208 9.255258 8.888574 9.793142 10.938547 41 H 10.285057 8.989603 8.421541 9.266048 10.528455 6 7 8 9 10 6 C 0.000000 7 C 3.820421 0.000000 8 O 4.171211 1.425755 0.000000 9 C 5.194490 2.352454 1.428145 0.000000 10 C 5.169301 2.416986 2.345965 1.520508 0.000000 11 C 4.856405 1.571302 2.386906 2.364693 1.550091 12 C 4.904051 2.586606 3.651731 3.670995 2.471952 13 O 4.131815 2.705510 4.116677 4.921281 4.356318 14 H 2.152070 2.750558 2.400604 3.351999 3.775622 15 H 3.400566 4.632591 5.798809 6.770050 6.230879 16 H 2.148650 5.379014 6.074503 7.100728 6.817500 17 H 6.214265 3.377869 3.297757 2.194382 1.086992 18 H 4.652329 2.815774 2.763045 2.163158 1.089709 19 H 5.349514 3.209807 2.049210 1.088648 2.190972 20 H 5.796504 2.165380 2.851754 2.699964 2.154538 21 H 1.081158 4.692749 4.794567 5.755075 5.847027 22 H 6.148399 2.909142 2.076643 1.094329 2.165768 23 H 4.159699 2.830568 3.852250 4.015522 2.849835 24 C 6.141635 3.831192 4.908208 4.772903 3.480102 25 C 6.511612 4.947142 6.065571 5.973478 4.592381 26 C 7.302029 4.424128 5.396890 5.115532 3.975464 27 C 7.833145 6.182607 7.303211 7.130075 5.734082 28 H 5.897555 5.000075 6.104710 6.119715 4.754023 29 C 8.505039 5.772979 6.760134 6.432648 5.259300 30 H 7.375033 4.070716 4.897664 4.567328 3.663551 31 C 8.748155 6.540989 7.614198 7.339325 6.024668 32 H 8.325076 7.067861 8.202169 8.056669 6.630999 33 H 9.387558 6.405104 7.311819 6.922642 5.874088 34 H 4.634604 3.686284 5.097257 5.840257 5.131580 35 Cl 6.074351 5.608916 7.017738 7.648783 6.745061 36 H 4.422035 1.092533 2.058393 3.043977 3.263161 37 O 9.989524 7.849753 8.924336 8.619751 7.302419 38 C 11.072505 8.582733 9.595927 9.225047 8.011280 39 H 11.950213 9.605539 10.639835 10.270442 9.023617 40 H 11.246918 8.552188 9.437883 8.918756 7.727993 41 H 10.995179 8.380147 9.436316 9.173338 8.069297 11 12 13 14 15 11 C 0.000000 12 C 1.462389 0.000000 13 O 2.958114 2.543044 0.000000 14 H 3.881753 4.512032 4.467128 0.000000 15 H 5.178121 4.524770 2.669232 4.946336 0.000000 16 H 6.229782 5.850199 4.548833 4.287874 2.482843 17 H 2.199441 2.889977 5.087399 4.837323 7.079907 18 H 2.186333 2.621937 4.508343 3.425625 5.959732 19 H 3.333944 4.504825 5.792324 3.341753 7.379745 20 H 1.086586 2.116715 3.372451 4.744467 5.866211 21 H 5.741222 5.847191 5.212764 2.481617 4.296675 22 H 2.776792 4.177955 5.401563 4.303094 7.501301 23 H 2.163175 1.083211 2.566036 4.091129 3.900945 24 C 2.552727 1.381668 3.192638 5.891384 5.163757 25 C 3.814071 2.415549 3.780559 6.645065 5.106795 26 C 3.062430 2.469881 4.001868 6.821850 6.280521 27 C 4.973997 3.668407 4.866360 7.999656 6.132610 28 H 4.077198 2.620335 3.742357 6.282483 4.523988 29 C 4.426074 3.707877 5.036520 8.151221 7.138588 30 H 2.765775 2.729927 4.151440 6.632600 6.656793 31 C 5.229974 4.179050 5.409809 8.681553 7.079445 32 H 5.924961 4.551163 5.576027 8.690704 6.444247 33 H 5.080365 4.586255 5.816865 8.907495 8.044043 34 H 3.749564 3.005951 1.003185 5.286072 2.356836 35 Cl 5.426231 4.358773 2.965871 7.061723 3.019999 36 H 2.154592 3.122117 2.606788 3.527518 4.770762 37 O 6.541042 5.495746 6.601364 9.991970 8.126376 38 C 7.254843 6.414100 7.489983 10.914078 9.243197 39 H 8.284003 7.376339 8.391837 11.885012 9.982921 40 H 7.137901 6.433271 7.798132 10.891338 9.714523 41 H 7.158728 6.415350 7.196094 10.838773 9.048689 16 17 18 19 20 16 H 0.000000 17 H 7.793029 0.000000 18 H 6.273703 1.772633 0.000000 19 H 7.374403 2.733708 2.432469 0.000000 20 H 7.127798 2.423647 3.054074 3.764250 0.000000 21 H 2.479057 6.881407 5.238979 5.719776 6.700033 22 H 8.019487 2.437040 3.055951 1.777313 2.669118 23 H 4.990100 3.430994 2.576330 4.678400 3.056894 24 C 6.812972 3.516572 3.710130 5.636133 2.723191 25 C 6.802988 4.619977 4.549801 6.738168 4.132222 26 C 8.062608 3.745610 4.508483 6.060320 2.689788 27 C 7.974272 5.587766 5.765615 7.916545 5.095614 28 H 6.026110 4.940935 4.476703 6.783682 4.631966 29 C 9.075075 4.897237 5.741453 7.354132 4.014488 30 H 8.349215 3.406889 4.420899 5.561498 2.052056 31 C 9.043888 5.714380 6.286602 8.199518 5.055100 32 H 8.240555 6.503127 6.542677 8.792993 6.126874 33 H 10.022567 5.414645 6.480412 7.861411 4.475228 34 H 4.608848 5.779140 5.207265 6.702179 4.126047 35 Cl 5.434242 7.240560 6.731488 8.499954 5.731813 36 H 5.790330 4.082490 3.832365 3.974893 2.264337 37 O 10.154986 6.923434 7.556803 9.471227 6.316113 38 C 11.342081 7.530662 8.415655 10.111176 6.831813 39 H 12.101541 8.534204 9.377107 11.140096 7.896708 40 H 11.704664 7.121763 8.180778 9.762213 6.658090 41 H 11.254003 7.665177 8.565117 10.124192 6.637510 21 22 23 24 25 21 H 0.000000 22 H 6.741189 0.000000 23 H 5.066989 4.736931 0.000000 24 C 7.103984 5.089774 2.099658 0.000000 25 C 7.439196 6.404673 2.560073 1.428214 0.000000 26 C 8.282003 5.129713 3.414717 1.423629 2.445329 27 C 8.764079 7.447455 3.919387 2.429866 1.361309 28 H 6.769739 6.712409 2.293705 2.164965 1.080192 29 C 9.494391 6.386869 4.529443 2.429803 2.803749 30 H 8.342241 4.391220 3.797029 2.172820 3.428525 31 C 9.718857 7.451118 4.734072 2.798281 2.397460 32 H 9.215734 8.437374 4.614529 3.421071 2.137465 33 H 10.383842 6.713197 5.488462 3.406300 3.881192 34 H 5.701565 6.323901 2.927293 3.310453 3.545984 35 Cl 7.070257 8.122016 4.201378 4.123373 3.705843 36 H 5.331739 3.273764 3.542510 4.145630 5.321288 37 O 10.957550 8.686721 6.009776 4.116381 3.562785 38 C 12.063938 9.127417 7.079616 5.049103 4.790572 39 H 12.934521 10.193532 7.973752 5.998348 5.572902 40 H 12.213338 8.749560 7.167917 5.113856 5.036543 41 H 12.022035 9.014076 7.150296 5.100254 5.015714 26 27 28 29 30 26 C 0.000000 27 C 2.803655 0.000000 28 H 3.420800 2.120943 0.000000 29 C 1.365673 2.454375 3.883657 0.000000 30 H 1.079100 3.882753 4.319601 2.111191 0.000000 31 C 2.401444 1.412059 3.382738 1.414637 3.378158 32 H 3.882583 1.079704 2.473625 3.420467 4.961624 33 H 2.120549 3.431886 4.961104 1.077523 2.426792 34 H 4.153923 4.484712 3.448322 4.974801 4.508236 35 Cl 4.883048 4.156015 3.545209 5.227285 5.526389 36 H 4.496599 6.450596 5.497960 5.786038 4.019953 37 O 3.630978 2.313772 4.432698 2.412926 4.515900 38 C 4.200193 3.660746 5.745048 2.835795 4.844822 39 H 5.244219 4.326686 6.447016 3.887253 5.923010 40 H 4.134003 4.036716 6.031910 2.825657 4.647482 41 H 4.129164 4.022447 6.002778 2.825862 4.645347 31 32 33 34 35 31 C 0.000000 32 H 2.148640 0.000000 33 H 2.170725 4.308882 0.000000 34 H 5.120045 5.063501 5.797490 0.000000 35 Cl 4.900494 4.369349 6.055763 1.966396 0.000000 36 H 6.656363 7.371440 6.304589 3.590455 5.523808 37 O 1.320350 2.511916 2.702076 6.213936 5.685006 38 C 2.395521 3.951564 2.535441 7.171629 6.732640 39 H 3.239823 4.372425 3.615323 7.995367 7.349360 40 H 2.722669 4.453375 2.333823 7.607098 7.406651 41 H 2.717167 4.435026 2.344961 6.878948 6.467762 36 37 38 39 40 36 H 0.000000 37 O 7.924018 0.000000 38 C 8.540666 1.439875 0.000000 39 H 9.573078 2.017024 1.083757 0.000000 40 H 8.556179 2.085375 1.088294 1.780413 0.000000 41 H 8.202403 2.084292 1.088398 1.780574 1.789477 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3899733 0.1590519 0.1219451 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1901.3365805018 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1901.2453684752 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53964 LenP2D= 109352. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.01D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000299 -0.001104 -0.002036 Rot= 1.000000 0.000515 0.000057 -0.000102 Ang= 0.06 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 27054027. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3001. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2544 481. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3001. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2982 1284. Error on total polarization charges = 0.01952 SCF Done: E(RB3LYP) = -1383.68704208 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.60445144D+02 **** Warning!!: The smallest alpha delta epsilon is 0.97069373D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41719 -19.20737 -19.15029 -19.14176 -10.29377 Alpha occ. eigenvalues -- -10.25763 -10.24696 -10.24163 -10.23709 -10.22797 Alpha occ. eigenvalues -- -10.22571 -10.22141 -10.21982 -10.21352 -10.21048 Alpha occ. eigenvalues -- -10.20450 -10.19575 -10.18321 -10.17848 -10.17734 Alpha occ. eigenvalues -- -10.17324 -10.17129 -9.34998 -7.10630 -7.10558 Alpha occ. eigenvalues -- -7.10553 -1.11993 -1.05904 -1.05386 -0.90550 Alpha occ. eigenvalues -- -0.86183 -0.85161 -0.80295 -0.79702 -0.78805 Alpha occ. eigenvalues -- -0.75375 -0.74394 -0.72965 -0.70929 -0.69040 Alpha occ. eigenvalues -- -0.65727 -0.63892 -0.62916 -0.61113 -0.60808 Alpha occ. eigenvalues -- -0.57800 -0.57046 -0.54640 -0.54530 -0.52796 Alpha occ. eigenvalues -- -0.51128 -0.50366 -0.49785 -0.49119 -0.47921 Alpha occ. eigenvalues -- -0.47487 -0.46690 -0.45504 -0.44473 -0.44372 Alpha occ. eigenvalues -- -0.43565 -0.43261 -0.42482 -0.42093 -0.41494 Alpha occ. eigenvalues -- -0.40281 -0.39516 -0.38754 -0.37902 -0.37336 Alpha occ. eigenvalues -- -0.36805 -0.36229 -0.35752 -0.34677 -0.34244 Alpha occ. eigenvalues -- -0.33818 -0.30191 -0.28237 -0.27584 -0.25909 Alpha occ. eigenvalues -- -0.25567 -0.25018 -0.24926 -0.23145 Alpha virt. eigenvalues -- -0.13439 -0.04325 -0.01870 -0.00773 -0.00270 Alpha virt. eigenvalues -- 0.03135 0.04148 0.04493 0.05077 0.05714 Alpha virt. eigenvalues -- 0.06473 0.07269 0.07539 0.08620 0.08807 Alpha virt. eigenvalues -- 0.09209 0.09631 0.09788 0.10451 0.10970 Alpha virt. eigenvalues -- 0.11364 0.11755 0.12143 0.12304 0.12932 Alpha virt. eigenvalues -- 0.13494 0.13974 0.14386 0.14572 0.15299 Alpha virt. eigenvalues -- 0.16133 0.16622 0.17236 0.17823 0.18306 Alpha virt. eigenvalues -- 0.18854 0.19553 0.19777 0.19977 0.20385 Alpha virt. eigenvalues -- 0.21249 0.21310 0.21611 0.21920 0.22641 Alpha virt. eigenvalues -- 0.23006 0.23086 0.23791 0.24290 0.24684 Alpha virt. eigenvalues -- 0.24991 0.25447 0.25786 0.27012 0.27286 Alpha virt. eigenvalues -- 0.27713 0.27983 0.28626 0.29084 0.29726 Alpha virt. eigenvalues -- 0.30182 0.30862 0.31100 0.32030 0.32166 Alpha virt. eigenvalues -- 0.32504 0.33460 0.33475 0.33599 0.34063 Alpha virt. eigenvalues -- 0.34639 0.35225 0.35312 0.35706 0.36252 Alpha virt. eigenvalues -- 0.36805 0.37194 0.37351 0.37609 0.38143 Alpha virt. eigenvalues -- 0.38614 0.38770 0.39271 0.39478 0.39819 Alpha virt. eigenvalues -- 0.40249 0.40697 0.41023 0.41237 0.41697 Alpha virt. eigenvalues -- 0.42326 0.42404 0.42808 0.42945 0.43375 Alpha virt. eigenvalues -- 0.43588 0.44133 0.44224 0.44515 0.45032 Alpha virt. eigenvalues -- 0.45494 0.45848 0.46142 0.46408 0.46850 Alpha virt. eigenvalues -- 0.46939 0.47672 0.48449 0.48576 0.48942 Alpha virt. eigenvalues -- 0.49644 0.49870 0.50100 0.50374 0.50843 Alpha virt. eigenvalues -- 0.51508 0.52125 0.52322 0.53251 0.53703 Alpha virt. eigenvalues -- 0.54137 0.55032 0.55798 0.57158 0.57932 Alpha virt. eigenvalues -- 0.58279 0.59094 0.59323 0.59869 0.60531 Alpha virt. eigenvalues -- 0.60756 0.61225 0.61516 0.62133 0.63018 Alpha virt. eigenvalues -- 0.63228 0.63875 0.64556 0.65481 0.66094 Alpha virt. eigenvalues -- 0.66543 0.66785 0.67092 0.67576 0.68061 Alpha virt. eigenvalues -- 0.68095 0.68781 0.69509 0.70632 0.71296 Alpha virt. eigenvalues -- 0.71786 0.72189 0.72340 0.73561 0.74102 Alpha virt. eigenvalues -- 0.74665 0.75368 0.76063 0.76528 0.76687 Alpha virt. eigenvalues -- 0.77555 0.78477 0.78792 0.79102 0.79835 Alpha virt. eigenvalues -- 0.80376 0.81185 0.81778 0.82087 0.82976 Alpha virt. eigenvalues -- 0.83574 0.84235 0.84984 0.85279 0.86273 Alpha virt. eigenvalues -- 0.86539 0.87590 0.88125 0.88871 0.89252 Alpha virt. eigenvalues -- 0.90174 0.90985 0.91359 0.91861 0.92407 Alpha virt. eigenvalues -- 0.92999 0.93521 0.94170 0.94546 0.94863 Alpha virt. eigenvalues -- 0.95552 0.96312 0.96446 0.97269 0.97449 Alpha virt. eigenvalues -- 0.98120 0.98493 0.98980 0.99747 1.00393 Alpha virt. eigenvalues -- 1.00739 1.01600 1.01910 1.02279 1.03215 Alpha virt. eigenvalues -- 1.04130 1.04552 1.04941 1.05291 1.06424 Alpha virt. eigenvalues -- 1.06566 1.07129 1.07757 1.08157 1.08966 Alpha virt. eigenvalues -- 1.10274 1.10361 1.11350 1.11619 1.13397 Alpha virt. eigenvalues -- 1.13755 1.14509 1.14715 1.15567 1.16042 Alpha virt. eigenvalues -- 1.17118 1.17659 1.18209 1.18685 1.19378 Alpha virt. eigenvalues -- 1.19948 1.20285 1.21203 1.21609 1.21970 Alpha virt. eigenvalues -- 1.22706 1.23810 1.24054 1.24465 1.25007 Alpha virt. eigenvalues -- 1.26239 1.26720 1.26799 1.28306 1.29325 Alpha virt. eigenvalues -- 1.29939 1.30224 1.30691 1.31710 1.31919 Alpha virt. eigenvalues -- 1.32079 1.32493 1.33058 1.34060 1.34422 Alpha virt. eigenvalues -- 1.34824 1.35578 1.35802 1.36652 1.37585 Alpha virt. eigenvalues -- 1.37754 1.37872 1.38702 1.38877 1.39187 Alpha virt. eigenvalues -- 1.39627 1.40573 1.41134 1.41997 1.42587 Alpha virt. eigenvalues -- 1.43195 1.43490 1.44801 1.45495 1.45644 Alpha virt. eigenvalues -- 1.46251 1.47347 1.47651 1.48305 1.49157 Alpha virt. eigenvalues -- 1.49396 1.50354 1.50495 1.51091 1.51866 Alpha virt. eigenvalues -- 1.52629 1.53142 1.53554 1.54237 1.54933 Alpha virt. eigenvalues -- 1.55581 1.56233 1.57310 1.57596 1.58526 Alpha virt. eigenvalues -- 1.58891 1.59518 1.59677 1.61708 1.62305 Alpha virt. eigenvalues -- 1.62862 1.64027 1.64445 1.65192 1.65645 Alpha virt. eigenvalues -- 1.66473 1.66895 1.67298 1.68154 1.68646 Alpha virt. eigenvalues -- 1.69845 1.71375 1.72863 1.73065 1.73450 Alpha virt. eigenvalues -- 1.75144 1.76013 1.76503 1.77889 1.78441 Alpha virt. eigenvalues -- 1.79738 1.81186 1.81442 1.82279 1.83490 Alpha virt. eigenvalues -- 1.83771 1.84375 1.85030 1.85864 1.86805 Alpha virt. eigenvalues -- 1.87827 1.88118 1.89569 1.89696 1.90212 Alpha virt. eigenvalues -- 1.90765 1.91435 1.92564 1.93920 1.94541 Alpha virt. eigenvalues -- 1.96014 1.97109 1.97494 1.97684 1.99593 Alpha virt. eigenvalues -- 1.99914 2.00383 2.02779 2.03367 2.03951 Alpha virt. eigenvalues -- 2.04363 2.05231 2.06520 2.07270 2.07619 Alpha virt. eigenvalues -- 2.09663 2.10867 2.12089 2.12659 2.13637 Alpha virt. eigenvalues -- 2.14104 2.14971 2.16135 2.16502 2.16814 Alpha virt. eigenvalues -- 2.17389 2.18013 2.18608 2.18696 2.19331 Alpha virt. eigenvalues -- 2.20204 2.21257 2.21733 2.23380 2.24122 Alpha virt. eigenvalues -- 2.25058 2.25994 2.26255 2.27513 2.28158 Alpha virt. eigenvalues -- 2.28947 2.30447 2.30474 2.31905 2.32971 Alpha virt. eigenvalues -- 2.33899 2.34257 2.34862 2.36839 2.37041 Alpha virt. eigenvalues -- 2.37646 2.38947 2.40435 2.41171 2.41773 Alpha virt. eigenvalues -- 2.43111 2.45239 2.46185 2.48242 2.49265 Alpha virt. eigenvalues -- 2.50035 2.50789 2.52467 2.53706 2.54408 Alpha virt. eigenvalues -- 2.55002 2.56504 2.57672 2.58471 2.59207 Alpha virt. eigenvalues -- 2.60321 2.62117 2.63400 2.64334 2.64971 Alpha virt. eigenvalues -- 2.65473 2.66504 2.66621 2.67626 2.68522 Alpha virt. eigenvalues -- 2.68868 2.70373 2.70690 2.71455 2.71933 Alpha virt. eigenvalues -- 2.72595 2.73640 2.74153 2.74654 2.75130 Alpha virt. eigenvalues -- 2.76001 2.76258 2.76457 2.76673 2.78035 Alpha virt. eigenvalues -- 2.78373 2.78796 2.80295 2.80426 2.81541 Alpha virt. eigenvalues -- 2.82415 2.83090 2.83307 2.83828 2.84484 Alpha virt. eigenvalues -- 2.85368 2.85751 2.85971 2.86319 2.86613 Alpha virt. eigenvalues -- 2.87869 2.88347 2.89558 2.90161 2.90763 Alpha virt. eigenvalues -- 2.91700 2.92064 2.92337 2.92979 2.93577 Alpha virt. eigenvalues -- 2.95509 2.95825 2.96245 2.96650 2.97593 Alpha virt. eigenvalues -- 2.97885 2.98464 2.99117 2.99766 3.00727 Alpha virt. eigenvalues -- 3.00930 3.01729 3.02169 3.02500 3.02886 Alpha virt. eigenvalues -- 3.03260 3.03492 3.03815 3.04579 3.05272 Alpha virt. eigenvalues -- 3.05846 3.06552 3.07104 3.07229 3.07692 Alpha virt. eigenvalues -- 3.07925 3.09476 3.10072 3.10248 3.11402 Alpha virt. eigenvalues -- 3.12303 3.12782 3.13226 3.13445 3.13834 Alpha virt. eigenvalues -- 3.14341 3.15066 3.15780 3.16273 3.16666 Alpha virt. eigenvalues -- 3.17610 3.17861 3.17970 3.19439 3.20374 Alpha virt. eigenvalues -- 3.20773 3.21211 3.21547 3.22147 3.22423 Alpha virt. eigenvalues -- 3.23774 3.24178 3.25022 3.25365 3.26895 Alpha virt. eigenvalues -- 3.26916 3.27346 3.27659 3.28153 3.28571 Alpha virt. eigenvalues -- 3.29239 3.30194 3.30297 3.30880 3.31478 Alpha virt. eigenvalues -- 3.32413 3.33675 3.33823 3.34384 3.34858 Alpha virt. eigenvalues -- 3.35416 3.36281 3.36878 3.37364 3.38335 Alpha virt. eigenvalues -- 3.38873 3.39879 3.39990 3.40132 3.41623 Alpha virt. eigenvalues -- 3.42375 3.42821 3.44252 3.44453 3.44973 Alpha virt. eigenvalues -- 3.45060 3.45708 3.45914 3.46514 3.47298 Alpha virt. eigenvalues -- 3.48416 3.48934 3.49787 3.49962 3.50108 Alpha virt. eigenvalues -- 3.51081 3.51526 3.51844 3.52671 3.52967 Alpha virt. eigenvalues -- 3.54030 3.54813 3.55301 3.55784 3.57314 Alpha virt. eigenvalues -- 3.58090 3.58984 3.59374 3.59934 3.60761 Alpha virt. eigenvalues -- 3.61695 3.62060 3.62677 3.63169 3.64767 Alpha virt. eigenvalues -- 3.64928 3.65892 3.66919 3.67577 3.67810 Alpha virt. eigenvalues -- 3.69426 3.69507 3.70229 3.70793 3.71743 Alpha virt. eigenvalues -- 3.72357 3.73202 3.73671 3.74463 3.75290 Alpha virt. eigenvalues -- 3.76066 3.76523 3.77358 3.77519 3.78617 Alpha virt. eigenvalues -- 3.79138 3.79959 3.80187 3.80680 3.80931 Alpha virt. eigenvalues -- 3.81294 3.82778 3.83252 3.84437 3.84949 Alpha virt. eigenvalues -- 3.85476 3.85973 3.86341 3.87195 3.87592 Alpha virt. eigenvalues -- 3.87690 3.88441 3.88894 3.89319 3.90686 Alpha virt. eigenvalues -- 3.91455 3.91717 3.92002 3.93214 3.94598 Alpha virt. eigenvalues -- 3.94909 3.96288 3.96343 3.97428 3.97768 Alpha virt. eigenvalues -- 3.98456 3.98991 3.99917 4.01249 4.02366 Alpha virt. eigenvalues -- 4.02845 4.03475 4.04012 4.05062 4.05482 Alpha virt. eigenvalues -- 4.06218 4.06765 4.07558 4.08603 4.09296 Alpha virt. eigenvalues -- 4.09631 4.09930 4.10496 4.11730 4.12210 Alpha virt. eigenvalues -- 4.12751 4.13747 4.15003 4.15336 4.15942 Alpha virt. eigenvalues -- 4.16910 4.17146 4.18752 4.19745 4.20053 Alpha virt. eigenvalues -- 4.20554 4.20959 4.21424 4.22517 4.23042 Alpha virt. eigenvalues -- 4.23334 4.23737 4.24611 4.24908 4.25077 Alpha virt. eigenvalues -- 4.26035 4.27289 4.27528 4.27718 4.28699 Alpha virt. eigenvalues -- 4.29466 4.29737 4.31050 4.31329 4.32835 Alpha virt. eigenvalues -- 4.33376 4.34047 4.35034 4.35630 4.37153 Alpha virt. eigenvalues -- 4.37933 4.38188 4.38642 4.40651 4.41503 Alpha virt. eigenvalues -- 4.43206 4.43709 4.44486 4.45299 4.47400 Alpha virt. eigenvalues -- 4.48805 4.49618 4.49816 4.50678 4.51304 Alpha virt. eigenvalues -- 4.52160 4.52427 4.53097 4.53839 4.55230 Alpha virt. eigenvalues -- 4.56401 4.57324 4.59491 4.60399 4.61727 Alpha virt. eigenvalues -- 4.61827 4.63818 4.64626 4.65525 4.66434 Alpha virt. eigenvalues -- 4.68122 4.68456 4.68719 4.70517 4.70866 Alpha virt. eigenvalues -- 4.71261 4.71445 4.72327 4.72939 4.73279 Alpha virt. eigenvalues -- 4.74490 4.75913 4.76588 4.77233 4.78656 Alpha virt. eigenvalues -- 4.80341 4.80884 4.81490 4.82703 4.85762 Alpha virt. eigenvalues -- 4.86514 4.88245 4.88782 4.90397 4.90772 Alpha virt. eigenvalues -- 4.91293 4.93366 4.94080 4.95641 4.95888 Alpha virt. eigenvalues -- 4.96473 4.97290 4.97733 4.99678 5.00115 Alpha virt. eigenvalues -- 5.01709 5.02296 5.03067 5.04656 5.05023 Alpha virt. eigenvalues -- 5.07536 5.10737 5.11590 5.12442 5.12781 Alpha virt. eigenvalues -- 5.14157 5.14547 5.16791 5.17410 5.18419 Alpha virt. eigenvalues -- 5.19538 5.20421 5.22375 5.23042 5.24882 Alpha virt. eigenvalues -- 5.25677 5.26355 5.27219 5.29426 5.30235 Alpha virt. eigenvalues -- 5.30589 5.31643 5.32276 5.33792 5.34822 Alpha virt. eigenvalues -- 5.35435 5.36554 5.37972 5.38189 5.40381 Alpha virt. eigenvalues -- 5.42237 5.42913 5.44738 5.45556 5.47849 Alpha virt. eigenvalues -- 5.50370 5.51766 5.52658 5.53243 5.54481 Alpha virt. eigenvalues -- 5.54896 5.55921 5.57839 5.59180 5.60742 Alpha virt. eigenvalues -- 5.61572 5.63821 5.64396 5.66769 5.68471 Alpha virt. eigenvalues -- 5.69428 5.70588 5.73287 5.75479 5.76207 Alpha virt. eigenvalues -- 5.79051 5.81401 5.84595 5.87157 5.89031 Alpha virt. eigenvalues -- 5.93335 5.94102 5.97871 6.01508 6.05713 Alpha virt. eigenvalues -- 6.05890 6.09524 6.10351 6.20596 6.22714 Alpha virt. eigenvalues -- 6.25546 6.31545 6.33674 6.41762 6.43246 Alpha virt. eigenvalues -- 6.49486 6.58467 6.66545 6.68927 6.78718 Alpha virt. eigenvalues -- 6.81963 6.84482 6.85788 6.88791 6.90647 Alpha virt. eigenvalues -- 6.91164 6.93187 7.12140 7.16468 7.28251 Alpha virt. eigenvalues -- 7.28514 7.41926 7.47175 7.48910 7.57695 Alpha virt. eigenvalues -- 8.13168 8.13253 8.16947 8.19529 8.27272 Alpha virt. eigenvalues -- 10.78284 10.82162 10.97265 22.64611 22.80065 Alpha virt. eigenvalues -- 23.00445 23.06207 23.11424 23.13619 23.14995 Alpha virt. eigenvalues -- 23.20527 23.22499 23.25736 23.27975 23.30583 Alpha virt. eigenvalues -- 23.35100 23.41157 23.49917 23.55525 24.02179 Alpha virt. eigenvalues -- 24.05882 24.82880 44.24760 44.31355 44.43643 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341967 0.028216 0.255934 -0.272444 0.143857 0.301626 2 C 0.028216 6.407071 -0.437335 0.343066 -0.291996 0.156873 3 C 0.255934 -0.437335 5.866656 -0.027518 0.300134 -0.278103 4 C -0.272444 0.343066 -0.027518 5.515444 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0.000047 -0.000129 0.000012 0.000004 2 C 0.002110 -0.001917 -0.000991 0.000082 -0.000148 -0.000189 3 C -0.001718 0.003354 0.000385 0.000048 -0.000125 0.000197 4 C 0.000373 0.000252 -0.000336 0.001437 -0.000047 0.000005 5 C -0.000105 -0.000008 0.000078 -0.000181 0.000004 -0.000000 6 C 0.000060 -0.000004 -0.000020 0.000048 -0.000001 -0.000000 7 C -0.001186 -0.001763 0.000287 0.000134 -0.000049 -0.000598 8 O 0.000051 0.000103 -0.000000 0.000002 -0.000000 -0.000020 9 C -0.000030 -0.000025 -0.000001 0.000010 -0.000040 0.000096 10 C 0.001332 -0.002399 0.000133 0.000053 0.000364 -0.000597 11 C 0.009610 -0.025444 -0.003186 0.000536 -0.001898 -0.000767 12 C -0.003990 -0.092538 -0.035670 -0.004910 0.015785 -0.001694 13 O 0.003388 -0.001299 0.000567 -0.000651 -0.000030 -0.000029 14 H -0.000000 0.000003 0.000000 -0.000000 0.000000 0.000001 15 H 0.000557 -0.000013 -0.000219 0.000151 -0.000007 -0.000000 16 H -0.000003 0.000000 0.000000 -0.000002 0.000000 0.000000 17 H 0.000236 0.000320 -0.000009 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-0.002585 34 H -0.000420 0.000439 0.000784 -0.000837 -0.000054 0.000075 35 Cl -0.039687 0.002286 0.030066 0.010235 0.000802 0.000048 36 H 0.000090 0.001011 -0.000023 0.000003 0.000026 0.000288 37 O 0.001768 0.013164 -0.050169 -0.000134 -0.081370 -0.000071 38 C -0.000297 -0.005774 0.001847 0.000022 -0.007320 -0.000085 39 H 0.000107 0.000501 -0.001078 0.000000 -0.000914 0.000002 40 H -0.000422 -0.002514 0.002695 -0.000003 0.004495 -0.000028 41 H -0.000051 -0.001420 0.001352 -0.000001 0.003572 0.000004 31 32 33 34 35 36 1 C -0.000004 0.000000 0.000000 0.001207 -0.000535 0.005253 2 C 0.000076 -0.000004 0.000001 0.009216 0.000839 -0.073898 3 C 0.000065 0.000000 -0.000003 -0.027970 -0.005805 0.005601 4 C 0.000030 -0.000003 -0.000000 -0.014121 -0.005806 0.000451 5 C -0.000004 0.000001 0.000000 0.004132 -0.005727 -0.000374 6 C 0.000001 -0.000000 -0.000000 -0.000826 0.000617 0.000675 7 C -0.000041 0.000000 0.000002 -0.004740 0.001032 0.389265 8 O 0.000000 -0.000000 0.000000 -0.000004 -0.000000 -0.026360 9 C -0.000002 0.000000 0.000000 -0.000025 0.000002 0.001198 10 C 0.000077 -0.000003 -0.000007 0.000030 0.000001 0.007028 11 C -0.000375 0.000022 0.000139 -0.001087 0.000033 -0.017646 12 C -0.001421 -0.000594 -0.000666 0.003124 -0.014793 0.001057 13 O 0.000088 -0.000000 -0.000001 0.317443 -0.054137 0.006553 14 H -0.000000 0.000000 0.000000 0.000041 -0.000002 0.001449 15 H 0.000017 -0.000004 -0.000000 0.000006 0.040832 0.000080 16 H -0.000000 0.000000 0.000000 -0.000014 -0.000179 0.000000 17 H -0.000010 0.000000 0.000002 0.000000 0.000000 -0.000338 18 H 0.000015 -0.000001 -0.000001 0.000003 -0.000001 0.000505 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.001432 20 H -0.000036 -0.000000 0.000021 -0.000188 -0.000002 -0.009157 21 H 0.000000 -0.000000 -0.000000 -0.000008 0.000002 0.000012 22 H 0.000002 -0.000000 -0.000001 0.000001 -0.000000 0.003999 23 H 0.000448 -0.000066 0.000001 -0.000196 -0.000792 0.000597 24 C -0.117392 0.013008 0.007516 0.000103 0.024622 -0.000368 25 C 0.073201 -0.032649 0.000057 -0.000420 -0.039687 0.000090 26 C 0.131059 -0.005971 -0.023418 0.000439 0.002286 0.001011 27 C 0.278044 0.437487 0.003144 0.000784 0.030066 -0.000023 28 H 0.013458 -0.006822 0.000024 -0.000837 0.010235 0.000003 29 C 0.188751 0.016228 0.431430 -0.000054 0.000802 0.000026 30 H 0.000850 0.000057 -0.002585 0.000075 0.000048 0.000288 31 C 4.896135 -0.068581 -0.037581 -0.000166 -0.006085 0.000011 32 H -0.068581 0.484304 -0.000016 0.000016 0.000857 -0.000000 33 H -0.037581 -0.000016 0.469729 -0.000001 0.000010 -0.000001 34 H -0.000166 0.000016 -0.000001 0.392826 0.088820 0.000233 35 Cl -0.006085 0.000857 0.000010 0.088820 17.755798 0.000013 36 H 0.000011 -0.000000 -0.000001 0.000233 0.000013 0.592051 37 O 0.404775 0.010456 -0.007681 -0.000000 -0.000011 0.000000 38 C -0.055841 -0.000439 0.003542 -0.000000 -0.000013 0.000000 39 H 0.003158 -0.000213 -0.000497 -0.000000 0.000000 0.000000 40 H -0.008357 0.000162 0.001517 0.000000 0.000000 0.000000 41 H -0.007240 0.000123 0.000985 -0.000000 -0.000000 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 0.000000 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 8 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 9 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000000 -0.000000 -0.000001 0.000002 12 C 0.000086 0.000079 -0.000001 0.000008 -0.000008 13 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 0.000000 0.000000 -0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 0.000000 -0.000000 0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.001973 0.000814 -0.000075 0.000387 0.000122 25 C 0.001768 -0.000297 0.000107 -0.000422 -0.000051 26 C 0.013164 -0.005774 0.000501 -0.002514 -0.001420 27 C -0.050169 0.001847 -0.001078 0.002695 0.001352 28 H -0.000134 0.000022 0.000000 -0.000003 -0.000001 29 C -0.081370 -0.007320 -0.000914 0.004495 0.003572 30 H -0.000071 -0.000085 0.000002 -0.000028 0.000004 31 C 0.404775 -0.055841 0.003158 -0.008357 -0.007240 32 H 0.010456 -0.000439 -0.000213 0.000162 0.000123 33 H -0.007681 0.003542 -0.000497 0.001517 0.000985 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000011 -0.000013 0.000000 0.000000 -0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.811173 0.230370 -0.027172 -0.036455 -0.036187 38 C 0.230370 4.764167 0.404162 0.408998 0.409970 39 H -0.027172 0.404162 0.517003 -0.018819 -0.018496 40 H -0.036455 0.408998 -0.018819 0.540044 -0.031746 41 H -0.036187 0.409970 -0.018496 -0.031746 0.537759 Mulliken charges: 1 1 C -0.184256 2 C -0.046691 3 C 0.164260 4 C -0.184996 5 C -0.139050 6 C -0.182427 7 C 0.211169 8 O -0.367425 9 C 0.026745 10 C -0.180764 11 C 0.025350 12 C 0.097331 13 O -0.388320 14 H 0.147254 15 H 0.108228 16 H 0.148450 17 H 0.109430 18 H 0.103155 19 H 0.098827 20 H 0.084826 21 H 0.144715 22 H 0.089196 23 H 0.177504 24 C 0.001096 25 C -0.061651 26 C -0.147972 27 C -0.188718 28 H 0.143099 29 C -0.148712 30 H 0.160660 31 C 0.312877 32 H 0.152646 33 H 0.154341 34 H 0.232158 35 Cl -0.823342 36 H 0.112148 37 O -0.230565 38 C -0.154204 39 H 0.142331 40 H 0.140037 41 H 0.141261 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037002 2 C -0.046691 3 C 0.164260 4 C -0.076768 5 C 0.009400 6 C -0.037713 7 C 0.323317 8 O -0.367425 9 C 0.214769 10 C 0.031821 11 C 0.110175 12 C 0.274835 13 O -0.156162 24 C 0.001096 25 C 0.081448 26 C 0.012688 27 C -0.036072 29 C 0.005629 31 C 0.312877 35 Cl -0.823342 37 O -0.230565 38 C 0.269425 Electronic spatial extent (au): = 8758.4116 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.1038 Y= 16.6484 Z= 3.4926 Tot= 18.8425 Quadrupole moment (field-independent basis, Debye-Ang): XX= -93.1677 YY= -176.1182 ZZ= -136.0648 XY= -14.4132 XZ= 11.8366 YZ= -14.0319 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 41.9492 YY= -41.0013 ZZ= -0.9479 XY= -14.4132 XZ= 11.8366 YZ= -14.0319 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -367.2255 YYY= 410.3160 ZZZ= 29.1359 XYY= 44.7144 XXY= 82.5618 XXZ= -0.1913 XZZ= -25.8876 YZZ= 70.4502 YYZ= 55.5080 XYZ= 19.6453 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5965.5690 YYYY= -3958.7664 ZZZZ= -603.5476 XXXY= -169.6216 XXXZ= 406.6174 YYYX= -188.2319 YYYZ= -145.7916 ZZZX= -30.1982 ZZZY= -8.4488 XXYY= -1846.9612 XXZZ= -1391.7738 YYZZ= -672.0165 XXYZ= -39.2777 YYXZ= 5.7419 ZZXY= -1.7720 N-N= 1.901245368475D+03 E-N=-7.048008174998D+03 KE= 1.378343170995D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 591.412 31.397 366.805 27.125 -33.306 285.581 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53964 LenP2D= 109352. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020535 0.000024210 -0.000008654 2 6 -0.000008259 -0.000002525 -0.000017057 3 6 0.000004825 -0.000009354 0.000007074 4 6 0.000013509 0.000016998 0.000027815 5 6 0.000002710 0.000039686 0.000032944 6 6 -0.000013472 0.000050645 0.000013524 7 6 -0.000015223 -0.000004613 -0.000043882 8 8 -0.000136001 0.000061115 -0.000042211 9 6 0.000070075 -0.000010851 -0.000036246 10 6 0.000043135 -0.000051996 0.000021025 11 6 -0.000003896 0.000018660 0.000001634 12 6 -0.000008592 -0.000001720 -0.000007031 13 8 0.000013202 -0.000037262 0.000002572 14 1 -0.000028667 0.000030278 -0.000025157 15 1 0.000026392 0.000007402 0.000042647 16 1 0.000008646 0.000057345 0.000051828 17 1 0.000100496 -0.000059623 0.000060315 18 1 0.000053730 -0.000057149 -0.000046777 19 1 0.000030185 -0.000098000 -0.000050390 20 1 0.000004154 0.000026389 0.000040145 21 1 -0.000019103 0.000066640 0.000019119 22 1 0.000049270 -0.000032178 0.000102810 23 1 -0.000012220 -0.000013675 -0.000024144 24 6 -0.000013338 -0.000000549 -0.000010601 25 6 -0.000004538 -0.000013541 -0.000029845 26 6 -0.000007577 0.000017363 0.000006373 27 6 -0.000012995 -0.000015395 -0.000033590 28 1 -0.000009708 -0.000026223 -0.000043836 29 6 -0.000014997 0.000016046 0.000005435 30 1 -0.000013467 0.000027728 0.000023818 31 6 -0.000005442 0.000001268 -0.000015899 32 1 -0.000005515 -0.000025813 -0.000049128 33 1 -0.000009564 0.000029055 0.000019599 34 1 0.000016752 -0.000032379 0.000005913 35 17 0.000026872 -0.000044421 0.000023854 36 1 -0.000047441 -0.000032603 0.000001942 37 8 -0.000010602 0.000003695 -0.000024463 38 6 -0.000009264 0.000019877 -0.000006908 39 1 -0.000008748 0.000011131 -0.000012208 40 1 -0.000011171 0.000003869 0.000017740 41 1 -0.000013620 0.000040470 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136001 RMS 0.000034308 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 40 Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 5.19566 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.065170 -0.265725 0.354955 2 6 0 2.866254 -0.305698 -0.346544 3 6 0 2.207898 -1.534488 -0.492817 4 6 0 2.739101 -2.697837 0.058898 5 6 0 3.942830 -2.636351 0.750449 6 6 0 4.608040 -1.424262 0.902390 7 6 0 2.242195 0.909193 -0.982671 8 8 0 3.093711 2.045262 -0.852283 9 6 0 2.409164 3.131183 -0.225754 10 6 0 1.277399 2.493686 0.564682 11 6 0 0.853324 1.358931 -0.402319 12 6 0 0.075714 0.347973 0.313089 13 8 0 1.026743 -1.501542 -1.156954 14 1 0 4.570372 0.682431 0.464202 15 1 0 2.203565 -3.629661 -0.056156 16 1 0 4.358880 -3.541168 1.173068 17 1 0 0.456461 3.174731 0.773905 18 1 0 1.644413 2.080055 1.503662 19 1 0 3.119998 3.667221 0.400858 20 1 0 0.281791 1.798324 -1.215352 21 1 0 5.543482 -1.380227 1.442675 22 1 0 2.016214 3.815123 -0.984183 23 1 0 0.626313 -0.237591 1.039202 24 6 0 -1.292600 0.159310 0.285456 25 6 0 -1.867048 -0.801444 1.172583 26 6 0 -2.162720 0.861706 -0.595715 27 6 0 -3.209130 -1.028357 1.191385 28 1 0 -1.213720 -1.353187 1.832534 29 6 0 -3.508484 0.629598 -0.593579 30 1 0 -1.758504 1.587268 -1.284645 31 6 0 -4.049368 -0.320403 0.304345 32 1 0 -3.654958 -1.751319 1.857957 33 1 0 -4.148734 1.167391 -1.273224 34 1 0 0.480944 -2.328869 -1.002553 35 17 0 -0.749654 -3.824433 -0.659498 36 1 0 2.086085 0.703979 -2.044212 37 8 0 -5.334642 -0.613501 0.376942 38 6 0 -6.279098 0.032462 -0.497167 39 1 0 -7.243082 -0.388197 -0.235822 40 1 0 -6.280780 1.107090 -0.325291 41 1 0 -6.043534 -0.188656 -1.536496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389640 0.000000 3 C 2.403733 1.401696 0.000000 4 C 2.785907 2.429584 1.392820 0.000000 5 C 2.406501 2.791837 2.402041 1.389600 0.000000 6 C 1.391618 2.417610 2.778387 2.413795 1.390953 7 C 2.548120 1.506674 2.492530 3.787142 4.297295 8 O 2.782412 2.415475 3.705197 4.842828 5.020682 9 C 3.823423 3.469247 4.677640 5.845286 6.047276 10 C 3.928103 3.345346 4.267354 5.417038 5.784142 11 C 3.678168 2.612659 3.196081 4.497359 5.180366 12 C 4.036600 2.941006 2.956240 4.054035 4.904290 13 O 3.611807 2.338933 1.355467 2.416938 3.664634 14 H 1.079890 2.130193 3.378149 3.865751 3.389698 15 H 3.866607 3.401795 2.140197 1.080894 2.159240 16 H 3.388820 3.873683 3.380631 2.139221 1.081850 17 H 5.003502 4.379029 5.181588 6.341036 6.776724 18 H 3.561218 3.256989 4.167537 5.110180 5.300428 19 H 4.045185 4.050565 5.356151 6.385607 6.366653 20 H 4.586951 3.444007 3.916577 5.279919 6.077328 21 H 2.147243 3.394623 3.859539 3.393447 2.149211 22 H 4.758659 4.255622 5.375548 6.635452 6.952863 23 H 3.506383 2.634819 2.555472 3.387872 4.103256 24 C 5.375052 4.232225 3.965873 4.946638 5.953290 25 C 6.012214 4.995764 4.462745 5.104234 6.107352 26 C 6.400116 5.168704 4.985442 6.093169 7.164237 27 C 7.361838 6.308546 5.695340 6.281014 7.343745 28 H 5.588603 4.742553 4.140966 4.536371 5.422861 29 C 7.685151 6.447720 6.113137 7.108436 8.245902 30 H 6.327483 5.084460 5.109275 6.355760 7.381447 31 C 8.114880 6.946201 6.423617 7.196926 8.332938 32 H 8.004147 7.033907 6.320303 6.709433 7.728922 33 H 8.495469 7.227640 6.950967 8.009794 9.167175 34 H 4.352708 3.195821 1.968056 2.522318 3.892585 35 Cl 6.072565 5.055119 3.744162 3.735870 5.041716 36 H 3.257776 2.123720 2.726242 4.052388 4.734494 37 O 9.406268 8.238499 7.648176 8.344515 9.502784 38 C 10.383588 9.152842 8.630438 9.438837 10.637994 39 H 11.324336 10.110279 9.523710 10.250135 11.452142 40 H 10.458777 9.255520 8.891774 9.797107 10.940418 41 H 10.284426 8.989661 8.425358 9.272321 10.533223 6 7 8 9 10 6 C 0.000000 7 C 3.820431 0.000000 8 O 4.172489 1.425739 0.000000 9 C 5.182649 2.353305 1.428415 0.000000 10 C 5.153399 2.415729 2.346883 1.520554 0.000000 11 C 4.852455 1.570997 2.385969 2.364887 1.550032 12 C 4.902048 2.586040 3.653380 3.671730 2.472131 13 O 4.131895 2.705428 4.116430 4.923450 4.357603 14 H 2.152111 2.750503 2.402284 3.338151 3.759575 15 H 3.400602 4.632614 5.799217 6.766096 6.224034 16 H 2.148636 5.378966 6.075434 7.090724 6.803316 17 H 6.197003 3.377435 3.297768 2.194143 1.086985 18 H 4.628699 2.812493 2.766253 2.163469 1.089712 19 H 5.328133 3.208022 2.049831 1.088698 2.190706 20 H 5.795371 2.165151 2.845995 2.698432 2.154829 21 H 1.081156 4.692786 4.796059 5.741117 5.829025 22 H 6.142302 2.914704 2.076248 1.094256 2.165878 23 H 4.157049 2.830929 3.857096 4.015883 2.847623 24 C 6.140510 3.829523 4.908257 4.774560 3.483128 25 C 6.510581 4.945429 6.067367 5.975524 4.595103 26 C 7.301586 4.422134 5.394136 5.117570 3.980491 27 C 7.832522 6.180417 7.304075 7.132691 5.738160 28 H 5.896025 4.998709 6.108327 6.121390 4.755161 29 C 8.504953 5.770604 6.757219 6.435199 5.265081 30 H 7.374640 4.068975 4.892921 4.568848 3.668557 31 C 8.747964 6.538508 7.612998 7.342145 6.030035 32 H 8.324494 7.065685 8.203898 8.059420 6.634815 33 H 9.387813 6.402738 7.307588 6.925294 5.880466 34 H 4.634657 3.686115 5.097269 5.842398 5.132991 35 Cl 6.074965 5.609172 7.018685 7.651592 6.747310 36 H 4.424040 1.092407 2.057922 3.049999 3.265479 37 O 9.989512 7.847012 8.922843 8.622785 7.308142 38 C 11.072966 8.580024 9.593071 9.228306 8.017843 39 H 11.950651 9.602681 10.637248 10.273850 9.030209 40 H 11.246392 8.550579 9.436045 8.923115 7.735682 41 H 10.996859 8.376472 9.431212 9.175373 8.075021 11 12 13 14 15 11 C 0.000000 12 C 1.462369 0.000000 13 O 2.963419 2.546800 0.000000 14 H 3.876203 4.509617 4.467123 0.000000 15 H 5.179675 4.526110 2.669374 4.946380 0.000000 16 H 6.227498 5.848974 4.548870 4.287890 2.482782 17 H 2.199576 2.889269 5.091263 4.819932 7.073975 18 H 2.186003 2.622668 4.504246 3.405153 5.945296 19 H 3.333332 4.504750 5.790043 3.319122 7.368391 20 H 1.086618 2.117101 3.383412 4.738992 5.873667 21 H 5.736250 5.844581 5.212842 2.481715 4.296683 22 H 2.779164 4.179663 5.410714 4.293635 7.504741 23 H 2.162962 1.083183 2.565350 4.090558 3.897906 24 C 2.552865 1.381536 3.196612 5.888977 5.166834 25 C 3.814179 2.415411 3.780331 6.644099 5.106711 26 C 3.062868 2.469906 4.009065 6.818364 6.287125 27 C 4.974190 3.668226 4.866335 7.998515 6.133548 28 H 4.077110 2.620171 3.738813 6.282658 4.519660 29 C 4.426497 3.707807 5.042562 8.147981 7.145461 30 H 2.766276 2.730011 4.161088 6.628111 6.665097 31 C 5.230290 4.178888 5.412706 8.679352 7.083808 32 H 5.925125 4.550995 5.574083 8.690324 6.443159 33 H 5.080920 4.586261 5.824283 8.903743 8.052618 34 H 3.754839 3.010085 1.003098 5.286087 2.356937 35 Cl 5.431661 4.363042 2.966289 7.062379 3.020507 36 H 2.155104 3.118525 2.602643 3.530479 4.769339 37 O 6.541304 5.495494 6.603686 9.989812 8.130766 38 C 7.255341 6.414024 7.494251 10.911356 9.249930 39 H 8.284442 7.376180 8.395119 11.882507 9.988920 40 H 7.138963 6.433412 7.803621 10.888118 9.720769 41 H 7.158773 6.415148 7.201148 10.835893 9.057956 16 17 18 19 20 16 H 0.000000 17 H 7.777628 0.000000 18 H 6.251062 1.772594 0.000000 19 H 7.354726 2.734253 2.431589 0.000000 20 H 7.130034 2.425314 3.054366 3.763022 0.000000 21 H 2.479039 6.860953 5.213445 5.695207 6.697289 22 H 8.016036 2.435940 3.055826 1.777232 2.670045 23 H 4.986341 3.426832 2.573662 4.676912 3.057231 24 C 6.813268 3.520023 3.714746 5.638243 2.723509 25 C 6.802078 4.622510 4.554449 6.740560 4.132618 26 C 8.065058 3.753139 4.515088 6.063925 2.690137 27 C 7.974292 5.592565 5.772055 7.920305 5.095982 28 H 6.022958 4.940874 4.479311 6.784932 4.632298 29 C 9.078092 4.905966 5.749312 7.358861 4.014811 30 H 8.352460 3.415221 4.426888 5.564791 2.052352 31 C 9.045808 5.721795 6.294418 8.204284 5.055435 32 H 8.239795 6.507296 6.548914 8.796802 6.127249 33 H 10.026682 5.424755 6.488806 7.866776 4.475598 34 H 4.608838 5.783252 5.203209 6.699795 4.137470 35 Cl 5.434672 7.245526 6.728581 8.498437 5.743539 36 H 5.791179 4.086817 3.830936 3.978461 2.267173 37 O 10.157235 6.931461 7.565180 9.476607 6.316377 38 C 11.345796 7.540373 8.424843 10.117358 6.832227 39 H 12.105029 8.543826 9.386461 11.146533 7.897093 40 H 11.706995 7.132585 8.191483 9.770168 6.658629 41 H 11.260164 7.674650 8.572872 10.128743 6.637842 21 22 23 24 25 21 H 0.000000 22 H 6.732230 0.000000 23 H 5.064282 4.738186 0.000000 24 C 7.102207 5.091680 2.099498 0.000000 25 C 7.438003 6.406563 2.559798 1.428297 0.000000 26 C 8.280510 5.131966 3.414691 1.423703 2.445479 27 C 8.763285 7.449604 3.919067 2.429885 1.361259 28 H 6.768493 6.714000 2.293392 2.165022 1.080182 29 C 9.493356 6.389243 4.529298 2.429818 2.803840 30 H 8.340461 4.393416 3.797069 2.172867 3.428658 31 C 9.718117 7.453467 4.733801 2.798259 2.397449 32 H 9.215284 8.439504 4.614218 3.421110 2.137434 33 H 10.382943 6.715699 5.488384 3.406348 3.881285 34 H 5.701609 6.332931 2.926318 3.315940 3.546450 35 Cl 7.070844 8.131313 4.200512 4.130125 3.707229 36 H 5.334406 3.287516 3.539058 4.139991 5.314256 37 O 10.957063 8.689099 6.009399 4.116273 3.562664 38 C 12.063667 9.130055 7.079411 5.049134 4.790579 39 H 12.934361 10.196201 7.973440 5.998311 5.572802 40 H 12.211699 8.752581 7.167840 5.114023 5.036582 41 H 12.023071 9.016364 7.150068 5.100192 5.015740 26 27 28 29 30 26 C 0.000000 27 C 2.803754 0.000000 28 H 3.420927 2.120907 0.000000 29 C 1.365635 2.454490 3.883735 0.000000 30 H 1.079100 3.882851 4.319707 2.111193 0.000000 31 C 2.401443 1.412104 3.382737 1.414682 3.378189 32 H 3.882676 1.079702 2.473620 3.420562 4.961719 33 H 2.120545 3.431976 4.961184 1.077524 2.426856 34 H 4.163441 4.485681 3.444062 4.983505 4.520047 35 Cl 4.894969 4.158465 3.540147 5.239645 5.540315 36 H 4.491699 6.442776 5.490883 5.780058 4.017213 37 O 3.630893 2.313703 4.432593 2.412894 4.515863 38 C 4.200229 3.660771 5.745049 2.835872 4.844928 39 H 5.244221 4.326603 6.446899 3.887303 5.923099 40 H 4.134217 4.036764 6.031937 2.825880 4.647786 41 H 4.129048 4.022471 6.002799 2.825793 4.645301 31 32 33 34 35 31 C 0.000000 32 H 2.148672 0.000000 33 H 2.170743 4.308941 0.000000 34 H 5.125002 5.061795 5.807840 0.000000 35 Cl 4.908700 4.367627 6.070313 1.966919 0.000000 36 H 6.648974 7.363082 6.299376 3.586041 5.519543 37 O 1.320267 2.511846 2.702036 6.218242 5.692662 38 C 2.395544 3.951530 2.535504 7.178403 6.743644 39 H 3.239782 4.372259 3.615391 8.000916 7.358792 40 H 2.722751 4.453315 2.334059 7.614814 7.417881 41 H 2.717121 4.435033 2.344875 6.887265 6.481756 36 37 38 39 40 36 H 0.000000 37 O 7.916118 0.000000 38 C 8.533497 1.439907 0.000000 39 H 9.565379 2.017024 1.083753 0.000000 40 H 8.551117 2.085363 1.088287 1.780425 0.000000 41 H 8.194222 2.084290 1.088388 1.780586 1.789486 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3897353 0.1590161 0.1219071 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1901.1715770963 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1901.0803588709 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53962 LenP2D= 109353. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.01D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000330 -0.001092 -0.001952 Rot= 1.000000 0.000515 0.000051 -0.000100 Ang= 0.06 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 27054027. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 2999. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2678 2112. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 2999. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3002 2951. Error on total polarization charges = 0.01952 SCF Done: E(RB3LYP) = -1383.68707411 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.60318484D+02 **** Warning!!: The smallest alpha delta epsilon is 0.96932711D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41717 -19.20747 -19.15018 -19.14169 -10.29389 Alpha occ. eigenvalues -- -10.25760 -10.24696 -10.24167 -10.23708 -10.22796 Alpha occ. eigenvalues -- -10.22581 -10.22148 -10.21991 -10.21356 -10.21056 Alpha occ. eigenvalues -- -10.20457 -10.19576 -10.18314 -10.17849 -10.17736 Alpha occ. eigenvalues -- -10.17323 -10.17129 -9.34995 -7.10628 -7.10556 Alpha occ. eigenvalues -- -7.10551 -1.12004 -1.05896 -1.05376 -0.90556 Alpha occ. eigenvalues -- -0.86185 -0.85163 -0.80303 -0.79709 -0.78797 Alpha occ. eigenvalues -- -0.75383 -0.74394 -0.72971 -0.70926 -0.69044 Alpha occ. eigenvalues -- -0.65733 -0.63888 -0.62920 -0.61116 -0.60804 Alpha occ. eigenvalues -- -0.57802 -0.57050 -0.54638 -0.54537 -0.52802 Alpha occ. eigenvalues -- -0.51142 -0.50373 -0.49788 -0.49101 -0.47922 Alpha occ. eigenvalues -- -0.47499 -0.46697 -0.45492 -0.44457 -0.44377 Alpha occ. eigenvalues -- -0.43570 -0.43257 -0.42498 -0.42095 -0.41494 Alpha occ. eigenvalues -- -0.40277 -0.39520 -0.38758 -0.37897 -0.37343 Alpha occ. eigenvalues -- -0.36807 -0.36229 -0.35756 -0.34676 -0.34244 Alpha occ. eigenvalues -- -0.33828 -0.30199 -0.28238 -0.27582 -0.25908 Alpha occ. eigenvalues -- -0.25564 -0.25016 -0.24925 -0.23144 Alpha virt. eigenvalues -- -0.13450 -0.04330 -0.01871 -0.00775 -0.00275 Alpha virt. eigenvalues -- 0.03142 0.04147 0.04493 0.05072 0.05707 Alpha virt. eigenvalues -- 0.06478 0.07271 0.07543 0.08618 0.08795 Alpha virt. eigenvalues -- 0.09209 0.09630 0.09789 0.10450 0.10969 Alpha virt. eigenvalues -- 0.11357 0.11747 0.12147 0.12302 0.12938 Alpha virt. eigenvalues -- 0.13486 0.13984 0.14385 0.14590 0.15303 Alpha virt. eigenvalues -- 0.16157 0.16628 0.17236 0.17828 0.18305 Alpha virt. eigenvalues -- 0.18852 0.19552 0.19787 0.19983 0.20382 Alpha virt. eigenvalues -- 0.21251 0.21305 0.21596 0.21921 0.22654 Alpha virt. eigenvalues -- 0.23001 0.23098 0.23781 0.24303 0.24690 Alpha virt. eigenvalues -- 0.24990 0.25458 0.25791 0.27016 0.27275 Alpha virt. eigenvalues -- 0.27707 0.27983 0.28609 0.29089 0.29705 Alpha virt. eigenvalues -- 0.30199 0.30841 0.31094 0.32050 0.32169 Alpha virt. eigenvalues -- 0.32506 0.33471 0.33475 0.33609 0.34083 Alpha virt. eigenvalues -- 0.34635 0.35216 0.35308 0.35686 0.36249 Alpha virt. eigenvalues -- 0.36785 0.37179 0.37362 0.37613 0.38169 Alpha virt. eigenvalues -- 0.38611 0.38767 0.39267 0.39489 0.39807 Alpha virt. eigenvalues -- 0.40252 0.40686 0.41025 0.41232 0.41685 Alpha virt. eigenvalues -- 0.42326 0.42411 0.42804 0.42943 0.43377 Alpha virt. eigenvalues -- 0.43611 0.44140 0.44225 0.44531 0.45045 Alpha virt. eigenvalues -- 0.45500 0.45849 0.46184 0.46412 0.46864 Alpha virt. eigenvalues -- 0.46955 0.47673 0.48442 0.48539 0.48948 Alpha virt. eigenvalues -- 0.49624 0.49877 0.50076 0.50367 0.50857 Alpha virt. eigenvalues -- 0.51503 0.52121 0.52341 0.53257 0.53720 Alpha virt. eigenvalues -- 0.54127 0.55065 0.55772 0.57152 0.57928 Alpha virt. eigenvalues -- 0.58268 0.59074 0.59352 0.59865 0.60518 Alpha virt. eigenvalues -- 0.60740 0.61215 0.61520 0.62137 0.62968 Alpha virt. eigenvalues -- 0.63238 0.63883 0.64544 0.65461 0.66089 Alpha virt. eigenvalues -- 0.66540 0.66791 0.67100 0.67585 0.68054 Alpha virt. eigenvalues -- 0.68093 0.68771 0.69497 0.70633 0.71284 Alpha virt. eigenvalues -- 0.71799 0.72188 0.72362 0.73559 0.74112 Alpha virt. eigenvalues -- 0.74698 0.75314 0.76086 0.76516 0.76694 Alpha virt. eigenvalues -- 0.77556 0.78469 0.78788 0.79116 0.79852 Alpha virt. eigenvalues -- 0.80356 0.81173 0.81756 0.82082 0.82995 Alpha virt. eigenvalues -- 0.83575 0.84261 0.84992 0.85306 0.86280 Alpha virt. eigenvalues -- 0.86566 0.87622 0.88138 0.88890 0.89284 Alpha virt. eigenvalues -- 0.90213 0.90984 0.91383 0.91872 0.92395 Alpha virt. eigenvalues -- 0.92996 0.93501 0.94198 0.94534 0.94867 Alpha virt. eigenvalues -- 0.95537 0.96293 0.96442 0.97263 0.97472 Alpha virt. eigenvalues -- 0.98125 0.98501 0.98973 0.99758 1.00384 Alpha virt. eigenvalues -- 1.00723 1.01598 1.01906 1.02275 1.03276 Alpha virt. eigenvalues -- 1.04104 1.04544 1.04920 1.05283 1.06459 Alpha virt. eigenvalues -- 1.06609 1.07142 1.07764 1.08161 1.08950 Alpha virt. eigenvalues -- 1.10219 1.10348 1.11377 1.11590 1.13385 Alpha virt. eigenvalues -- 1.13766 1.14461 1.14786 1.15616 1.16001 Alpha virt. eigenvalues -- 1.17113 1.17647 1.18206 1.18702 1.19371 Alpha virt. eigenvalues -- 1.19908 1.20248 1.21202 1.21575 1.21959 Alpha virt. eigenvalues -- 1.22665 1.23812 1.24053 1.24481 1.25026 Alpha virt. eigenvalues -- 1.26189 1.26728 1.26805 1.28282 1.29332 Alpha virt. eigenvalues -- 1.29937 1.30218 1.30680 1.31705 1.31907 Alpha virt. eigenvalues -- 1.32098 1.32498 1.33047 1.34066 1.34395 Alpha virt. eigenvalues -- 1.34855 1.35587 1.35794 1.36649 1.37558 Alpha virt. eigenvalues -- 1.37701 1.37896 1.38704 1.38898 1.39160 Alpha virt. eigenvalues -- 1.39623 1.40557 1.41128 1.42001 1.42634 Alpha virt. eigenvalues -- 1.43217 1.43492 1.44762 1.45466 1.45621 Alpha virt. eigenvalues -- 1.46244 1.47345 1.47637 1.48282 1.49204 Alpha virt. eigenvalues -- 1.49409 1.50369 1.50542 1.51123 1.51870 Alpha virt. eigenvalues -- 1.52631 1.53128 1.53539 1.54211 1.54938 Alpha virt. eigenvalues -- 1.55565 1.56290 1.57319 1.57574 1.58534 Alpha virt. eigenvalues -- 1.58935 1.59499 1.59674 1.61708 1.62314 Alpha virt. eigenvalues -- 1.62945 1.64043 1.64450 1.65162 1.65641 Alpha virt. eigenvalues -- 1.66476 1.66912 1.67355 1.68170 1.68649 Alpha virt. eigenvalues -- 1.69843 1.71460 1.72858 1.73070 1.73439 Alpha virt. eigenvalues -- 1.75124 1.76070 1.76505 1.77882 1.78475 Alpha virt. eigenvalues -- 1.79777 1.81173 1.81469 1.82275 1.83486 Alpha virt. eigenvalues -- 1.83741 1.84378 1.85049 1.85815 1.86790 Alpha virt. eigenvalues -- 1.87787 1.88112 1.89509 1.89697 1.90208 Alpha virt. eigenvalues -- 1.90742 1.91429 1.92570 1.93891 1.94520 Alpha virt. eigenvalues -- 1.96059 1.97090 1.97516 1.97676 1.99606 Alpha virt. eigenvalues -- 1.99943 2.00397 2.02781 2.03355 2.03960 Alpha virt. eigenvalues -- 2.04363 2.05161 2.06514 2.07316 2.07660 Alpha virt. eigenvalues -- 2.09627 2.10877 2.12071 2.12578 2.13635 Alpha virt. eigenvalues -- 2.14053 2.14967 2.16090 2.16494 2.16815 Alpha virt. eigenvalues -- 2.17380 2.18025 2.18611 2.18699 2.19343 Alpha virt. eigenvalues -- 2.20278 2.21341 2.21733 2.23348 2.24123 Alpha virt. eigenvalues -- 2.25053 2.25981 2.26305 2.27528 2.28148 Alpha virt. eigenvalues -- 2.28960 2.30473 2.30497 2.31886 2.32999 Alpha virt. eigenvalues -- 2.33901 2.34233 2.34881 2.36830 2.37044 Alpha virt. eigenvalues -- 2.37624 2.38914 2.40435 2.41204 2.41807 Alpha virt. eigenvalues -- 2.43133 2.45244 2.46198 2.48246 2.49296 Alpha virt. eigenvalues -- 2.50039 2.50769 2.52472 2.53711 2.54406 Alpha virt. eigenvalues -- 2.55017 2.56534 2.57667 2.58444 2.59244 Alpha virt. eigenvalues -- 2.60347 2.62088 2.63380 2.64357 2.64957 Alpha virt. eigenvalues -- 2.65459 2.66494 2.66604 2.67620 2.68541 Alpha virt. eigenvalues -- 2.68835 2.70381 2.70686 2.71413 2.71937 Alpha virt. eigenvalues -- 2.72578 2.73627 2.74170 2.74609 2.75096 Alpha virt. eigenvalues -- 2.76025 2.76264 2.76458 2.76665 2.78031 Alpha virt. eigenvalues -- 2.78371 2.78792 2.80282 2.80417 2.81511 Alpha virt. eigenvalues -- 2.82392 2.83071 2.83327 2.83898 2.84506 Alpha virt. eigenvalues -- 2.85371 2.85739 2.86009 2.86298 2.86620 Alpha virt. eigenvalues -- 2.87869 2.88346 2.89586 2.90136 2.90810 Alpha virt. eigenvalues -- 2.91724 2.92012 2.92320 2.92973 2.93563 Alpha virt. eigenvalues -- 2.95497 2.95812 2.96258 2.96653 2.97582 Alpha virt. eigenvalues -- 2.97885 2.98473 2.99057 2.99753 3.00711 Alpha virt. eigenvalues -- 3.00936 3.01733 3.02158 3.02471 3.02936 Alpha virt. eigenvalues -- 3.03279 3.03473 3.03807 3.04591 3.05263 Alpha virt. eigenvalues -- 3.05847 3.06546 3.07101 3.07222 3.07676 Alpha virt. eigenvalues -- 3.07916 3.09516 3.10049 3.10209 3.11344 Alpha virt. eigenvalues -- 3.12306 3.12749 3.13238 3.13443 3.13843 Alpha virt. eigenvalues -- 3.14313 3.15088 3.15781 3.16261 3.16662 Alpha virt. eigenvalues -- 3.17593 3.17813 3.17961 3.19442 3.20416 Alpha virt. eigenvalues -- 3.20798 3.21157 3.21506 3.22174 3.22445 Alpha virt. eigenvalues -- 3.23752 3.24187 3.25009 3.25339 3.26891 Alpha virt. eigenvalues -- 3.26896 3.27372 3.27690 3.28164 3.28566 Alpha virt. eigenvalues -- 3.29238 3.30175 3.30279 3.30897 3.31455 Alpha virt. eigenvalues -- 3.32415 3.33696 3.33821 3.34390 3.34896 Alpha virt. eigenvalues -- 3.35432 3.36279 3.36903 3.37343 3.38345 Alpha virt. eigenvalues -- 3.38848 3.39867 3.40060 3.40119 3.41616 Alpha virt. eigenvalues -- 3.42383 3.42842 3.44285 3.44454 3.44957 Alpha virt. eigenvalues -- 3.45068 3.45687 3.45897 3.46509 3.47309 Alpha virt. eigenvalues -- 3.48433 3.48941 3.49801 3.49981 3.50124 Alpha virt. eigenvalues -- 3.51076 3.51561 3.51819 3.52661 3.52924 Alpha virt. eigenvalues -- 3.54045 3.54821 3.55262 3.55802 3.57268 Alpha virt. eigenvalues -- 3.58133 3.59001 3.59385 3.59891 3.60768 Alpha virt. eigenvalues -- 3.61659 3.62038 3.62669 3.63172 3.64766 Alpha virt. eigenvalues -- 3.64974 3.65861 3.66927 3.67566 3.67850 Alpha virt. eigenvalues -- 3.69402 3.69482 3.70249 3.70813 3.71727 Alpha virt. eigenvalues -- 3.72339 3.73197 3.73672 3.74486 3.75340 Alpha virt. eigenvalues -- 3.76075 3.76554 3.77375 3.77515 3.78589 Alpha virt. eigenvalues -- 3.79139 3.79935 3.80185 3.80671 3.80931 Alpha virt. eigenvalues -- 3.81322 3.82746 3.83232 3.84436 3.84995 Alpha virt. eigenvalues -- 3.85519 3.85983 3.86373 3.87210 3.87566 Alpha virt. eigenvalues -- 3.87666 3.88443 3.88857 3.89332 3.90679 Alpha virt. eigenvalues -- 3.91461 3.91717 3.91947 3.93194 3.94581 Alpha virt. eigenvalues -- 3.94904 3.96331 3.96335 3.97424 3.97752 Alpha virt. eigenvalues -- 3.98443 3.99016 3.99933 4.01268 4.02365 Alpha virt. eigenvalues -- 4.02840 4.03405 4.04007 4.05082 4.05478 Alpha virt. eigenvalues -- 4.06256 4.06744 4.07555 4.08636 4.09305 Alpha virt. eigenvalues -- 4.09622 4.09922 4.10521 4.11741 4.12226 Alpha virt. eigenvalues -- 4.12756 4.13748 4.14927 4.15328 4.15966 Alpha virt. eigenvalues -- 4.16918 4.17183 4.18754 4.19751 4.20063 Alpha virt. eigenvalues -- 4.20564 4.20927 4.21428 4.22520 4.23035 Alpha virt. eigenvalues -- 4.23277 4.23751 4.24657 4.24927 4.25047 Alpha virt. eigenvalues -- 4.26036 4.27312 4.27536 4.27739 4.28688 Alpha virt. eigenvalues -- 4.29523 4.29678 4.31032 4.31403 4.32832 Alpha virt. eigenvalues -- 4.33374 4.34000 4.35026 4.35602 4.37206 Alpha virt. eigenvalues -- 4.37953 4.38218 4.38633 4.40614 4.41501 Alpha virt. eigenvalues -- 4.43280 4.43702 4.44458 4.45304 4.47392 Alpha virt. eigenvalues -- 4.48773 4.49551 4.49772 4.50667 4.51347 Alpha virt. eigenvalues -- 4.52155 4.52428 4.53080 4.53838 4.55209 Alpha virt. eigenvalues -- 4.56346 4.57363 4.59497 4.60460 4.61656 Alpha virt. eigenvalues -- 4.61809 4.63868 4.64570 4.65521 4.66409 Alpha virt. eigenvalues -- 4.68105 4.68467 4.68707 4.70492 4.70853 Alpha virt. eigenvalues -- 4.71231 4.71471 4.72355 4.72938 4.73288 Alpha virt. eigenvalues -- 4.74515 4.75925 4.76591 4.77252 4.78757 Alpha virt. eigenvalues -- 4.80351 4.80889 4.81487 4.82720 4.85870 Alpha virt. eigenvalues -- 4.86462 4.88333 4.88868 4.90373 4.90828 Alpha virt. eigenvalues -- 4.91266 4.93367 4.94053 4.95614 4.95882 Alpha virt. eigenvalues -- 4.96549 4.97332 4.97695 4.99674 5.00105 Alpha virt. eigenvalues -- 5.01734 5.02282 5.03081 5.04614 5.05056 Alpha virt. eigenvalues -- 5.07542 5.10693 5.11599 5.12385 5.12787 Alpha virt. eigenvalues -- 5.14159 5.14563 5.16814 5.17360 5.18411 Alpha virt. eigenvalues -- 5.19518 5.20384 5.22337 5.23027 5.24876 Alpha virt. eigenvalues -- 5.25670 5.26353 5.27209 5.29433 5.30225 Alpha virt. eigenvalues -- 5.30537 5.31659 5.32254 5.33824 5.34827 Alpha virt. eigenvalues -- 5.35340 5.36526 5.37934 5.38199 5.40373 Alpha virt. eigenvalues -- 5.42247 5.42903 5.44750 5.45525 5.47858 Alpha virt. eigenvalues -- 5.50378 5.51783 5.52625 5.53227 5.54495 Alpha virt. eigenvalues -- 5.54889 5.55898 5.57856 5.59158 5.60729 Alpha virt. eigenvalues -- 5.61493 5.63848 5.64388 5.66734 5.68492 Alpha virt. eigenvalues -- 5.69415 5.70610 5.73279 5.75467 5.76237 Alpha virt. eigenvalues -- 5.79067 5.81456 5.84586 5.87172 5.89038 Alpha virt. eigenvalues -- 5.93407 5.94117 5.97939 6.01461 6.05767 Alpha virt. eigenvalues -- 6.05896 6.09525 6.10362 6.20617 6.22606 Alpha virt. eigenvalues -- 6.25537 6.31545 6.33552 6.41793 6.43251 Alpha virt. eigenvalues -- 6.49490 6.58461 6.66534 6.68867 6.78711 Alpha virt. eigenvalues -- 6.81973 6.84486 6.85838 6.88809 6.90641 Alpha virt. eigenvalues -- 6.91165 6.93152 7.12429 7.16466 7.28090 Alpha virt. eigenvalues -- 7.28489 7.41892 7.47166 7.48937 7.57670 Alpha virt. eigenvalues -- 8.13159 8.13246 8.16944 8.19520 8.27266 Alpha virt. eigenvalues -- 10.78282 10.82144 10.97236 22.64698 22.80071 Alpha virt. eigenvalues -- 23.00514 23.06189 23.11441 23.13629 23.14975 Alpha virt. eigenvalues -- 23.20504 23.22492 23.25734 23.27968 23.30688 Alpha virt. eigenvalues -- 23.35118 23.41171 23.49882 23.55520 24.02186 Alpha virt. eigenvalues -- 24.05879 24.82793 44.24744 44.31348 44.43550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.340950 0.027543 0.256811 -0.272507 0.143823 0.301730 2 C 0.027543 6.411269 -0.440550 0.343646 -0.292371 0.157040 3 C 0.256811 -0.440550 5.870206 -0.027689 0.300441 -0.278402 4 C -0.272507 0.343646 -0.027689 5.514439 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0.000047 -0.000129 0.000012 0.000004 2 C 0.002071 -0.001829 -0.000995 0.000068 -0.000152 -0.000190 3 C -0.001746 0.003270 0.000396 0.000050 -0.000119 0.000194 4 C 0.000360 0.000255 -0.000338 0.001453 -0.000047 0.000005 5 C -0.000102 -0.000010 0.000079 -0.000183 0.000004 -0.000000 6 C 0.000061 -0.000003 -0.000020 0.000048 -0.000001 -0.000000 7 C -0.001163 -0.001830 0.000280 0.000138 -0.000057 -0.000621 8 O 0.000051 0.000098 -0.000000 0.000002 -0.000000 -0.000023 9 C -0.000030 -0.000042 -0.000001 0.000011 -0.000041 0.000090 10 C 0.001365 -0.002341 0.000126 0.000057 0.000369 -0.000563 11 C 0.009719 -0.025422 -0.003189 0.000553 -0.001937 -0.000755 12 C -0.003815 -0.092176 -0.035825 -0.005149 0.015774 -0.001731 13 O 0.003537 -0.001377 0.000557 -0.000642 -0.000039 -0.000026 14 H -0.000000 0.000003 0.000000 -0.000000 0.000000 0.000001 15 H 0.000555 -0.000011 -0.000220 0.000153 -0.000007 -0.000000 16 H -0.000003 0.000000 0.000000 -0.000002 0.000000 0.000000 17 H 0.000234 0.000322 -0.000009 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-0.002585 34 H -0.000494 0.000403 0.000821 -0.000861 -0.000042 0.000072 35 Cl -0.039762 0.002111 0.029914 0.010594 0.000829 0.000045 36 H 0.000084 0.001029 -0.000023 0.000003 0.000027 0.000295 37 O 0.001754 0.013167 -0.050129 -0.000135 -0.081349 -0.000071 38 C -0.000296 -0.005776 0.001847 0.000022 -0.007323 -0.000084 39 H 0.000107 0.000501 -0.001079 0.000000 -0.000913 0.000002 40 H -0.000418 -0.002507 0.002683 -0.000003 0.004478 -0.000028 41 H -0.000054 -0.001424 0.001361 -0.000001 0.003577 0.000004 31 32 33 34 35 36 1 C -0.000004 0.000000 0.000000 0.001211 -0.000534 0.005183 2 C 0.000077 -0.000004 0.000000 0.009151 0.000854 -0.073887 3 C 0.000062 0.000000 -0.000003 -0.027930 -0.005786 0.005394 4 C 0.000030 -0.000003 -0.000000 -0.014112 -0.005834 0.000452 5 C -0.000004 0.000001 0.000000 0.004146 -0.005727 -0.000380 6 C 0.000001 -0.000000 -0.000000 -0.000831 0.000617 0.000670 7 C -0.000040 0.000000 0.000002 -0.004741 0.001025 0.388524 8 O 0.000000 -0.000000 0.000000 -0.000004 -0.000000 -0.026207 9 C -0.000002 0.000000 0.000000 -0.000024 0.000002 0.001226 10 C 0.000078 -0.000003 -0.000007 0.000029 0.000001 0.007091 11 C -0.000366 0.000021 0.000140 -0.001075 0.000050 -0.016133 12 C -0.001352 -0.000598 -0.000669 0.003153 -0.014789 0.000850 13 O 0.000089 -0.000000 -0.000001 0.317601 -0.054092 0.006699 14 H -0.000000 0.000000 0.000000 0.000041 -0.000002 0.001419 15 H 0.000017 -0.000004 -0.000000 -0.000017 0.040837 0.000080 16 H -0.000000 0.000000 0.000000 -0.000014 -0.000179 0.000000 17 H -0.000010 0.000000 0.000002 0.000000 0.000000 -0.000345 18 H 0.000015 -0.000001 -0.000001 0.000003 -0.000001 0.000495 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.001426 20 H -0.000037 -0.000000 0.000022 -0.000185 -0.000002 -0.009238 21 H 0.000000 -0.000000 -0.000000 -0.000008 0.000002 0.000012 22 H 0.000002 -0.000000 -0.000001 0.000001 -0.000000 0.003865 23 H 0.000435 -0.000065 0.000001 -0.000193 -0.000799 0.000593 24 C -0.117823 0.013071 0.007493 0.000155 0.024603 -0.000358 25 C 0.074564 -0.032769 0.000054 -0.000494 -0.039762 0.000084 26 C 0.130454 -0.005977 -0.023324 0.000403 0.002111 0.001029 27 C 0.275972 0.437698 0.003145 0.000821 0.029914 -0.000023 28 H 0.013631 -0.006852 0.000024 -0.000861 0.010594 0.000003 29 C 0.189409 0.016221 0.431345 -0.000042 0.000829 0.000027 30 H 0.000846 0.000056 -0.002585 0.000072 0.000045 0.000295 31 C 4.896830 -0.068701 -0.037544 -0.000180 -0.006051 0.000011 32 H -0.068701 0.484261 -0.000016 0.000016 0.000861 -0.000000 33 H -0.037544 -0.000016 0.469659 -0.000001 0.000010 -0.000002 34 H -0.000180 0.000016 -0.000001 0.392843 0.088749 0.000234 35 Cl -0.006051 0.000861 0.000010 0.088749 17.755981 0.000014 36 H 0.000011 -0.000000 -0.000002 0.000234 0.000014 0.591336 37 O 0.404831 0.010454 -0.007675 -0.000000 -0.000010 0.000000 38 C -0.055783 -0.000439 0.003540 -0.000000 -0.000013 0.000000 39 H 0.003155 -0.000213 -0.000497 -0.000000 0.000000 0.000000 40 H -0.008340 0.000162 0.001509 0.000000 0.000000 0.000000 41 H -0.007251 0.000123 0.000987 -0.000000 -0.000000 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 0.000000 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 8 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 9 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000000 -0.000000 -0.000001 0.000001 12 C 0.000086 0.000079 -0.000001 0.000008 -0.000008 13 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 0.000000 0.000000 -0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 0.000000 -0.000000 0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.001976 0.000809 -0.000075 0.000385 0.000124 25 C 0.001754 -0.000296 0.000107 -0.000418 -0.000054 26 C 0.013167 -0.005776 0.000501 -0.002507 -0.001424 27 C -0.050129 0.001847 -0.001079 0.002683 0.001361 28 H -0.000135 0.000022 0.000000 -0.000003 -0.000001 29 C -0.081349 -0.007323 -0.000913 0.004478 0.003577 30 H -0.000071 -0.000084 0.000002 -0.000028 0.000004 31 C 0.404831 -0.055783 0.003155 -0.008340 -0.007251 32 H 0.010454 -0.000439 -0.000213 0.000162 0.000123 33 H -0.007675 0.003540 -0.000497 0.001509 0.000987 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000010 -0.000013 0.000000 0.000000 -0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.810894 0.230319 -0.027167 -0.036434 -0.036172 38 C 0.230319 4.764193 0.404162 0.409006 0.409960 39 H -0.027167 0.404162 0.516957 -0.018813 -0.018491 40 H -0.036434 0.409006 -0.018813 0.539941 -0.031721 41 H -0.036172 0.409960 -0.018491 -0.031721 0.537672 Mulliken charges: 1 1 C -0.183961 2 C -0.046636 3 C 0.163310 4 C -0.184418 5 C -0.139260 6 C -0.182337 7 C 0.211759 8 O -0.367958 9 C 0.026385 10 C -0.180733 11 C 0.025508 12 C 0.096268 13 O -0.388515 14 H 0.147406 15 H 0.108223 16 H 0.148441 17 H 0.109583 18 H 0.103213 19 H 0.098786 20 H 0.084802 21 H 0.144730 22 H 0.089551 23 H 0.177369 24 C 0.000919 25 C -0.061365 26 C -0.147622 27 C -0.188617 28 H 0.142829 29 C -0.148601 30 H 0.160734 31 C 0.312981 32 H 0.152700 33 H 0.154389 34 H 0.232082 35 Cl -0.823517 36 H 0.112410 37 O -0.230382 38 C -0.154223 39 H 0.142365 40 H 0.140092 41 H 0.141314 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036554 2 C -0.046636 3 C 0.163310 4 C -0.076195 5 C 0.009181 6 C -0.037607 7 C 0.324168 8 O -0.367958 9 C 0.214721 10 C 0.032063 11 C 0.110310 12 C 0.273637 13 O -0.156433 24 C 0.000919 25 C 0.081464 26 C 0.013111 27 C -0.035917 29 C 0.005788 31 C 0.312981 35 Cl -0.823517 37 O -0.230382 38 C 0.269548 Electronic spatial extent (au): = 8761.3618 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.1386 Y= 16.6790 Z= 3.5060 Tot= 18.8870 Quadrupole moment (field-independent basis, Debye-Ang): XX= -92.9787 YY= -176.3600 ZZ= -136.1183 XY= -14.3940 XZ= 11.9581 YZ= -13.9570 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 42.1736 YY= -41.2076 ZZ= -0.9660 XY= -14.3940 XZ= 11.9581 YZ= -13.9570 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -367.8244 YYY= 411.7447 ZZZ= 29.3093 XYY= 44.4664 XXY= 82.9642 XXZ= 0.1558 XZZ= -26.0108 YZZ= 70.3429 YYZ= 55.6531 XYZ= 19.7659 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5961.6768 YYYY= -3968.3256 ZZZZ= -604.0548 XXXY= -169.8449 XXXZ= 407.2053 YYYX= -188.5646 YYYZ= -144.7319 ZZZX= -30.4063 ZZZY= -6.9773 XXYY= -1847.0460 XXZZ= -1392.3207 YYZZ= -672.3818 XXYZ= -38.5106 YYXZ= 6.1184 ZZXY= -2.4624 N-N= 1.901080358871D+03 E-N=-7.047670949824D+03 KE= 1.378343215482D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 591.426 31.560 366.823 27.280 -33.397 285.481 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53962 LenP2D= 109353. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018299 0.000022687 -0.000010773 2 6 -0.000009688 -0.000002675 -0.000017142 3 6 0.000004749 -0.000008902 0.000006952 4 6 0.000013865 0.000016687 0.000027205 5 6 0.000004201 0.000040255 0.000031510 6 6 -0.000012607 0.000049810 0.000011713 7 6 -0.000015978 -0.000004178 -0.000042205 8 8 -0.000138173 0.000065482 -0.000041221 9 6 0.000071929 -0.000012828 -0.000036458 10 6 0.000042518 -0.000052700 0.000021738 11 6 -0.000004061 0.000018759 0.000002604 12 6 -0.000008707 -0.000001439 -0.000006462 13 8 0.000012466 -0.000037667 0.000003414 14 1 -0.000028484 0.000029935 -0.000026676 15 1 0.000027255 0.000007818 0.000042378 16 1 0.000010360 0.000057136 0.000049890 17 1 0.000101892 -0.000060607 0.000061232 18 1 0.000052486 -0.000057007 -0.000047043 19 1 0.000030152 -0.000101564 -0.000050984 20 1 0.000004583 0.000026196 0.000042135 21 1 -0.000017534 0.000066617 0.000016550 22 1 0.000051462 -0.000032298 0.000105650 23 1 -0.000012954 -0.000013737 -0.000023601 24 6 -0.000013807 -0.000000814 -0.000010380 25 6 -0.000005370 -0.000013251 -0.000029899 26 6 -0.000007724 0.000017411 0.000006610 27 6 -0.000013638 -0.000014902 -0.000033615 28 1 -0.000010566 -0.000026056 -0.000043462 29 6 -0.000015104 0.000016144 0.000005260 30 1 -0.000013330 0.000027527 0.000023827 31 6 -0.000005903 0.000001666 -0.000015973 32 1 -0.000006585 -0.000025323 -0.000048950 33 1 -0.000009584 0.000029129 0.000019116 34 1 0.000016716 -0.000032109 0.000007377 35 17 0.000026963 -0.000044333 0.000026773 36 1 -0.000048428 -0.000032811 0.000001102 37 8 -0.000011340 0.000004165 -0.000024667 38 6 -0.000009423 0.000020304 -0.000007199 39 1 -0.000009344 0.000012001 -0.000012552 40 1 -0.000011111 0.000004769 0.000017045 41 1 -0.000013853 0.000040701 -0.000000822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138173 RMS 0.000034683 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 40 Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09989 NET REACTION COORDINATE UP TO THIS POINT = 5.29554 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.062507 -0.260765 0.353147 2 6 0 2.864258 -0.305148 -0.349172 3 6 0 2.208175 -1.535561 -0.492238 4 6 0 2.741166 -2.696220 0.063445 5 6 0 3.944114 -2.630314 0.755966 6 6 0 4.607003 -1.416556 0.904756 7 6 0 2.237740 0.906926 -0.988340 8 8 0 3.089021 2.044169 -0.867217 9 6 0 2.413207 3.127144 -0.225647 10 6 0 1.284743 2.487753 0.568072 11 6 0 0.852406 1.358961 -0.402151 12 6 0 0.073964 0.347504 0.311602 13 8 0 1.027481 -1.506740 -1.157315 14 1 0 4.565975 0.688656 0.459658 15 1 0 2.207551 -3.629438 -0.049237 16 1 0 4.361406 -3.533040 1.181823 17 1 0 0.466804 3.169746 0.785753 18 1 0 1.656061 2.068129 1.502689 19 1 0 3.130449 3.655336 0.400418 20 1 0 0.280049 1.803853 -1.211650 21 1 0 5.541835 -1.369142 1.445805 22 1 0 2.017625 3.818861 -0.975504 23 1 0 0.624488 -0.240167 1.036026 24 6 0 -1.294292 0.159387 0.283779 25 6 0 -1.868646 -0.804103 1.168122 26 6 0 -2.164605 0.864758 -0.594940 27 6 0 -3.210666 -1.031144 1.186316 28 1 0 -1.215182 -1.358082 1.826046 29 6 0 -3.510351 0.632767 -0.593194 30 1 0 -1.760473 1.592620 -1.281490 31 6 0 -4.051062 -0.320221 0.301734 32 1 0 -3.656414 -1.756274 1.850579 33 1 0 -4.150792 1.172869 -1.270825 34 1 0 0.483294 -2.334698 -1.001172 35 17 0 -0.745212 -3.831907 -0.654835 36 1 0 2.076947 0.697308 -2.048194 37 8 0 -5.336248 -0.613497 0.373677 38 6 0 -6.281025 0.035365 -0.497984 39 1 0 -7.244875 -0.386317 -0.237814 40 1 0 -6.282751 1.109384 -0.322384 41 1 0 -6.045674 -0.182165 -1.538108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389612 0.000000 3 C 2.403815 1.401723 0.000000 4 C 2.785913 2.429533 1.392836 0.000000 5 C 2.406458 2.791740 2.402078 1.389609 0.000000 6 C 1.391618 2.417586 2.778512 2.413854 1.390959 7 C 2.548110 1.506713 2.492535 3.787130 4.297253 8 O 2.783826 2.416233 3.705532 4.843390 5.021624 9 C 3.812233 3.464005 4.674818 5.839751 6.037844 10 C 3.913633 3.337140 4.261929 5.408271 5.770803 11 C 3.674063 2.611439 3.197574 4.497631 5.178244 12 C 4.034873 2.940803 2.957524 4.054603 4.903358 13 O 3.611832 2.338946 1.355432 2.416989 3.664671 14 H 1.079919 2.130186 3.378234 3.865785 3.389700 15 H 3.866618 3.401784 2.140228 1.080897 2.159224 16 H 3.388780 3.873588 3.380652 2.139209 1.081851 17 H 4.988451 4.371582 5.177407 6.332773 6.762638 18 H 3.540647 3.243697 4.155856 5.093907 5.279029 19 H 4.025769 4.039576 5.347227 6.372390 6.348060 20 H 4.584564 3.445270 3.922614 5.285226 6.079368 21 H 2.147280 3.394620 3.859662 3.393494 2.149220 22 H 4.752915 4.256351 5.379561 6.636957 6.949906 23 H 3.505242 2.634305 2.553762 3.385030 4.100140 24 C 5.373699 4.232016 3.967660 4.948531 5.953678 25 C 6.011487 4.995150 4.462319 5.103996 6.106807 26 C 6.398641 5.168999 4.989317 6.097592 7.166375 27 C 7.361162 6.307892 5.695245 6.281530 7.343938 28 H 5.588161 4.741527 4.138274 4.533217 5.420515 29 C 7.683889 6.447858 6.116648 7.113002 8.248453 30 H 6.325676 5.085163 5.114548 6.361427 7.384220 31 C 8.113950 6.945902 6.425378 7.199757 8.334608 32 H 8.003786 7.033053 6.319091 6.708678 7.728528 33 H 8.494168 7.228064 6.955448 8.015561 9.170583 34 H 4.352717 3.195805 1.967956 2.522319 3.892583 35 Cl 6.073158 5.055663 3.744614 3.736380 5.042218 36 H 3.259876 2.124018 2.724687 4.051696 4.735260 37 O 9.405394 8.238076 7.649727 8.347370 9.504673 38 C 10.382716 9.152830 8.633329 9.443341 10.641039 39 H 11.323511 10.110072 9.526051 10.254141 11.454981 40 H 10.457438 9.255776 8.894965 9.801150 10.942437 41 H 10.283888 8.989749 8.429208 9.278685 10.538124 6 7 8 9 10 6 C 0.000000 7 C 3.820443 0.000000 8 O 4.173821 1.425718 0.000000 9 C 5.170664 2.354115 1.428696 0.000000 10 C 5.137548 2.414465 2.347817 1.520605 0.000000 11 C 4.848556 1.570702 2.385003 2.365105 1.549974 12 C 4.900223 2.585485 3.654977 3.672477 2.472333 13 O 4.131979 2.705377 4.116195 4.925558 4.358798 14 H 2.152142 2.750457 2.404040 3.324196 3.743660 15 H 3.400635 4.632648 5.799647 6.762013 6.217128 16 H 2.148625 5.378927 6.076413 7.080572 6.789146 17 H 6.179772 3.376978 3.297765 2.193907 1.086979 18 H 4.605281 2.809265 2.769550 2.163776 1.089712 19 H 5.306473 3.206140 2.050481 1.088752 2.190432 20 H 5.794199 2.164925 2.840195 2.696973 2.155120 21 H 1.081154 4.692823 4.797610 5.727011 5.811101 22 H 6.135947 2.920270 2.075848 1.094186 2.166008 23 H 4.154702 2.831336 3.861923 4.016231 2.845429 24 C 6.139584 3.827839 4.908220 4.776258 3.486191 25 C 6.509876 4.943719 6.069079 5.977588 4.597851 26 C 7.301244 4.420089 5.391264 5.119680 3.985563 27 C 7.832226 6.178218 7.304834 7.135330 5.742261 28 H 5.894916 4.997370 6.111885 6.123063 4.756319 29 C 8.505000 5.768177 6.754173 6.437821 5.270905 30 H 7.374250 4.067164 4.888057 4.570467 3.673620 31 C 8.748009 6.535994 7.611673 7.345013 6.035434 32 H 8.324304 7.063509 8.205527 8.062182 6.638646 33 H 9.388144 6.400303 7.303215 6.928035 5.886893 34 H 4.634709 3.685970 5.097278 5.844461 5.134286 35 Cl 6.075561 5.609435 7.019595 7.654293 6.749394 36 H 4.426005 1.092284 2.057434 3.055954 3.267741 37 O 9.989754 7.844238 8.921219 8.625869 7.313895 38 C 11.073613 8.577263 9.590067 9.231627 8.024433 39 H 11.951312 9.599779 10.634510 10.277310 9.036820 40 H 11.246020 8.548874 9.434021 8.927507 7.743369 41 H 10.998674 8.372772 9.425991 9.177513 8.080809 11 12 13 14 15 11 C 0.000000 12 C 1.462348 0.000000 13 O 2.968698 2.550516 0.000000 14 H 3.870738 4.507379 4.467136 0.000000 15 H 5.181225 4.527524 2.669504 4.946420 0.000000 16 H 6.225249 5.847912 4.548902 4.287900 2.482718 17 H 2.199716 2.888632 5.095036 4.802640 7.067979 18 H 2.185680 2.623408 4.500047 3.385034 5.930842 19 H 3.332707 4.504636 5.787576 3.296276 7.356757 20 H 1.086651 2.117479 3.394352 4.733507 5.881081 21 H 5.731337 5.842166 5.212922 2.481798 4.296689 22 H 2.781649 4.181480 5.419913 4.283919 7.508076 23 H 2.162755 1.083155 2.564635 4.090260 3.895002 24 C 2.552996 1.381407 3.200525 5.886746 5.170010 25 C 3.814280 2.415276 3.780067 6.643387 5.106845 26 C 3.063293 2.469931 4.016178 6.814976 6.293755 27 C 4.974373 3.668050 4.866281 7.997617 6.134721 28 H 4.077022 2.620012 3.735248 6.283146 4.515623 29 C 4.426908 3.707741 5.048529 8.144855 7.152391 30 H 2.766762 2.730094 4.170628 6.623646 6.673347 31 C 5.230593 4.178731 5.415556 8.677332 7.088324 32 H 5.925280 4.550830 5.572124 8.690225 6.442370 33 H 5.081459 4.586269 5.831612 8.900060 8.061202 34 H 3.760078 3.014156 1.003013 5.286112 2.357032 35 Cl 5.437034 4.367210 2.966703 7.063022 3.021019 36 H 2.155630 3.114954 2.598629 3.533363 4.767979 37 O 6.541555 5.495249 6.605972 9.987843 8.135334 38 C 7.255821 6.413949 7.498471 10.908770 9.256786 39 H 8.284864 7.376025 8.398375 11.880160 9.995087 40 H 7.139966 6.433523 7.809014 10.885010 9.727090 41 H 7.158839 6.414978 7.206179 10.833120 9.067313 16 17 18 19 20 16 H 0.000000 17 H 7.762225 0.000000 18 H 6.228558 1.772538 0.000000 19 H 7.334753 2.734829 2.430648 0.000000 20 H 7.132223 2.426966 3.054650 3.761853 0.000000 21 H 2.479023 6.840549 5.188189 5.670361 6.694502 22 H 8.012354 2.434835 3.055689 1.777155 2.671178 23 H 4.982853 3.422720 2.571020 4.675338 3.057564 24 C 6.813767 3.523592 3.719357 5.640354 2.723807 25 C 6.801531 4.625150 4.559080 6.742916 4.132994 26 C 8.067610 3.760797 4.521686 6.067591 2.690458 27 C 7.974696 5.597474 5.778461 7.924044 5.096326 28 H 6.020282 4.940902 4.481910 6.786110 4.632617 29 C 9.081255 4.914827 5.757152 7.363656 4.015105 30 H 8.355699 3.423680 4.432885 5.568189 2.052615 31 C 9.048004 5.729333 6.302202 8.209074 5.055743 32 H 8.239512 6.511563 6.555110 8.800569 6.127601 33 H 10.030881 5.435000 6.497185 7.872241 4.475935 34 H 4.608822 5.787252 5.198999 6.697193 4.148881 35 Cl 5.435087 7.250339 6.725432 8.496653 5.755257 36 H 5.792029 4.091060 3.829500 3.981896 2.270042 37 O 10.159789 6.939607 7.573517 9.482015 6.316615 38 C 11.349740 7.550200 8.433988 10.123595 6.832610 39 H 12.108798 8.553553 9.395760 11.153011 7.897448 40 H 11.709518 7.143497 8.202122 9.778172 6.659085 41 H 11.266485 7.684270 8.580617 10.133387 6.638193 21 22 23 24 25 21 H 0.000000 22 H 6.722958 0.000000 23 H 5.061897 4.739492 0.000000 24 C 7.100657 5.093754 2.099342 0.000000 25 C 7.437177 6.408590 2.559529 1.428377 0.000000 26 C 8.279141 5.134452 3.414667 1.423777 2.445625 27 C 8.762868 7.451915 3.918755 2.429903 1.361212 28 H 6.767716 6.715687 2.293088 2.165077 1.080171 29 C 9.492483 6.391860 4.529158 2.429833 2.803931 30 H 8.338697 4.395884 3.797108 2.172913 3.428788 31 C 9.717654 7.456024 4.733536 2.798236 2.397438 32 H 9.215286 8.441777 4.613914 3.421147 2.137403 33 H 10.382144 6.718471 5.488309 3.406396 3.881376 34 H 5.701652 6.342012 2.925264 3.321351 3.546855 35 Cl 7.071411 8.140659 4.199486 4.136776 3.708487 36 H 5.337011 3.301253 3.535662 4.134333 5.307225 37 O 10.956876 8.691693 6.009031 4.116168 3.562546 38 C 12.063622 9.132933 7.079210 5.049163 4.790586 39 H 12.934468 10.199099 7.973136 5.998274 5.572705 40 H 12.210258 8.755802 7.167741 5.114162 5.036603 41 H 12.024267 9.018953 7.149866 5.100153 5.015780 26 27 28 29 30 26 C 0.000000 27 C 2.803848 0.000000 28 H 3.421052 2.120872 0.000000 29 C 1.365597 2.454601 3.883813 0.000000 30 H 1.079100 3.882946 4.319811 2.111195 0.000000 31 C 2.401441 1.412148 3.382735 1.414726 3.378218 32 H 3.882766 1.079699 2.473615 3.420655 4.961809 33 H 2.120540 3.432063 4.961263 1.077525 2.426918 34 H 4.172879 4.486613 3.439733 4.992143 4.531765 35 Cl 4.906825 4.160838 3.534891 5.251962 5.554183 36 H 4.486731 6.434940 5.483838 5.774002 4.014376 37 O 3.630809 2.313635 4.432489 2.412864 4.515828 38 C 4.200263 3.660794 5.745048 2.835946 4.845030 39 H 5.244222 4.326522 6.446785 3.887350 5.923185 40 H 4.134398 4.036798 6.031947 2.826075 4.648053 41 H 4.128960 4.022502 6.002829 2.825746 4.645284 31 32 33 34 35 31 C 0.000000 32 H 2.148702 0.000000 33 H 2.170762 4.308998 0.000000 34 H 5.129918 5.060063 5.818118 0.000000 35 Cl 4.916870 4.365827 6.084834 1.967437 0.000000 36 H 6.641538 7.354722 6.294061 3.581766 5.515416 37 O 1.320185 2.511777 2.701999 6.222524 5.700317 38 C 2.395564 3.951495 2.535565 7.185152 6.754674 39 H 3.239741 4.372096 3.615456 8.006466 7.368285 40 H 2.722816 4.453248 2.334270 7.622454 7.429079 41 H 2.717086 4.435041 2.344810 6.895587 6.495820 36 37 38 39 40 36 H 0.000000 37 O 7.908169 0.000000 38 C 8.526255 1.439938 0.000000 39 H 9.557620 2.017025 1.083748 0.000000 40 H 8.545922 2.085351 1.088281 1.780438 0.000000 41 H 8.186003 2.084288 1.088379 1.780597 1.789494 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3895117 0.1589778 0.1218670 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1901.0073448284 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1900.9161198144 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53965 LenP2D= 109356. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.00D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000360 -0.001074 -0.001881 Rot= 1.000000 0.000519 0.000044 -0.000097 Ang= 0.06 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 27054027. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 2991. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2996 761. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 2991. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2621 2139. Error on total polarization charges = 0.01952 SCF Done: E(RB3LYP) = -1383.68710641 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.60211951D+02 **** Warning!!: The smallest alpha delta epsilon is 0.96800563D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41715 -19.20757 -19.15007 -19.14163 -10.29400 Alpha occ. eigenvalues -- -10.25755 -10.24696 -10.24172 -10.23707 -10.22795 Alpha occ. eigenvalues -- -10.22589 -10.22154 -10.22000 -10.21359 -10.21063 Alpha occ. eigenvalues -- -10.20464 -10.19578 -10.18308 -10.17849 -10.17738 Alpha occ. eigenvalues -- -10.17322 -10.17128 -9.34993 -7.10626 -7.10554 Alpha occ. eigenvalues -- -7.10549 -1.12015 -1.05888 -1.05367 -0.90562 Alpha occ. eigenvalues -- -0.86187 -0.85165 -0.80311 -0.79717 -0.78790 Alpha occ. eigenvalues -- -0.75390 -0.74395 -0.72977 -0.70923 -0.69048 Alpha occ. eigenvalues -- -0.65739 -0.63883 -0.62923 -0.61119 -0.60800 Alpha occ. eigenvalues -- -0.57804 -0.57054 -0.54636 -0.54544 -0.52808 Alpha occ. eigenvalues -- -0.51155 -0.50380 -0.49791 -0.49084 -0.47922 Alpha occ. eigenvalues -- -0.47511 -0.46703 -0.45480 -0.44443 -0.44382 Alpha occ. eigenvalues -- -0.43574 -0.43254 -0.42513 -0.42097 -0.41494 Alpha occ. eigenvalues -- -0.40274 -0.39524 -0.38761 -0.37891 -0.37349 Alpha occ. eigenvalues -- -0.36809 -0.36229 -0.35760 -0.34675 -0.34244 Alpha occ. eigenvalues -- -0.33838 -0.30206 -0.28239 -0.27580 -0.25908 Alpha occ. eigenvalues -- -0.25562 -0.25014 -0.24924 -0.23142 Alpha virt. eigenvalues -- -0.13462 -0.04335 -0.01872 -0.00777 -0.00279 Alpha virt. eigenvalues -- 0.03148 0.04146 0.04492 0.05067 0.05701 Alpha virt. eigenvalues -- 0.06483 0.07274 0.07546 0.08614 0.08783 Alpha virt. eigenvalues -- 0.09209 0.09630 0.09790 0.10449 0.10968 Alpha virt. eigenvalues -- 0.11350 0.11739 0.12152 0.12301 0.12945 Alpha virt. eigenvalues -- 0.13477 0.13994 0.14384 0.14609 0.15306 Alpha virt. eigenvalues -- 0.16181 0.16634 0.17236 0.17832 0.18305 Alpha virt. eigenvalues -- 0.18849 0.19552 0.19795 0.19990 0.20378 Alpha virt. eigenvalues -- 0.21251 0.21302 0.21582 0.21922 0.22667 Alpha virt. eigenvalues -- 0.22996 0.23110 0.23772 0.24315 0.24695 Alpha virt. eigenvalues -- 0.24990 0.25469 0.25797 0.27020 0.27264 Alpha virt. eigenvalues -- 0.27702 0.27983 0.28592 0.29095 0.29684 Alpha virt. eigenvalues -- 0.30217 0.30820 0.31089 0.32069 0.32170 Alpha virt. eigenvalues -- 0.32508 0.33474 0.33480 0.33620 0.34102 Alpha virt. eigenvalues -- 0.34634 0.35206 0.35305 0.35666 0.36245 Alpha virt. eigenvalues -- 0.36766 0.37163 0.37371 0.37618 0.38194 Alpha virt. eigenvalues -- 0.38605 0.38765 0.39263 0.39502 0.39795 Alpha virt. eigenvalues -- 0.40255 0.40676 0.41026 0.41226 0.41673 Alpha virt. eigenvalues -- 0.42325 0.42418 0.42802 0.42941 0.43379 Alpha virt. eigenvalues -- 0.43637 0.44145 0.44229 0.44548 0.45058 Alpha virt. eigenvalues -- 0.45506 0.45850 0.46225 0.46417 0.46880 Alpha virt. eigenvalues -- 0.46970 0.47673 0.48435 0.48501 0.48953 Alpha virt. eigenvalues -- 0.49601 0.49883 0.50054 0.50361 0.50872 Alpha virt. eigenvalues -- 0.51498 0.52118 0.52360 0.53263 0.53737 Alpha virt. eigenvalues -- 0.54118 0.55096 0.55748 0.57147 0.57925 Alpha virt. eigenvalues -- 0.58257 0.59052 0.59382 0.59862 0.60504 Alpha virt. eigenvalues -- 0.60724 0.61206 0.61524 0.62142 0.62916 Alpha virt. eigenvalues -- 0.63247 0.63891 0.64535 0.65438 0.66082 Alpha virt. eigenvalues -- 0.66538 0.66797 0.67108 0.67595 0.68047 Alpha virt. eigenvalues -- 0.68092 0.68762 0.69485 0.70635 0.71273 Alpha virt. eigenvalues -- 0.71809 0.72185 0.72388 0.73556 0.74122 Alpha virt. eigenvalues -- 0.74731 0.75260 0.76108 0.76500 0.76704 Alpha virt. eigenvalues -- 0.77558 0.78461 0.78785 0.79129 0.79867 Alpha virt. eigenvalues -- 0.80337 0.81162 0.81734 0.82079 0.83013 Alpha virt. eigenvalues -- 0.83575 0.84285 0.84999 0.85333 0.86288 Alpha virt. eigenvalues -- 0.86592 0.87654 0.88149 0.88911 0.89316 Alpha virt. eigenvalues -- 0.90250 0.90983 0.91407 0.91884 0.92383 Alpha virt. eigenvalues -- 0.92992 0.93484 0.94226 0.94523 0.94872 Alpha virt. eigenvalues -- 0.95521 0.96274 0.96438 0.97257 0.97494 Alpha virt. eigenvalues -- 0.98126 0.98511 0.98974 0.99767 1.00376 Alpha virt. eigenvalues -- 1.00704 1.01592 1.01908 1.02271 1.03340 Alpha virt. eigenvalues -- 1.04076 1.04536 1.04899 1.05273 1.06487 Alpha virt. eigenvalues -- 1.06652 1.07156 1.07768 1.08170 1.08934 Alpha virt. eigenvalues -- 1.10143 1.10356 1.11389 1.11579 1.13370 Alpha virt. eigenvalues -- 1.13776 1.14412 1.14853 1.15667 1.15966 Alpha virt. eigenvalues -- 1.17108 1.17635 1.18205 1.18718 1.19362 Alpha virt. eigenvalues -- 1.19869 1.20213 1.21204 1.21540 1.21949 Alpha virt. eigenvalues -- 1.22626 1.23811 1.24055 1.24496 1.25046 Alpha virt. eigenvalues -- 1.26139 1.26734 1.26815 1.28257 1.29339 Alpha virt. eigenvalues -- 1.29934 1.30210 1.30666 1.31693 1.31901 Alpha virt. eigenvalues -- 1.32114 1.32508 1.33040 1.34073 1.34368 Alpha virt. eigenvalues -- 1.34884 1.35594 1.35787 1.36646 1.37516 Alpha virt. eigenvalues -- 1.37655 1.37923 1.38712 1.38917 1.39141 Alpha virt. eigenvalues -- 1.39624 1.40537 1.41126 1.42006 1.42683 Alpha virt. eigenvalues -- 1.43239 1.43498 1.44720 1.45437 1.45601 Alpha virt. eigenvalues -- 1.46235 1.47345 1.47624 1.48259 1.49244 Alpha virt. eigenvalues -- 1.49424 1.50384 1.50571 1.51164 1.51878 Alpha virt. eigenvalues -- 1.52634 1.53115 1.53522 1.54187 1.54942 Alpha virt. eigenvalues -- 1.55549 1.56347 1.57324 1.57555 1.58535 Alpha virt. eigenvalues -- 1.58986 1.59481 1.59671 1.61708 1.62323 Alpha virt. eigenvalues -- 1.63025 1.64061 1.64453 1.65135 1.65636 Alpha virt. eigenvalues -- 1.66479 1.66930 1.67408 1.68191 1.68653 Alpha virt. eigenvalues -- 1.69844 1.71548 1.72855 1.73075 1.73427 Alpha virt. eigenvalues -- 1.75099 1.76121 1.76506 1.77872 1.78514 Alpha virt. eigenvalues -- 1.79817 1.81160 1.81494 1.82270 1.83483 Alpha virt. eigenvalues -- 1.83713 1.84381 1.85066 1.85767 1.86778 Alpha virt. eigenvalues -- 1.87747 1.88107 1.89438 1.89708 1.90207 Alpha virt. eigenvalues -- 1.90720 1.91424 1.92578 1.93863 1.94499 Alpha virt. eigenvalues -- 1.96103 1.97069 1.97529 1.97680 1.99614 Alpha virt. eigenvalues -- 1.99972 2.00414 2.02777 2.03332 2.03980 Alpha virt. eigenvalues -- 2.04360 2.05095 2.06508 2.07344 2.07721 Alpha virt. eigenvalues -- 2.09593 2.10886 2.12050 2.12493 2.13626 Alpha virt. eigenvalues -- 2.14010 2.14965 2.16043 2.16487 2.16816 Alpha virt. eigenvalues -- 2.17371 2.18038 2.18612 2.18703 2.19353 Alpha virt. eigenvalues -- 2.20358 2.21420 2.21744 2.23317 2.24123 Alpha virt. eigenvalues -- 2.25050 2.25970 2.26356 2.27545 2.28138 Alpha virt. eigenvalues -- 2.28974 2.30476 2.30548 2.31867 2.33028 Alpha virt. eigenvalues -- 2.33902 2.34209 2.34902 2.36821 2.37048 Alpha virt. eigenvalues -- 2.37602 2.38881 2.40435 2.41239 2.41841 Alpha virt. eigenvalues -- 2.43156 2.45250 2.46211 2.48249 2.49329 Alpha virt. eigenvalues -- 2.50042 2.50748 2.52474 2.53717 2.54403 Alpha virt. eigenvalues -- 2.55032 2.56569 2.57659 2.58419 2.59291 Alpha virt. eigenvalues -- 2.60378 2.62062 2.63359 2.64376 2.64943 Alpha virt. eigenvalues -- 2.65448 2.66480 2.66588 2.67615 2.68560 Alpha virt. eigenvalues -- 2.68804 2.70390 2.70683 2.71372 2.71942 Alpha virt. eigenvalues -- 2.72561 2.73613 2.74187 2.74562 2.75064 Alpha virt. eigenvalues -- 2.76045 2.76275 2.76457 2.76664 2.78026 Alpha virt. eigenvalues -- 2.78370 2.78787 2.80268 2.80408 2.81483 Alpha virt. eigenvalues -- 2.82370 2.83050 2.83349 2.83964 2.84528 Alpha virt. eigenvalues -- 2.85373 2.85722 2.86048 2.86280 2.86627 Alpha virt. eigenvalues -- 2.87868 2.88343 2.89608 2.90115 2.90856 Alpha virt. eigenvalues -- 2.91751 2.91957 2.92304 2.92971 2.93549 Alpha virt. eigenvalues -- 2.95485 2.95800 2.96271 2.96655 2.97572 Alpha virt. eigenvalues -- 2.97886 2.98482 2.98997 2.99739 3.00695 Alpha virt. eigenvalues -- 3.00942 3.01728 3.02149 3.02442 3.02986 Alpha virt. eigenvalues -- 3.03300 3.03458 3.03797 3.04604 3.05252 Alpha virt. eigenvalues -- 3.05851 3.06540 3.07092 3.07214 3.07662 Alpha virt. eigenvalues -- 3.07912 3.09552 3.10013 3.10189 3.11288 Alpha virt. eigenvalues -- 3.12309 3.12713 3.13250 3.13441 3.13854 Alpha virt. eigenvalues -- 3.14286 3.15110 3.15785 3.16248 3.16661 Alpha virt. eigenvalues -- 3.17570 3.17769 3.17957 3.19447 3.20458 Alpha virt. eigenvalues -- 3.20825 3.21102 3.21462 3.22204 3.22470 Alpha virt. eigenvalues -- 3.23731 3.24197 3.24995 3.25317 3.26864 Alpha virt. eigenvalues -- 3.26898 3.27394 3.27715 3.28179 3.28564 Alpha virt. eigenvalues -- 3.29237 3.30154 3.30262 3.30916 3.31434 Alpha virt. eigenvalues -- 3.32415 3.33716 3.33819 3.34397 3.34935 Alpha virt. eigenvalues -- 3.35450 3.36275 3.36932 3.37323 3.38352 Alpha virt. eigenvalues -- 3.38825 3.39846 3.40100 3.40143 3.41610 Alpha virt. eigenvalues -- 3.42392 3.42861 3.44314 3.44457 3.44940 Alpha virt. eigenvalues -- 3.45075 3.45660 3.45887 3.46502 3.47319 Alpha virt. eigenvalues -- 3.48444 3.48951 3.49812 3.50003 3.50141 Alpha virt. eigenvalues -- 3.51068 3.51597 3.51791 3.52656 3.52882 Alpha virt. eigenvalues -- 3.54057 3.54829 3.55227 3.55826 3.57218 Alpha virt. eigenvalues -- 3.58175 3.59016 3.59392 3.59849 3.60773 Alpha virt. eigenvalues -- 3.61626 3.62015 3.62661 3.63180 3.64766 Alpha virt. eigenvalues -- 3.65019 3.65831 3.66936 3.67557 3.67887 Alpha virt. eigenvalues -- 3.69362 3.69470 3.70270 3.70836 3.71712 Alpha virt. eigenvalues -- 3.72317 3.73193 3.73673 3.74504 3.75391 Alpha virt. eigenvalues -- 3.76084 3.76583 3.77391 3.77513 3.78559 Alpha virt. eigenvalues -- 3.79141 3.79913 3.80183 3.80660 3.80937 Alpha virt. eigenvalues -- 3.81352 3.82714 3.83213 3.84433 3.85039 Alpha virt. eigenvalues -- 3.85561 3.85993 3.86394 3.87229 3.87545 Alpha virt. eigenvalues -- 3.87641 3.88445 3.88824 3.89348 3.90670 Alpha virt. eigenvalues -- 3.91465 3.91710 3.91903 3.93173 3.94564 Alpha virt. eigenvalues -- 3.94901 3.96326 3.96376 3.97421 3.97737 Alpha virt. eigenvalues -- 3.98430 3.99037 3.99947 4.01285 4.02362 Alpha virt. eigenvalues -- 4.02839 4.03333 4.04006 4.05097 4.05474 Alpha virt. eigenvalues -- 4.06297 4.06725 4.07550 4.08667 4.09313 Alpha virt. eigenvalues -- 4.09609 4.09920 4.10548 4.11751 4.12241 Alpha virt. eigenvalues -- 4.12761 4.13748 4.14849 4.15318 4.15989 Alpha virt. eigenvalues -- 4.16928 4.17224 4.18755 4.19755 4.20069 Alpha virt. eigenvalues -- 4.20572 4.20897 4.21430 4.22519 4.23027 Alpha virt. eigenvalues -- 4.23223 4.23764 4.24692 4.24947 4.25024 Alpha virt. eigenvalues -- 4.26037 4.27335 4.27523 4.27780 4.28675 Alpha virt. eigenvalues -- 4.29576 4.29627 4.31011 4.31484 4.32826 Alpha virt. eigenvalues -- 4.33373 4.33958 4.35008 4.35583 4.37255 Alpha virt. eigenvalues -- 4.37973 4.38247 4.38628 4.40576 4.41506 Alpha virt. eigenvalues -- 4.43355 4.43698 4.44432 4.45309 4.47385 Alpha virt. eigenvalues -- 4.48738 4.49481 4.49729 4.50657 4.51398 Alpha virt. eigenvalues -- 4.52151 4.52429 4.53064 4.53833 4.55188 Alpha virt. eigenvalues -- 4.56295 4.57405 4.59503 4.60520 4.61582 Alpha virt. eigenvalues -- 4.61793 4.63918 4.64516 4.65518 4.66386 Alpha virt. eigenvalues -- 4.68087 4.68479 4.68697 4.70467 4.70841 Alpha virt. eigenvalues -- 4.71198 4.71493 4.72383 4.72935 4.73305 Alpha virt. eigenvalues -- 4.74537 4.75935 4.76595 4.77272 4.78862 Alpha virt. eigenvalues -- 4.80361 4.80893 4.81486 4.82739 4.85978 Alpha virt. eigenvalues -- 4.86405 4.88413 4.88968 4.90346 4.90879 Alpha virt. eigenvalues -- 4.91248 4.93369 4.94029 4.95589 4.95877 Alpha virt. eigenvalues -- 4.96609 4.97392 4.97657 4.99670 5.00096 Alpha virt. eigenvalues -- 5.01759 5.02269 5.03095 5.04571 5.05093 Alpha virt. eigenvalues -- 5.07550 5.10646 5.11606 5.12320 5.12799 Alpha virt. eigenvalues -- 5.14162 5.14580 5.16838 5.17309 5.18406 Alpha virt. eigenvalues -- 5.19497 5.20345 5.22296 5.23017 5.24870 Alpha virt. eigenvalues -- 5.25665 5.26354 5.27191 5.29439 5.30216 Alpha virt. eigenvalues -- 5.30482 5.31674 5.32234 5.33853 5.34823 Alpha virt. eigenvalues -- 5.35247 5.36502 5.37896 5.38214 5.40366 Alpha virt. eigenvalues -- 5.42255 5.42893 5.44757 5.45497 5.47869 Alpha virt. eigenvalues -- 5.50388 5.51797 5.52588 5.53218 5.54508 Alpha virt. eigenvalues -- 5.54881 5.55877 5.57872 5.59136 5.60716 Alpha virt. eigenvalues -- 5.61416 5.63873 5.64382 5.66700 5.68511 Alpha virt. eigenvalues -- 5.69406 5.70631 5.73273 5.75456 5.76266 Alpha virt. eigenvalues -- 5.79084 5.81508 5.84578 5.87186 5.89046 Alpha virt. eigenvalues -- 5.93469 5.94143 5.98009 6.01408 6.05817 Alpha virt. eigenvalues -- 6.05905 6.09526 6.10372 6.20629 6.22499 Alpha virt. eigenvalues -- 6.25527 6.31545 6.33433 6.41823 6.43256 Alpha virt. eigenvalues -- 6.49494 6.58454 6.66524 6.68807 6.78704 Alpha virt. eigenvalues -- 6.81979 6.84488 6.85883 6.88843 6.90635 Alpha virt. eigenvalues -- 6.91166 6.93118 7.12716 7.16466 7.27919 Alpha virt. eigenvalues -- 7.28476 7.41854 7.47158 7.48961 7.57644 Alpha virt. eigenvalues -- 8.13152 8.13238 8.16942 8.19512 8.27260 Alpha virt. eigenvalues -- 10.78280 10.82128 10.97207 22.64786 22.80076 Alpha virt. eigenvalues -- 23.00583 23.06172 23.11459 23.13639 23.14956 Alpha virt. eigenvalues -- 23.20481 23.22485 23.25731 23.27959 23.30795 Alpha virt. eigenvalues -- 23.35137 23.41181 23.49845 23.55516 24.02193 Alpha virt. eigenvalues -- 24.05877 24.82707 44.24728 44.31341 44.43456 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.339995 0.026882 0.257646 -0.272573 0.143790 0.301830 2 C 0.026882 6.415328 -0.443602 0.344196 -0.292728 0.157193 3 C 0.257646 -0.443602 5.873683 -0.027850 0.300743 -0.278698 4 C -0.272573 0.344196 -0.027850 5.513450 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0.000048 -0.000129 0.000012 0.000005 2 C 0.002031 -0.001741 -0.000999 0.000054 -0.000155 -0.000191 3 C -0.001773 0.003186 0.000406 0.000052 -0.000114 0.000191 4 C 0.000347 0.000258 -0.000340 0.001469 -0.000048 0.000005 5 C -0.000099 -0.000011 0.000080 -0.000185 0.000004 -0.000000 6 C 0.000061 -0.000003 -0.000020 0.000048 -0.000001 -0.000000 7 C -0.001141 -0.001898 0.000273 0.000141 -0.000065 -0.000644 8 O 0.000052 0.000093 -0.000000 0.000002 -0.000000 -0.000027 9 C -0.000030 -0.000059 -0.000001 0.000011 -0.000043 0.000084 10 C 0.001398 -0.002283 0.000120 0.000061 0.000373 -0.000529 11 C 0.009849 -0.025393 -0.003196 0.000572 -0.001973 -0.000742 12 C -0.003759 -0.091853 -0.035934 -0.005401 0.015756 -0.001773 13 O 0.003685 -0.001452 0.000548 -0.000632 -0.000048 -0.000024 14 H -0.000000 0.000003 0.000000 -0.000000 0.000000 0.000001 15 H 0.000552 -0.000009 -0.000221 0.000154 -0.000007 -0.000000 16 H -0.000003 0.000000 0.000000 -0.000002 0.000000 0.000000 17 H 0.000233 0.000324 -0.000009 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-0.002586 34 H -0.000569 0.000367 0.000859 -0.000886 -0.000030 0.000068 35 Cl -0.039847 0.001943 0.029762 0.010965 0.000854 0.000041 36 H 0.000079 0.001047 -0.000023 0.000003 0.000028 0.000301 37 O 0.001739 0.013171 -0.050089 -0.000135 -0.081331 -0.000070 38 C -0.000294 -0.005778 0.001846 0.000022 -0.007327 -0.000083 39 H 0.000108 0.000501 -0.001081 0.000000 -0.000911 0.000002 40 H -0.000414 -0.002501 0.002671 -0.000003 0.004461 -0.000028 41 H -0.000058 -0.001428 0.001369 -0.000001 0.003581 0.000004 31 32 33 34 35 36 1 C -0.000004 0.000000 0.000000 0.001215 -0.000533 0.005110 2 C 0.000078 -0.000004 0.000000 0.009086 0.000868 -0.073857 3 C 0.000060 0.000001 -0.000003 -0.027890 -0.005769 0.005182 4 C 0.000031 -0.000003 -0.000000 -0.014104 -0.005860 0.000452 5 C -0.000004 0.000001 0.000000 0.004159 -0.005727 -0.000387 6 C 0.000001 -0.000000 -0.000000 -0.000836 0.000617 0.000666 7 C -0.000039 0.000000 0.000002 -0.004740 0.001018 0.387836 8 O 0.000000 -0.000000 0.000000 -0.000004 -0.000000 -0.026059 9 C -0.000002 0.000000 0.000000 -0.000024 0.000002 0.001255 10 C 0.000080 -0.000003 -0.000007 0.000028 0.000001 0.007154 11 C -0.000356 0.000021 0.000140 -0.001064 0.000067 -0.014682 12 C -0.001296 -0.000602 -0.000670 0.003184 -0.014781 0.000650 13 O 0.000091 -0.000000 -0.000001 0.317754 -0.054048 0.006842 14 H -0.000000 0.000000 0.000000 0.000041 -0.000002 0.001390 15 H 0.000017 -0.000004 -0.000000 -0.000041 0.040841 0.000080 16 H -0.000000 0.000000 0.000000 -0.000013 -0.000179 0.000000 17 H -0.000010 0.000000 0.000002 0.000000 0.000000 -0.000352 18 H 0.000015 -0.000001 -0.000001 0.000003 -0.000001 0.000486 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.001419 20 H -0.000039 -0.000000 0.000023 -0.000181 -0.000002 -0.009316 21 H 0.000000 -0.000000 -0.000000 -0.000008 0.000002 0.000012 22 H 0.000002 -0.000000 -0.000001 0.000001 -0.000000 0.003732 23 H 0.000423 -0.000065 0.000001 -0.000191 -0.000804 0.000589 24 C -0.118366 0.013138 0.007473 0.000207 0.024572 -0.000343 25 C 0.076078 -0.032897 0.000049 -0.000569 -0.039847 0.000079 26 C 0.129943 -0.005986 -0.023235 0.000367 0.001943 0.001047 27 C 0.273697 0.437920 0.003149 0.000859 0.029762 -0.000023 28 H 0.013817 -0.006884 0.000024 -0.000886 0.010965 0.000003 29 C 0.189983 0.016217 0.431263 -0.000030 0.000854 0.000028 30 H 0.000843 0.000056 -0.002586 0.000068 0.000041 0.000301 31 C 4.897691 -0.068831 -0.037511 -0.000194 -0.006018 0.000011 32 H -0.068831 0.484222 -0.000016 0.000017 0.000865 -0.000000 33 H -0.037511 -0.000016 0.469592 -0.000001 0.000010 -0.000002 34 H -0.000194 0.000017 -0.000001 0.392863 0.088679 0.000236 35 Cl -0.006018 0.000865 0.000010 0.088679 17.756160 0.000014 36 H 0.000011 -0.000000 -0.000002 0.000236 0.000014 0.590613 37 O 0.404885 0.010452 -0.007669 -0.000000 -0.000010 0.000000 38 C -0.055725 -0.000440 0.003538 -0.000000 -0.000012 0.000000 39 H 0.003152 -0.000213 -0.000496 -0.000000 0.000000 0.000000 40 H -0.008323 0.000161 0.001502 0.000000 0.000000 0.000000 41 H -0.007262 0.000123 0.000990 -0.000000 -0.000000 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 0.000000 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 8 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 9 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000000 -0.000000 -0.000001 0.000001 12 C 0.000085 0.000079 -0.000001 0.000008 -0.000008 13 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 0.000000 0.000000 -0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 -0.000000 -0.000000 0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.001980 0.000804 -0.000075 0.000384 0.000127 25 C 0.001739 -0.000294 0.000108 -0.000414 -0.000058 26 C 0.013171 -0.005778 0.000501 -0.002501 -0.001428 27 C -0.050089 0.001846 -0.001081 0.002671 0.001369 28 H -0.000135 0.000022 0.000000 -0.000003 -0.000001 29 C -0.081331 -0.007327 -0.000911 0.004461 0.003581 30 H -0.000070 -0.000083 0.000002 -0.000028 0.000004 31 C 0.404885 -0.055725 0.003152 -0.008323 -0.007262 32 H 0.010452 -0.000440 -0.000213 0.000161 0.000123 33 H -0.007669 0.003538 -0.000496 0.001502 0.000990 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000010 -0.000012 0.000000 0.000000 -0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.810623 0.230269 -0.027163 -0.036414 -0.036158 38 C 0.230269 4.764218 0.404161 0.409013 0.409951 39 H -0.027163 0.404161 0.516912 -0.018807 -0.018487 40 H -0.036414 0.409013 -0.018807 0.539843 -0.031696 41 H -0.036158 0.409951 -0.018487 -0.031696 0.537586 Mulliken charges: 1 1 C -0.183701 2 C -0.046564 3 C 0.162330 4 C -0.183838 5 C -0.139479 6 C -0.182233 7 C 0.212360 8 O -0.368478 9 C 0.025983 10 C -0.180699 11 C 0.025758 12 C 0.095159 13 O -0.388701 14 H 0.147561 15 H 0.108219 16 H 0.148433 17 H 0.109739 18 H 0.103271 19 H 0.098742 20 H 0.084761 21 H 0.144746 22 H 0.089913 23 H 0.177230 24 C 0.000754 25 C -0.061061 26 C -0.147274 27 C -0.188517 28 H 0.142549 29 C -0.148495 30 H 0.160806 31 C 0.313083 32 H 0.152753 33 H 0.154437 34 H 0.232007 35 Cl -0.823688 36 H 0.112672 37 O -0.230204 38 C -0.154242 39 H 0.142399 40 H 0.140145 41 H 0.141366 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036140 2 C -0.046564 3 C 0.162330 4 C -0.075619 5 C 0.008955 6 C -0.037487 7 C 0.325032 8 O -0.368478 9 C 0.214637 10 C 0.032310 11 C 0.110519 12 C 0.272389 13 O -0.156694 24 C 0.000754 25 C 0.081488 26 C 0.013532 27 C -0.035765 29 C 0.005942 31 C 0.313083 35 Cl -0.823688 37 O -0.230204 38 C 0.269668 Electronic spatial extent (au): = 8764.3788 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.1724 Y= 16.7091 Z= 3.5178 Tot= 18.9303 Quadrupole moment (field-independent basis, Debye-Ang): XX= -92.7873 YY= -176.6014 ZZ= -136.1708 XY= -14.3756 XZ= 12.0798 YZ= -13.8748 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 42.3992 YY= -41.4149 ZZ= -0.9843 XY= -14.3756 XZ= 12.0798 YZ= -13.8748 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -368.3821 YYY= 413.1635 ZZZ= 29.4680 XYY= 44.2211 XXY= 83.3674 XXZ= 0.4854 XZZ= -26.1401 YZZ= 70.2254 YYZ= 55.7648 XYZ= 19.8810 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5957.9097 YYYY= -3977.8258 ZZZZ= -604.4667 XXXY= -170.0586 XXXZ= 407.8371 YYYX= -188.8572 YYYZ= -143.5280 ZZZX= -30.5602 ZZZY= -5.4629 XXYY= -1847.1460 XXZZ= -1392.9131 YYZZ= -672.7035 XXYZ= -37.7498 YYXZ= 6.5217 ZZXY= -3.1247 N-N= 1.900916119814D+03 E-N=-7.047335253818D+03 KE= 1.378343216296D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 591.452 31.717 366.841 27.431 -33.486 285.376 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53965 LenP2D= 109356. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016146 0.000021626 -0.000012606 2 6 -0.000011693 -0.000001209 -0.000017613 3 6 0.000004552 -0.000008293 0.000006888 4 6 0.000014078 0.000016496 0.000026638 5 6 0.000005734 0.000040963 0.000030142 6 6 -0.000011776 0.000049180 0.000009623 7 6 -0.000016148 -0.000003811 -0.000042135 8 8 -0.000142913 0.000069521 -0.000037211 9 6 0.000075002 -0.000013246 -0.000037770 10 6 0.000041941 -0.000053044 0.000021002 11 6 -0.000003492 0.000018508 0.000003234 12 6 -0.000008777 -0.000001437 -0.000006012 13 8 0.000011483 -0.000038122 0.000004382 14 1 -0.000028223 0.000029575 -0.000028718 15 1 0.000027932 0.000008284 0.000042349 16 1 0.000012009 0.000057190 0.000047994 17 1 0.000102810 -0.000061040 0.000061751 18 1 0.000052204 -0.000058337 -0.000046849 19 1 0.000029355 -0.000105661 -0.000052783 20 1 0.000005185 0.000025838 0.000044005 21 1 -0.000015871 0.000066762 0.000013681 22 1 0.000055260 -0.000035158 0.000109269 23 1 -0.000013657 -0.000013882 -0.000022795 24 6 -0.000014212 -0.000001079 -0.000010000 25 6 -0.000006342 -0.000013105 -0.000029904 26 6 -0.000008030 0.000017485 0.000006818 27 6 -0.000014100 -0.000014600 -0.000033554 28 1 -0.000011336 -0.000026044 -0.000043041 29 6 -0.000015176 0.000016379 0.000005184 30 1 -0.000013219 0.000027621 0.000024047 31 6 -0.000006452 0.000002054 -0.000015976 32 1 -0.000007607 -0.000025035 -0.000048882 33 1 -0.000009725 0.000029414 0.000018703 34 1 0.000016575 -0.000031867 0.000008990 35 17 0.000026984 -0.000044224 0.000029813 36 1 -0.000049416 -0.000032546 0.000001785 37 8 -0.000011962 0.000004628 -0.000024803 38 6 -0.000009689 0.000020750 -0.000007460 39 1 -0.000009914 0.000012834 -0.000012951 40 1 -0.000011113 0.000005672 0.000016458 41 1 -0.000014115 0.000040963 -0.000001695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142913 RMS 0.000035268 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 40 Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09989 NET REACTION COORDINATE UP TO THIS POINT = 5.39543 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.059959 -0.255844 0.351074 2 6 0 2.862257 -0.304603 -0.351844 3 6 0 2.208432 -1.536622 -0.491640 4 6 0 2.743292 -2.694592 0.067891 5 6 0 3.945555 -2.624290 0.761184 6 6 0 4.606154 -1.408885 0.906737 7 6 0 2.233223 0.904678 -0.993906 8 8 0 3.084163 2.043073 -0.881946 9 6 0 2.417319 3.122991 -0.225397 10 6 0 1.292073 2.481759 0.571509 11 6 0 0.851450 1.358972 -0.401854 12 6 0 0.072160 0.347024 0.310229 13 8 0 1.028122 -1.511932 -1.157495 14 1 0 4.561724 0.694821 0.454791 15 1 0 2.211586 -3.629191 -0.042365 16 1 0 4.364144 -3.524925 1.190187 17 1 0 0.477224 3.164704 0.797605 18 1 0 1.667592 2.056146 1.501728 19 1 0 3.140974 3.643199 0.400062 20 1 0 0.278293 1.809350 -1.207786 21 1 0 5.540455 -1.358102 1.448392 22 1 0 2.019332 3.822493 -0.966594 23 1 0 0.622577 -0.242757 1.032977 24 6 0 -1.296042 0.159463 0.282171 25 6 0 -1.870347 -0.806740 1.163708 26 6 0 -2.166511 0.867811 -0.594115 27 6 0 -3.212312 -1.033876 1.181260 28 1 0 -1.216778 -1.362963 1.819613 29 6 0 -3.512245 0.635959 -0.592800 30 1 0 -1.762430 1.597954 -1.278270 31 6 0 -4.052826 -0.319984 0.299117 32 1 0 -3.658012 -1.761152 1.843202 33 1 0 -4.152844 1.178365 -1.268440 34 1 0 0.485565 -2.340513 -0.999527 35 17 0 -0.740793 -3.839346 -0.649711 36 1 0 2.067752 0.690773 -2.052057 37 8 0 -5.337936 -0.613409 0.370375 38 6 0 -6.282993 0.038357 -0.498861 39 1 0 -7.246731 -0.384295 -0.239869 40 1 0 -6.284719 1.111760 -0.319574 41 1 0 -6.047852 -0.175629 -1.539759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389590 0.000000 3 C 2.403895 1.401749 0.000000 4 C 2.785911 2.429481 1.392855 0.000000 5 C 2.406411 2.791650 2.402120 1.389617 0.000000 6 C 1.391616 2.417569 2.778640 2.413910 1.390966 7 C 2.548087 1.506747 2.492555 3.787126 4.297212 8 O 2.785235 2.416989 3.705868 4.843951 5.022564 9 C 3.800936 3.458665 4.671885 5.834085 6.028274 10 C 3.899264 3.328945 4.256453 5.399471 5.757489 11 C 3.670022 2.610235 3.199051 4.497900 5.176149 12 C 4.033319 2.940680 2.958847 4.055256 4.902576 13 O 3.611866 2.338967 1.355399 2.417036 3.664708 14 H 1.079948 2.130187 3.378320 3.865812 3.389695 15 H 3.866620 3.401770 2.140258 1.080899 2.159205 16 H 3.388736 3.873499 3.380677 2.139197 1.081852 17 H 4.973482 4.364138 5.173171 6.324468 6.748562 18 H 3.520330 3.230494 4.144153 5.077650 5.257757 19 H 4.006178 4.028422 5.338100 6.358937 6.329231 20 H 4.582147 3.446492 3.928592 5.290470 6.081350 21 H 2.147312 3.394622 3.859789 3.393540 2.149231 22 H 4.746919 4.256919 5.383442 6.638273 6.946694 23 H 3.504391 2.633955 2.552152 3.382353 4.097286 24 C 5.372521 4.231877 3.969488 4.950532 5.954249 25 C 6.011022 4.994655 4.461989 5.103965 6.106572 26 C 6.397259 5.169309 4.993189 6.102060 7.168609 27 C 7.360739 6.307348 5.695245 6.282260 7.344450 28 H 5.588047 4.740662 4.135712 4.530333 5.418570 29 C 7.682739 6.448022 6.120171 7.117641 8.251138 30 H 6.323887 5.085835 5.119775 6.367074 7.387003 31 C 8.113205 6.945672 6.427197 7.202739 8.336512 32 H 8.003717 7.032330 6.317996 6.708184 7.728519 33 H 8.492934 7.228485 6.959915 8.021363 9.174074 34 H 4.352731 3.195792 1.967858 2.522317 3.892578 35 Cl 6.073738 5.056195 3.745058 3.736879 5.042703 36 H 3.261902 2.124320 2.723230 4.051077 4.736043 37 O 9.404714 8.237725 7.651344 8.350392 9.506817 38 C 10.381985 9.152860 8.636256 9.447965 10.644276 39 H 11.322851 10.109922 9.528450 10.258301 11.458052 40 H 10.456217 9.256041 8.898155 9.805275 10.944616 41 H 10.283459 8.989873 8.433095 9.285145 10.543171 6 7 8 9 10 6 C 0.000000 7 C 3.820447 0.000000 8 O 4.175148 1.425685 0.000000 9 C 5.158549 2.354870 1.428971 0.000000 10 C 5.121779 2.413188 2.348737 1.520663 0.000000 11 C 4.844713 1.570415 2.384007 2.365342 1.549915 12 C 4.898585 2.584945 3.656505 3.673236 2.472560 13 O 4.132068 2.705371 4.115980 4.927594 4.359896 14 H 2.152163 2.750396 2.405792 3.310157 3.727921 15 H 3.400663 4.632695 5.800075 6.757795 6.210158 16 H 2.148613 5.378891 6.077392 7.070275 6.775001 17 H 6.162603 3.376501 3.297737 2.193681 1.086973 18 H 4.582096 2.806066 2.772858 2.164072 1.089710 19 H 5.284602 3.204162 2.051140 1.088803 2.190153 20 H 5.792981 2.164701 2.834379 2.695584 2.155407 21 H 1.081151 4.692843 4.799150 5.712771 5.793290 22 H 6.129301 2.925772 2.075419 1.094107 2.166157 23 H 4.152670 2.831791 3.866698 4.016574 2.843267 24 C 6.138869 3.826151 4.908090 4.777988 3.489286 25 C 6.509506 4.942017 6.070692 5.979672 4.600633 26 C 7.301020 4.418014 5.388290 5.121844 3.990653 27 C 7.832267 6.176017 7.305479 7.137995 5.746388 28 H 5.894233 4.996057 6.115357 6.124745 4.757519 29 C 8.505198 5.765717 6.751012 6.440499 5.276747 30 H 7.373886 4.065309 4.883100 4.572152 3.678693 31 C 8.748305 6.533461 7.610227 7.347923 6.040853 32 H 8.324512 7.061337 8.207039 8.064962 6.642503 33 H 9.388573 6.397822 7.298724 6.930841 5.893333 34 H 4.634763 3.685865 5.097290 5.846437 5.135458 35 Cl 6.076143 5.609724 7.020476 7.656883 6.751319 36 H 4.427923 1.092162 2.056931 3.061792 3.269925 37 O 9.990264 7.841447 8.919470 8.628997 7.319667 38 C 11.074463 8.574469 9.586931 9.234998 8.031036 39 H 11.952212 9.596851 10.631639 10.280813 9.043438 40 H 11.245826 8.547101 9.431837 8.931931 7.751045 41 H 11.000641 8.369063 9.420671 9.179736 8.086635 11 12 13 14 15 11 C 0.000000 12 C 1.462325 0.000000 13 O 2.973936 2.554172 0.000000 14 H 3.865368 4.505335 4.467165 0.000000 15 H 5.182758 4.528990 2.669624 4.946452 0.000000 16 H 6.223027 5.847003 4.548933 4.287901 2.482652 17 H 2.199867 2.888068 5.098708 4.785497 7.061910 18 H 2.185352 2.624152 4.495728 3.365306 5.916351 19 H 3.332069 4.504493 5.784937 3.273295 7.344873 20 H 1.086682 2.117843 3.405244 4.728015 5.888426 21 H 5.726489 5.839959 5.213009 2.481864 4.296693 22 H 2.784208 4.183377 5.429091 4.273924 7.511242 23 H 2.162559 1.083128 2.563872 4.090260 3.892203 24 C 2.553123 1.381283 3.204362 5.884711 5.173266 25 C 3.814377 2.415145 3.779735 6.642949 5.107154 26 C 3.063706 2.469961 4.023214 6.811701 6.300412 27 C 4.974549 3.667879 4.866168 7.996986 6.136089 28 H 4.076937 2.619858 3.731614 6.283971 4.511810 29 C 4.427306 3.707681 5.054428 8.141860 7.159380 30 H 2.767234 2.730179 4.180090 6.619220 6.681565 31 C 5.230887 4.178580 5.418347 8.675513 7.092977 32 H 5.925429 4.550670 5.570112 8.690429 6.441825 33 H 5.081983 4.586282 5.838871 8.896462 8.069810 34 H 3.765272 3.018148 1.002930 5.286148 2.357117 35 Cl 5.442351 4.371278 2.967114 7.063659 3.021519 36 H 2.156166 3.111422 2.594798 3.536127 4.766722 37 O 6.541798 5.495014 6.608208 9.986083 8.140060 38 C 7.256288 6.413881 7.502639 10.906342 9.263756 39 H 8.285274 7.375879 8.401595 11.877990 10.001406 40 H 7.140924 6.433614 7.814315 10.882040 9.733481 41 H 7.158924 6.414839 7.211188 10.830466 9.076761 16 17 18 19 20 16 H 0.000000 17 H 7.746831 0.000000 18 H 6.206191 1.772474 0.000000 19 H 7.314536 2.735427 2.429662 0.000000 20 H 7.134350 2.428611 3.054919 3.760734 0.000000 21 H 2.479012 6.820235 5.163236 5.645309 6.691666 22 H 8.008395 2.433759 3.055538 1.777070 2.672477 23 H 4.979624 3.418672 2.568412 4.673709 3.057891 24 C 6.814464 3.527268 3.723957 5.642466 2.724084 25 C 6.801331 4.627903 4.563703 6.745253 4.133348 26 C 8.070274 3.768546 4.528250 6.071290 2.690754 27 C 7.975468 5.602495 5.784843 7.927770 5.096646 28 H 6.018051 4.941043 4.484523 6.787251 4.632921 29 C 9.084574 4.923783 5.764953 7.368486 4.015374 30 H 8.358952 3.432202 4.438849 5.571642 2.052853 31 C 9.050471 5.736976 6.309949 8.213877 5.056027 32 H 8.239679 6.515943 6.561283 8.804310 6.127929 33 H 10.035182 5.445330 6.505522 7.877760 4.476248 34 H 4.608802 5.791128 5.194620 6.694390 4.160252 35 Cl 5.435482 7.254999 6.722042 8.494623 5.766954 36 H 5.792898 4.095203 3.828023 3.985161 2.272922 37 O 10.162645 6.947859 7.581814 9.487439 6.316833 38 C 11.353915 7.560120 8.443082 10.129862 6.832969 39 H 12.112845 8.563366 9.405002 11.159509 7.897780 40 H 11.712237 7.154478 8.212689 9.786202 6.659480 41 H 11.272978 7.694005 8.588337 10.138090 6.638558 21 22 23 24 25 21 H 0.000000 22 H 6.713347 0.000000 23 H 5.059850 4.740830 0.000000 24 C 7.099350 5.095970 2.099188 0.000000 25 C 7.436735 6.410740 2.559265 1.428454 0.000000 26 C 8.277914 5.137136 3.414646 1.423851 2.445767 27 C 8.762843 7.454374 3.918448 2.429920 1.361165 28 H 6.767424 6.717463 2.292790 2.165131 1.080161 29 C 9.491792 6.394690 4.529023 2.429851 2.804020 30 H 8.336971 4.398572 3.797149 2.172959 3.428915 31 C 9.717488 7.458770 4.733277 2.798216 2.397429 32 H 9.215754 8.444187 4.613614 3.421182 2.137373 33 H 10.381469 6.721480 5.488239 3.406446 3.881466 34 H 5.701698 6.351076 2.924111 3.326673 3.547163 35 Cl 7.071965 8.149999 4.198294 4.143330 3.709594 36 H 5.339541 3.314852 3.532342 4.128683 5.300218 37 O 10.957010 8.694487 6.008672 4.116068 3.562433 38 C 12.063823 9.136031 7.079016 5.049194 4.790592 39 H 12.934862 10.202212 7.972841 5.998241 5.572611 40 H 12.209041 8.759222 7.167626 5.114280 5.036611 41 H 12.025645 9.021804 7.149692 5.100138 5.015833 26 27 28 29 30 26 C 0.000000 27 C 2.803938 0.000000 28 H 3.421174 2.120837 0.000000 29 C 1.365560 2.454709 3.883889 0.000000 30 H 1.079101 3.883037 4.319913 2.111198 0.000000 31 C 2.401438 1.412190 3.382733 1.414769 3.378247 32 H 3.882852 1.079698 2.473608 3.420745 4.961897 33 H 2.120537 3.432148 4.961341 1.077526 2.426980 34 H 4.182250 4.487474 3.435277 5.000729 4.543424 35 Cl 4.918648 4.163115 3.529391 5.264270 5.568039 36 H 4.481732 6.427117 5.476842 5.767911 4.011486 37 O 3.630728 2.313569 4.432388 2.412835 4.515794 38 C 4.200297 3.660816 5.745047 2.836019 4.845133 39 H 5.244225 4.326442 6.446673 3.887399 5.923272 40 H 4.134552 4.036823 6.031949 2.826244 4.648288 41 H 4.128900 4.022538 6.002868 2.825723 4.645300 31 32 33 34 35 31 C 0.000000 32 H 2.148731 0.000000 33 H 2.170781 4.309053 0.000000 34 H 5.134784 5.058260 5.828349 0.000000 35 Cl 4.925012 4.363906 6.099372 1.967950 0.000000 36 H 6.634088 7.346384 6.288690 3.577685 5.511486 37 O 1.320107 2.511708 2.701964 6.226771 5.707974 38 C 2.395584 3.951458 2.535627 7.191875 6.765746 39 H 3.239702 4.371936 3.615522 8.012008 7.377843 40 H 2.722869 4.453180 2.334454 7.630024 7.440266 41 H 2.717063 4.435047 2.344774 6.903920 6.509983 36 37 38 39 40 36 H 0.000000 37 O 7.900208 0.000000 38 C 8.518980 1.439967 0.000000 39 H 9.549838 2.017025 1.083744 0.000000 40 H 8.540639 2.085338 1.088274 1.780449 0.000000 41 H 8.177783 2.084285 1.088370 1.780608 1.789504 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3893033 0.1589372 0.1218245 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1900.8451882598 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1900.7539557426 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53957 LenP2D= 109356. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 7.00D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000386 -0.001059 -0.001801 Rot= 1.000000 0.000523 0.000036 -0.000093 Ang= 0.06 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 27072048. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2999. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2981 502. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2999. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2997 758. Error on total polarization charges = 0.01952 SCF Done: E(RB3LYP) = -1383.68713896 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.60125141D+02 **** Warning!!: The smallest alpha delta epsilon is 0.96673913D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53957 LenP2D= 109356. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 39 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 42 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 120 vectors produced by pass 0 Test12= 7.35D-14 1.00D-09 XBig12= 1.33D-01 1.78D-01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 7.35D-14 1.00D-09 XBig12= 2.97D-02 3.92D-02. 120 vectors produced by pass 2 Test12= 7.35D-14 1.00D-09 XBig12= 3.85D-04 2.00D-03. 120 vectors produced by pass 3 Test12= 7.35D-14 1.00D-09 XBig12= 2.18D-06 1.36D-04. 120 vectors produced by pass 4 Test12= 7.35D-14 1.00D-09 XBig12= 6.19D-09 6.90D-06. 119 vectors produced by pass 5 Test12= 7.35D-14 1.00D-09 XBig12= 1.84D-11 3.27D-07. 48 vectors produced by pass 6 Test12= 7.35D-14 1.00D-09 XBig12= 4.47D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 767 with 126 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41713 -19.20767 -19.14996 -19.14157 -10.29411 Alpha occ. eigenvalues -- -10.25751 -10.24697 -10.24176 -10.23706 -10.22794 Alpha occ. eigenvalues -- -10.22598 -10.22159 -10.22009 -10.21363 -10.21070 Alpha occ. eigenvalues -- -10.20470 -10.19579 -10.18301 -10.17850 -10.17740 Alpha occ. eigenvalues -- -10.17322 -10.17129 -9.34991 -7.10624 -7.10552 Alpha occ. eigenvalues -- -7.10547 -1.12025 -1.05880 -1.05358 -0.90568 Alpha occ. eigenvalues -- -0.86189 -0.85167 -0.80319 -0.79724 -0.78782 Alpha occ. eigenvalues -- -0.75398 -0.74395 -0.72982 -0.70920 -0.69052 Alpha occ. eigenvalues -- -0.65745 -0.63879 -0.62926 -0.61122 -0.60795 Alpha occ. eigenvalues -- -0.57806 -0.57058 -0.54635 -0.54550 -0.52813 Alpha occ. eigenvalues -- -0.51169 -0.50387 -0.49793 -0.49066 -0.47922 Alpha occ. eigenvalues -- -0.47524 -0.46709 -0.45469 -0.44431 -0.44386 Alpha occ. eigenvalues -- -0.43576 -0.43250 -0.42529 -0.42099 -0.41494 Alpha occ. eigenvalues -- -0.40270 -0.39528 -0.38765 -0.37886 -0.37355 Alpha occ. eigenvalues -- -0.36811 -0.36229 -0.35763 -0.34674 -0.34244 Alpha occ. eigenvalues -- -0.33848 -0.30212 -0.28241 -0.27578 -0.25908 Alpha occ. eigenvalues -- -0.25560 -0.25012 -0.24923 -0.23141 Alpha virt. eigenvalues -- -0.13473 -0.04340 -0.01874 -0.00779 -0.00283 Alpha virt. eigenvalues -- 0.03155 0.04145 0.04492 0.05062 0.05695 Alpha virt. eigenvalues -- 0.06489 0.07276 0.07549 0.08611 0.08771 Alpha virt. eigenvalues -- 0.09209 0.09629 0.09792 0.10448 0.10966 Alpha virt. eigenvalues -- 0.11343 0.11731 0.12156 0.12299 0.12951 Alpha virt. eigenvalues -- 0.13468 0.14005 0.14383 0.14629 0.15311 Alpha virt. eigenvalues -- 0.16206 0.16640 0.17237 0.17835 0.18305 Alpha virt. eigenvalues -- 0.18847 0.19551 0.19803 0.19997 0.20375 Alpha virt. eigenvalues -- 0.21248 0.21302 0.21569 0.21923 0.22678 Alpha virt. eigenvalues -- 0.22992 0.23123 0.23762 0.24328 0.24701 Alpha virt. eigenvalues -- 0.24990 0.25482 0.25804 0.27023 0.27252 Alpha virt. eigenvalues -- 0.27698 0.27984 0.28575 0.29100 0.29664 Alpha virt. eigenvalues -- 0.30236 0.30798 0.31083 0.32088 0.32171 Alpha virt. eigenvalues -- 0.32510 0.33474 0.33488 0.33631 0.34120 Alpha virt. eigenvalues -- 0.34635 0.35197 0.35302 0.35646 0.36240 Alpha virt. eigenvalues -- 0.36748 0.37147 0.37379 0.37624 0.38219 Alpha virt. eigenvalues -- 0.38597 0.38764 0.39261 0.39516 0.39782 Alpha virt. eigenvalues -- 0.40259 0.40665 0.41026 0.41222 0.41661 Alpha virt. eigenvalues -- 0.42323 0.42425 0.42801 0.42937 0.43380 Alpha virt. eigenvalues -- 0.43664 0.44148 0.44238 0.44566 0.45071 Alpha virt. eigenvalues -- 0.45512 0.45852 0.46265 0.46423 0.46899 Alpha virt. eigenvalues -- 0.46987 0.47674 0.48428 0.48463 0.48959 Alpha virt. eigenvalues -- 0.49575 0.49887 0.50037 0.50355 0.50887 Alpha virt. eigenvalues -- 0.51494 0.52115 0.52380 0.53271 0.53754 Alpha virt. eigenvalues -- 0.54111 0.55125 0.55725 0.57142 0.57923 Alpha virt. eigenvalues -- 0.58247 0.59029 0.59413 0.59859 0.60490 Alpha virt. eigenvalues -- 0.60709 0.61199 0.61529 0.62148 0.62863 Alpha virt. eigenvalues -- 0.63256 0.63899 0.64529 0.65414 0.66076 Alpha virt. eigenvalues -- 0.66535 0.66804 0.67116 0.67606 0.68042 Alpha virt. eigenvalues -- 0.68092 0.68755 0.69475 0.70636 0.71263 Alpha virt. eigenvalues -- 0.71819 0.72181 0.72417 0.73553 0.74133 Alpha virt. eigenvalues -- 0.74763 0.75206 0.76128 0.76481 0.76715 Alpha virt. eigenvalues -- 0.77559 0.78453 0.78781 0.79140 0.79882 Alpha virt. eigenvalues -- 0.80320 0.81152 0.81713 0.82078 0.83029 Alpha virt. eigenvalues -- 0.83574 0.84308 0.85005 0.85361 0.86298 Alpha virt. eigenvalues -- 0.86617 0.87685 0.88158 0.88935 0.89349 Alpha virt. eigenvalues -- 0.90284 0.90981 0.91431 0.91896 0.92373 Alpha virt. eigenvalues -- 0.92986 0.93470 0.94253 0.94514 0.94878 Alpha virt. eigenvalues -- 0.95507 0.96256 0.96435 0.97250 0.97515 Alpha virt. eigenvalues -- 0.98124 0.98523 0.98981 0.99774 1.00369 Alpha virt. eigenvalues -- 1.00684 1.01582 1.01916 1.02265 1.03406 Alpha virt. eigenvalues -- 1.04048 1.04530 1.04879 1.05262 1.06510 Alpha virt. eigenvalues -- 1.06692 1.07171 1.07771 1.08183 1.08918 Alpha virt. eigenvalues -- 1.10063 1.10369 1.11380 1.11592 1.13353 Alpha virt. eigenvalues -- 1.13783 1.14362 1.14917 1.15713 1.15941 Alpha virt. eigenvalues -- 1.17104 1.17624 1.18204 1.18731 1.19352 Alpha virt. eigenvalues -- 1.19831 1.20181 1.21208 1.21504 1.21940 Alpha virt. eigenvalues -- 1.22588 1.23807 1.24060 1.24511 1.25067 Alpha virt. eigenvalues -- 1.26089 1.26740 1.26828 1.28232 1.29346 Alpha virt. eigenvalues -- 1.29932 1.30199 1.30650 1.31676 1.31899 Alpha virt. eigenvalues -- 1.32125 1.32520 1.33036 1.34079 1.34342 Alpha virt. eigenvalues -- 1.34911 1.35599 1.35780 1.36644 1.37459 Alpha virt. eigenvalues -- 1.37621 1.37949 1.38723 1.38930 1.39129 Alpha virt. eigenvalues -- 1.39630 1.40514 1.41128 1.42009 1.42735 Alpha virt. eigenvalues -- 1.43261 1.43509 1.44678 1.45411 1.45584 Alpha virt. eigenvalues -- 1.46224 1.47346 1.47612 1.48237 1.49277 Alpha virt. eigenvalues -- 1.49440 1.50399 1.50586 1.51212 1.51891 Alpha virt. eigenvalues -- 1.52637 1.53103 1.53503 1.54166 1.54945 Alpha virt. eigenvalues -- 1.55534 1.56401 1.57327 1.57542 1.58530 Alpha virt. eigenvalues -- 1.59042 1.59464 1.59667 1.61707 1.62332 Alpha virt. eigenvalues -- 1.63103 1.64081 1.64455 1.65111 1.65631 Alpha virt. eigenvalues -- 1.66483 1.66950 1.67454 1.68215 1.68659 Alpha virt. eigenvalues -- 1.69850 1.71639 1.72856 1.73082 1.73415 Alpha virt. eigenvalues -- 1.75070 1.76166 1.76507 1.77863 1.78555 Alpha virt. eigenvalues -- 1.79855 1.81149 1.81515 1.82265 1.83480 Alpha virt. eigenvalues -- 1.83689 1.84383 1.85083 1.85723 1.86768 Alpha virt. eigenvalues -- 1.87707 1.88102 1.89365 1.89721 1.90209 Alpha virt. eigenvalues -- 1.90699 1.91418 1.92587 1.93838 1.94479 Alpha virt. eigenvalues -- 1.96148 1.97046 1.97530 1.97698 1.99619 Alpha virt. eigenvalues -- 2.00000 2.00432 2.02765 2.03303 2.04009 Alpha virt. eigenvalues -- 2.04351 2.05038 2.06502 2.07359 2.07798 Alpha virt. eigenvalues -- 2.09559 2.10894 2.12028 2.12408 2.13610 Alpha virt. eigenvalues -- 2.13976 2.14964 2.15997 2.16481 2.16818 Alpha virt. eigenvalues -- 2.17363 2.18050 2.18612 2.18708 2.19362 Alpha virt. eigenvalues -- 2.20442 2.21487 2.21768 2.23285 2.24124 Alpha virt. eigenvalues -- 2.25047 2.25959 2.26408 2.27564 2.28129 Alpha virt. eigenvalues -- 2.28987 2.30480 2.30600 2.31848 2.33058 Alpha virt. eigenvalues -- 2.33902 2.34186 2.34926 2.36810 2.37052 Alpha virt. eigenvalues -- 2.37581 2.38849 2.40436 2.41277 2.41876 Alpha virt. eigenvalues -- 2.43181 2.45257 2.46224 2.48253 2.49362 Alpha virt. eigenvalues -- 2.50046 2.50727 2.52472 2.53723 2.54401 Alpha virt. eigenvalues -- 2.55046 2.56607 2.57646 2.58396 2.59345 Alpha virt. 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5.44761 5.45476 5.47880 Alpha virt. eigenvalues -- 5.50399 5.51810 5.52551 5.53213 5.54519 Alpha virt. eigenvalues -- 5.54873 5.55859 5.57887 5.59113 5.60703 Alpha virt. eigenvalues -- 5.61344 5.63896 5.64380 5.66668 5.68528 Alpha virt. eigenvalues -- 5.69400 5.70652 5.73268 5.75444 5.76294 Alpha virt. eigenvalues -- 5.79104 5.81559 5.84569 5.87201 5.89055 Alpha virt. eigenvalues -- 5.93518 5.94183 5.98082 6.01353 6.05854 Alpha virt. eigenvalues -- 6.05926 6.09527 6.10379 6.20636 6.22393 Alpha virt. eigenvalues -- 6.25518 6.31546 6.33322 6.41852 6.43261 Alpha virt. eigenvalues -- 6.49499 6.58446 6.66514 6.68748 6.78698 Alpha virt. eigenvalues -- 6.81982 6.84489 6.85924 6.88894 6.90629 Alpha virt. eigenvalues -- 6.91168 6.93084 7.13000 7.16468 7.27747 Alpha virt. eigenvalues -- 7.28469 7.41816 7.47149 7.48983 7.57619 Alpha virt. eigenvalues -- 8.13144 8.13232 8.16940 8.19505 8.27255 Alpha virt. eigenvalues -- 10.78278 10.82112 10.97179 22.64875 22.80080 Alpha virt. eigenvalues -- 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0.000214 0.000063 18 H -0.012662 0.004601 -0.000007 0.008268 0.001141 -0.001676 19 H 0.602697 0.000174 0.000007 -0.051060 -0.000045 0.000029 20 H 0.000174 0.568312 -0.000000 0.000352 0.002411 -0.006741 21 H 0.000007 -0.000000 0.494195 -0.000001 -0.000000 -0.000005 22 H -0.051060 0.000352 -0.000001 0.631838 0.000055 -0.000388 23 H -0.000045 0.002411 -0.000000 0.000055 0.477893 -0.019573 24 C 0.000029 -0.006741 -0.000005 -0.000388 -0.019573 5.422233 25 C -0.000006 0.000777 0.000000 0.000023 -0.008036 0.182072 26 C -0.000024 -0.003438 -0.000000 0.000173 0.012384 0.312098 27 C 0.000000 -0.000165 -0.000000 -0.000002 -0.000736 0.091428 28 H -0.000000 0.000024 0.000000 0.000000 0.003137 -0.044042 29 C -0.000002 0.000981 -0.000000 0.000033 -0.001093 0.033656 30 H -0.000019 0.001485 -0.000000 0.000215 0.000183 -0.017387 31 C -0.000000 -0.000041 0.000000 0.000002 0.000410 -0.119026 32 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000064 0.013209 33 H 0.000000 0.000024 -0.000000 -0.000001 0.000001 0.007456 34 H -0.000000 -0.000177 -0.000008 0.000001 -0.000189 0.000260 35 Cl 0.000000 -0.000002 0.000002 -0.000000 -0.000809 0.024527 36 H -0.001413 -0.009392 0.000013 0.003603 0.000586 -0.000324 37 O -0.000000 -0.000000 0.000000 0.000000 0.000001 -0.001983 38 C -0.000000 0.000001 0.000000 0.000000 0.000000 0.000799 39 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000075 40 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000382 41 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000130 25 26 27 28 29 30 1 C -0.000087 -0.000101 0.000048 -0.000128 0.000013 0.000005 2 C 0.001991 -0.001653 -0.001002 0.000039 -0.000159 -0.000191 3 C -0.001797 0.003101 0.000415 0.000056 -0.000108 0.000188 4 C 0.000335 0.000261 -0.000342 0.001484 -0.000048 0.000005 5 C -0.000097 -0.000012 0.000080 -0.000187 0.000004 -0.000000 6 C 0.000061 -0.000002 -0.000021 0.000048 -0.000001 -0.000000 7 C -0.001118 -0.001965 0.000266 0.000145 -0.000073 -0.000669 8 O 0.000052 0.000088 -0.000000 0.000002 -0.000001 -0.000030 9 C -0.000029 -0.000075 -0.000001 0.000011 -0.000044 0.000077 10 C 0.001430 -0.002226 0.000114 0.000066 0.000377 -0.000494 11 C 0.009999 -0.025355 -0.003206 0.000593 -0.002006 -0.000726 12 C -0.003832 -0.091565 -0.035995 -0.005670 0.015734 -0.001821 13 O 0.003834 -0.001525 0.000538 -0.000622 -0.000057 -0.000022 14 H -0.000000 0.000003 0.000000 0.000000 0.000000 0.000001 15 H 0.000550 -0.000006 -0.000222 0.000156 -0.000007 -0.000000 16 H -0.000003 0.000000 0.000000 -0.000002 0.000000 0.000000 17 H 0.000231 0.000324 -0.000009 0.000001 -0.000117 0.000198 18 H 0.000193 0.000632 -0.000051 0.000021 0.000045 0.000060 19 H -0.000006 -0.000024 0.000000 -0.000000 -0.000002 -0.000019 20 H 0.000777 -0.003438 -0.000165 0.000024 0.000981 0.001485 21 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000023 0.000173 -0.000002 0.000000 0.000033 0.000215 23 H -0.008036 0.012384 -0.000736 0.003137 -0.001093 0.000183 24 C 0.182072 0.312098 0.091428 -0.044042 0.033656 -0.017387 25 C 5.246024 0.006972 0.278727 0.426520 -0.091095 0.001735 26 C 0.006972 5.259889 -0.094724 0.009437 0.252467 0.404242 27 C 0.278727 -0.094724 5.203130 -0.034789 0.085398 0.001785 28 H 0.426520 0.009437 -0.034789 0.488463 -0.004224 -0.000239 29 C -0.091095 0.252467 0.085398 -0.004224 5.310197 -0.008715 30 H 0.001735 0.404242 0.001785 -0.000239 -0.008715 0.460708 31 C 0.077748 0.129533 0.271208 0.014016 0.190469 0.000844 32 H -0.033033 -0.005997 0.438156 -0.006918 0.016217 0.000056 33 H 0.000042 -0.023151 0.003157 0.000023 0.431186 -0.002587 34 H -0.000643 0.000332 0.000897 -0.000912 -0.000018 0.000065 35 Cl -0.039945 0.001780 0.029609 0.011350 0.000879 0.000038 36 H 0.000072 0.001064 -0.000023 0.000003 0.000029 0.000307 37 O 0.001725 0.013176 -0.050050 -0.000135 -0.081314 -0.000070 38 C -0.000292 -0.005780 0.001844 0.000022 -0.007331 -0.000083 39 H 0.000108 0.000501 -0.001082 0.000000 -0.000910 0.000002 40 H -0.000410 -0.002495 0.002659 -0.000003 0.004445 -0.000028 41 H -0.000061 -0.001432 0.001377 -0.000001 0.003586 0.000003 31 32 33 34 35 36 1 C -0.000004 0.000000 0.000000 0.001219 -0.000532 0.005034 2 C 0.000079 -0.000004 0.000000 0.009021 0.000882 -0.073808 3 C 0.000058 0.000001 -0.000003 -0.027852 -0.005753 0.004966 4 C 0.000031 -0.000003 -0.000000 -0.014097 -0.005886 0.000453 5 C -0.000004 0.000001 0.000000 0.004174 -0.005727 -0.000393 6 C 0.000001 -0.000000 -0.000000 -0.000841 0.000616 0.000661 7 C -0.000038 0.000000 0.000002 -0.004739 0.001011 0.387204 8 O 0.000000 -0.000000 0.000000 -0.000004 -0.000000 -0.025916 9 C -0.000002 0.000000 0.000001 -0.000024 0.000002 0.001285 10 C 0.000081 -0.000003 -0.000008 0.000027 0.000001 0.007216 11 C -0.000344 0.000020 0.000140 -0.001053 0.000084 -0.013308 12 C -0.001254 -0.000605 -0.000671 0.003215 -0.014770 0.000460 13 O 0.000092 -0.000001 -0.000001 0.317903 -0.054003 0.006980 14 H -0.000000 0.000000 -0.000000 0.000041 -0.000002 0.001360 15 H 0.000017 -0.000004 -0.000000 -0.000064 0.040845 0.000080 16 H -0.000000 0.000000 0.000000 -0.000013 -0.000179 0.000000 17 H -0.000010 0.000000 0.000002 0.000000 0.000000 -0.000359 18 H 0.000014 -0.000001 -0.000000 0.000003 -0.000001 0.000476 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.001413 20 H -0.000041 -0.000000 0.000024 -0.000177 -0.000002 -0.009392 21 H 0.000000 -0.000000 -0.000000 -0.000008 0.000002 0.000013 22 H 0.000002 -0.000000 -0.000001 0.000001 -0.000000 0.003603 23 H 0.000410 -0.000064 0.000001 -0.000189 -0.000809 0.000586 24 C -0.119026 0.013209 0.007456 0.000260 0.024527 -0.000324 25 C 0.077748 -0.033033 0.000042 -0.000643 -0.039945 0.000072 26 C 0.129533 -0.005997 -0.023151 0.000332 0.001780 0.001064 27 C 0.271208 0.438156 0.003157 0.000897 0.029609 -0.000023 28 H 0.014016 -0.006918 0.000023 -0.000912 0.011350 0.000003 29 C 0.190469 0.016217 0.431186 -0.000018 0.000879 0.000029 30 H 0.000844 0.000056 -0.002587 0.000065 0.000038 0.000307 31 C 4.898728 -0.068971 -0.037481 -0.000208 -0.005983 0.000011 32 H -0.068971 0.484188 -0.000015 0.000018 0.000870 -0.000000 33 H -0.037481 -0.000015 0.469528 -0.000001 0.000010 -0.000002 34 H -0.000208 0.000018 -0.000001 0.392886 0.088610 0.000236 35 Cl -0.005983 0.000870 0.000010 0.088610 17.756334 0.000015 36 H 0.000011 -0.000000 -0.000002 0.000236 0.000015 0.589888 37 O 0.404938 0.010451 -0.007663 -0.000000 -0.000009 0.000000 38 C -0.055667 -0.000441 0.003535 -0.000000 -0.000012 0.000000 39 H 0.003149 -0.000213 -0.000496 -0.000000 0.000000 0.000000 40 H -0.008307 0.000161 0.001495 0.000000 0.000000 0.000000 41 H -0.007272 0.000123 0.000992 -0.000000 -0.000000 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 0.000000 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 8 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 9 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000000 -0.000000 -0.000001 0.000001 12 C 0.000084 0.000079 -0.000001 0.000007 -0.000008 13 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 0.000000 0.000000 -0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 -0.000000 -0.000000 0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.001983 0.000799 -0.000075 0.000382 0.000130 25 C 0.001725 -0.000292 0.000108 -0.000410 -0.000061 26 C 0.013176 -0.005780 0.000501 -0.002495 -0.001432 27 C -0.050050 0.001844 -0.001082 0.002659 0.001377 28 H -0.000135 0.000022 0.000000 -0.000003 -0.000001 29 C -0.081314 -0.007331 -0.000910 0.004445 0.003586 30 H -0.000070 -0.000083 0.000002 -0.000028 0.000003 31 C 0.404938 -0.055667 0.003149 -0.008307 -0.007272 32 H 0.010451 -0.000441 -0.000213 0.000161 0.000123 33 H -0.007663 0.003535 -0.000496 0.001495 0.000992 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000009 -0.000012 0.000000 0.000000 -0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.810361 0.230221 -0.027158 -0.036394 -0.036144 38 C 0.230221 4.764240 0.404160 0.409019 0.409942 39 H -0.027158 0.404160 0.516869 -0.018802 -0.018483 40 H -0.036394 0.409019 -0.018802 0.539750 -0.031672 41 H -0.036144 0.409942 -0.018483 -0.031672 0.537501 Mulliken charges: 1 1 C -0.183480 2 C -0.046464 3 C 0.161312 4 C -0.183253 5 C -0.139708 6 C -0.182114 7 C 0.212972 8 O -0.368979 9 C 0.025547 10 C -0.180665 11 C 0.026103 12 C 0.094005 13 O -0.388877 14 H 0.147714 15 H 0.108216 16 H 0.148426 17 H 0.109895 18 H 0.103325 19 H 0.098696 20 H 0.084702 21 H 0.144765 22 H 0.090280 23 H 0.177087 24 C 0.000603 25 C -0.060736 26 C -0.146929 27 C -0.188421 28 H 0.142255 29 C -0.148393 30 H 0.160878 31 C 0.313183 32 H 0.152803 33 H 0.154483 34 H 0.231936 35 Cl -0.823853 36 H 0.112935 37 O -0.230032 38 C -0.154259 39 H 0.142432 40 H 0.140193 41 H 0.141418 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035765 2 C -0.046464 3 C 0.161312 4 C -0.075037 5 C 0.008718 6 C -0.037349 7 C 0.325907 8 O -0.368979 9 C 0.214523 10 C 0.032555 11 C 0.110805 12 C 0.271092 13 O -0.156941 24 C 0.000603 25 C 0.081518 26 C 0.013948 27 C -0.035617 29 C 0.006090 31 C 0.313183 35 Cl -0.823853 37 O -0.230032 38 C 0.269784 APT charges: 1 1 C -0.774032 2 C -0.134734 3 C -0.293316 4 C -0.455398 5 C -0.701845 6 C -0.764189 7 C -0.278096 8 O -0.200959 9 C -1.016016 10 C -0.574757 11 C -0.328745 12 C 0.034036 13 O -0.508779 14 H 0.635572 15 H 0.435087 16 H 1.035241 17 H 0.384245 18 H 0.273180 19 H 0.739706 20 H 0.311302 21 H 1.094128 22 H 0.477963 23 H 0.327256 24 C -0.356609 25 C -0.557393 26 C -0.627238 27 C -0.528923 28 H 0.288822 29 C -0.427203 30 H 0.353833 31 C -0.032011 32 H 0.790807 33 H 0.814658 34 H 0.269880 35 Cl -0.727445 36 H 0.383406 37 O 0.315201 38 C -1.363711 39 H 1.200693 40 H 0.312142 41 H 0.174239 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.138460 2 C -0.134734 3 C -0.293316 4 C -0.020311 5 C 0.333397 6 C 0.329939 7 C 0.105310 8 O -0.200959 9 C 0.201653 10 C 0.082668 11 C -0.017443 12 C 0.361291 13 O -0.238898 24 C -0.356609 25 C -0.268570 26 C -0.273405 27 C 0.261884 29 C 0.387455 31 C -0.032011 35 Cl -0.727445 37 O 0.315201 38 C 0.323364 Electronic spatial extent (au): = 8767.4668 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.2051 Y= 16.7388 Z= 3.5276 Tot= 18.9725 Quadrupole moment (field-independent basis, Debye-Ang): XX= -92.5936 YY= -176.8425 ZZ= -136.2222 XY= -14.3578 XZ= 12.2008 YZ= -13.7858 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 42.6259 YY= -41.6231 ZZ= -1.0028 XY= -14.3578 XZ= 12.2008 YZ= -13.7858 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -368.8964 YYY= 414.5757 ZZZ= 29.6084 XYY= 43.9786 XXY= 83.7742 XXZ= 0.7947 XZZ= -26.2735 YZZ= 70.0987 YYZ= 55.8399 XYZ= 19.9882 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5954.2859 YYYY= -3987.2818 ZZZZ= -604.7672 XXXY= -170.2609 XXXZ= 408.5005 YYYX= -189.1008 YYYZ= -142.1703 ZZZX= -30.6631 ZZZY= -3.8980 XXYY= -1847.2622 XXZZ= -1393.5505 YYZZ= -672.9764 XXYZ= -36.9993 YYXZ= 6.9494 ZZXY= -3.7550 N-N= 1.900753955743D+03 E-N=-7.047003739783D+03 KE= 1.378343241881D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 591.492 31.868 366.860 27.578 -33.572 285.264 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53957 LenP2D= 109356. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014885 0.000021281 -0.000013823 2 6 -0.000012239 -0.000001961 -0.000018000 3 6 0.000004487 -0.000007910 0.000007068 4 6 0.000014189 0.000016483 0.000026129 5 6 0.000007275 0.000041558 0.000028751 6 6 -0.000010883 0.000048390 0.000007377 7 6 -0.000016858 -0.000004000 -0.000041526 8 8 -0.000143781 0.000071185 -0.000036709 9 6 0.000076873 -0.000014502 -0.000036306 10 6 0.000040294 -0.000052260 0.000021327 11 6 -0.000002756 0.000017851 0.000004122 12 6 -0.000008997 -0.000001748 -0.000005485 13 8 0.000010696 -0.000038549 0.000005717 14 1 -0.000027645 0.000028649 -0.000030840 15 1 0.000028500 0.000008939 0.000042497 16 1 0.000013487 0.000057285 0.000045987 17 1 0.000102751 -0.000061107 0.000061634 18 1 0.000051519 -0.000058532 -0.000046851 19 1 0.000029575 -0.000108414 -0.000053001 20 1 0.000005800 0.000025252 0.000045191 21 1 -0.000014105 0.000066554 0.000010525 22 1 0.000056442 -0.000034974 0.000110548 23 1 -0.000014269 -0.000014043 -0.000021788 24 6 -0.000014635 -0.000001185 -0.000009609 25 6 -0.000007226 -0.000012977 -0.000029950 26 6 -0.000008085 0.000017583 0.000007131 27 6 -0.000014614 -0.000014331 -0.000033524 28 1 -0.000012110 -0.000025987 -0.000042743 29 6 -0.000015362 0.000016543 0.000005213 30 1 -0.000013160 0.000027622 0.000024515 31 6 -0.000006960 0.000002472 -0.000016087 32 1 -0.000008520 -0.000024678 -0.000048992 33 1 -0.000009772 0.000029737 0.000018540 34 1 0.000016440 -0.000031405 0.000010805 35 17 0.000027075 -0.000044149 0.000032986 36 1 -0.000050246 -0.000032458 0.000001715 37 8 -0.000012460 0.000005066 -0.000025012 38 6 -0.000009991 0.000021238 -0.000007788 39 1 -0.000010392 0.000013667 -0.000013398 40 1 -0.000011135 0.000006490 0.000015921 41 1 -0.000014317 0.000041327 -0.000002271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143781 RMS 0.000035449 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 40 Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09988 NET REACTION COORDINATE UP TO THIS POINT = 5.49531 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.057541 -0.250953 0.348727 2 6 0 2.860256 -0.304024 -0.354544 3 6 0 2.208660 -1.537618 -0.490994 4 6 0 2.745452 -2.692909 0.072231 5 6 0 3.947137 -2.618266 0.766069 6 6 0 4.605494 -1.401255 0.908299 7 6 0 2.228597 0.902453 -0.999381 8 8 0 3.078948 2.042060 -0.896667 9 6 0 2.421555 3.118692 -0.224971 10 6 0 1.299358 2.475703 0.574933 11 6 0 0.850444 1.358955 -0.401432 12 6 0 0.070303 0.346537 0.309000 13 8 0 1.028646 -1.517042 -1.157436 14 1 0 4.557676 0.700904 0.449595 15 1 0 2.215621 -3.628854 -0.035548 16 1 0 4.367069 -3.516820 1.198099 17 1 0 0.487724 3.159616 0.809304 18 1 0 1.678852 2.044145 1.500738 19 1 0 3.151707 3.630519 0.399857 20 1 0 0.276523 1.814767 -1.203768 21 1 0 5.539353 -1.347152 1.450380 22 1 0 2.021523 3.826183 -0.957214 23 1 0 0.620580 -0.245317 1.030115 24 6 0 -1.297848 0.159533 0.280658 25 6 0 -1.872151 -0.809307 1.159404 26 6 0 -2.168420 0.870807 -0.593259 27 6 0 -3.214069 -1.036504 1.176279 28 1 0 -1.218512 -1.367737 1.813338 29 6 0 -3.514145 0.639112 -0.592424 30 1 0 -1.764345 1.603170 -1.275033 31 6 0 -4.054650 -0.319702 0.296508 32 1 0 -3.659761 -1.765862 1.835923 33 1 0 -4.154861 1.183772 -1.266132 34 1 0 0.487727 -2.346226 -0.997560 35 17 0 -0.736450 -3.846626 -0.644101 36 1 0 2.058436 0.684284 -2.055770 37 8 0 -5.339695 -0.613245 0.367048 38 6 0 -6.284974 0.041378 -0.499834 39 1 0 -7.248628 -0.382173 -0.242021 40 1 0 -6.286657 1.114162 -0.316953 41 1 0 -6.050020 -0.169157 -1.541462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389567 0.000000 3 C 2.403955 1.401767 0.000000 4 C 2.785889 2.429422 1.392862 0.000000 5 C 2.406353 2.791559 2.402147 1.389615 0.000000 6 C 1.391606 2.417549 2.778746 2.413946 1.390964 7 C 2.548093 1.506782 2.492549 3.787099 4.297168 8 O 2.786855 2.417815 3.706220 4.844576 5.023653 9 C 3.789470 3.453147 4.668759 5.828202 6.018492 10 C 3.885022 3.320724 4.250856 5.390589 5.744196 11 C 3.666063 2.609031 3.200454 4.498112 5.174056 12 C 4.031952 2.940639 2.960169 4.055948 4.901919 13 O 3.611885 2.338984 1.355360 2.417057 3.664718 14 H 1.079972 2.130200 3.378397 3.865815 3.389661 15 H 3.866595 3.401737 2.140269 1.080893 2.159172 16 H 3.388677 3.873402 3.380682 2.139170 1.081847 17 H 4.958599 4.356633 5.168791 6.316064 6.734488 18 H 3.500396 3.217403 4.132399 5.061418 5.236691 19 H 3.986098 4.016801 5.328470 6.344929 6.309845 20 H 4.579687 3.447627 3.934423 5.295557 6.083210 21 H 2.147338 3.394618 3.859888 3.393559 2.149225 22 H 4.740663 4.257381 5.387276 6.639457 6.943243 23 H 3.503858 2.633795 2.550649 3.379842 4.094702 24 C 5.371529 4.231808 3.971318 4.952589 5.954969 25 C 6.010841 4.994300 4.461756 5.104131 6.106648 26 C 6.395958 5.169603 4.996979 6.106479 7.170875 27 C 7.360588 6.306931 5.695340 6.283191 7.345278 28 H 5.588294 4.739994 4.133317 4.527753 5.417058 29 C 7.681693 6.448184 6.123637 7.122266 8.253892 30 H 6.322083 5.086416 5.124844 6.372573 7.389699 31 C 8.112651 6.945505 6.429038 7.205817 8.338614 32 H 8.003965 7.031767 6.317040 6.707964 7.728911 33 H 8.491746 7.228859 6.964280 8.027091 9.177565 34 H 4.352727 3.195771 1.967756 2.522293 3.892546 35 Cl 6.074284 5.056696 3.745481 3.737357 5.043157 36 H 3.263847 2.124579 2.721753 4.050409 4.736750 37 O 9.404235 8.237446 7.652997 8.353533 9.509184 38 C 10.381384 9.152904 8.639162 9.452628 10.647643 39 H 11.322352 10.109812 9.530862 10.262547 11.461304 40 H 10.455100 9.256278 8.901271 9.809396 10.946894 41 H 10.283108 8.989994 8.436940 9.291591 10.548269 6 7 8 9 10 6 C 0.000000 7 C 3.820465 0.000000 8 O 4.176681 1.425606 0.000000 9 C 5.146242 2.355559 1.429152 0.000000 10 C 5.106121 2.411859 2.349594 1.520726 0.000000 11 C 4.840925 1.570110 2.382881 2.365629 1.549818 12 C 4.897131 2.584403 3.657920 3.674011 2.472781 13 O 4.132131 2.705332 4.115695 4.929474 4.360780 14 H 2.152154 2.750411 2.407853 3.296020 3.712446 15 H 3.400667 4.632698 5.800528 6.753345 6.203051 16 H 2.148592 5.378843 6.078524 7.059757 6.760881 17 H 6.145517 3.375910 3.297531 2.193422 1.086930 18 H 4.559277 2.802905 2.776297 2.164332 1.089666 19 H 5.262202 3.201928 2.051699 1.088806 2.189851 20 H 5.791685 2.164413 2.828349 2.694332 2.155645 21 H 1.081144 4.692884 4.800935 5.698353 5.775654 22 H 6.122349 2.931357 2.074827 1.093960 2.166285 23 H 4.150972 2.832305 3.871454 4.016878 2.841105 24 C 6.138358 3.824428 4.907784 4.779774 3.492381 25 C 6.509481 4.940305 6.072158 5.981771 4.603409 26 C 7.300881 4.415847 5.385050 5.124109 3.995729 27 C 7.832652 6.173789 7.305938 7.140688 5.750500 28 H 5.894002 4.994769 6.118742 6.126405 4.758713 29 C 8.505516 5.763163 6.747570 6.443281 5.282575 30 H 7.373490 4.063321 4.877835 4.573969 3.683744 31 C 8.748837 6.530865 7.608536 7.350900 6.046257 32 H 8.325135 7.059151 8.208381 8.067748 6.646340 33 H 9.389054 6.395220 7.293912 6.933771 5.899755 34 H 4.634790 3.685722 5.097221 5.848240 5.136388 35 Cl 6.076689 5.609945 7.021230 7.659263 6.752955 36 H 4.429750 1.092021 2.056337 3.067576 3.272000 37 O 9.991031 7.838592 8.917465 8.632198 7.325425 38 C 11.075483 8.571575 9.583488 9.238456 8.037609 39 H 11.953325 9.593834 10.628466 10.284395 9.050024 40 H 11.245778 8.545179 9.429296 8.936417 7.758665 41 H 11.002699 8.365268 9.415058 9.182085 8.092452 11 12 13 14 15 11 C 0.000000 12 C 1.462301 0.000000 13 O 2.979037 2.557691 0.000000 14 H 3.860162 4.503538 4.467201 0.000000 15 H 5.184190 4.530435 2.669699 4.946452 0.000000 16 H 6.220799 5.846214 4.548926 4.287865 2.482572 17 H 2.199961 2.887553 5.102137 4.768560 7.055688 18 H 2.184947 2.624794 4.491182 3.346166 5.901798 19 H 3.331348 4.504203 5.781863 3.249903 7.332417 20 H 1.086689 2.118182 3.415961 4.722559 5.895579 21 H 5.721721 5.837965 5.213065 2.481893 4.296666 22 H 2.787029 4.185510 5.438377 4.263632 7.514301 23 H 2.162372 1.083098 2.563042 4.090606 3.889488 24 C 2.553237 1.381163 3.208052 5.882923 5.176517 25 C 3.814458 2.415014 3.779320 6.642834 5.107606 26 C 3.064087 2.469983 4.030056 6.808582 6.306966 27 C 4.974703 3.667707 4.865982 7.996667 6.137617 28 H 4.076841 2.619697 3.727937 6.285174 4.508248 29 C 4.427673 3.707618 5.060157 8.139036 7.166301 30 H 2.767660 2.730242 4.189314 6.614860 6.689584 31 C 5.231153 4.178429 5.421022 8.673940 7.097679 32 H 5.925554 4.550505 5.568058 8.690978 6.441526 33 H 5.082467 4.586286 5.845935 8.892985 8.078289 34 H 3.770318 3.021972 1.002846 5.286184 2.357164 35 Cl 5.447495 4.375142 2.967497 7.064274 3.022000 36 H 2.156679 3.107875 2.591005 3.538832 4.765413 37 O 6.542015 5.494782 6.610346 9.984576 8.144863 38 C 7.256713 6.413804 7.506674 10.904102 9.270722 39 H 8.285644 7.375730 8.404711 11.876034 10.007776 40 H 7.141797 6.433662 7.819419 10.879243 9.739822 41 H 7.158995 6.414711 7.216078 10.827951 9.086149 16 17 18 19 20 16 H 0.000000 17 H 7.731447 0.000000 18 H 6.184047 1.772327 0.000000 19 H 7.293748 2.736092 2.428543 0.000000 20 H 7.136340 2.430161 3.055076 3.759687 0.000000 21 H 2.478983 6.800066 5.138765 5.619757 6.688768 22 H 8.004165 2.432578 3.055260 1.776863 2.674249 23 H 4.976658 3.414671 2.565748 4.671823 3.058194 24 C 6.815317 3.531039 3.728418 5.644510 2.724328 25 C 6.801470 4.630760 4.568186 6.747453 4.133660 26 C 8.072971 3.776365 4.534650 6.075034 2.691009 27 C 7.976597 5.607618 5.791058 7.931396 5.096921 28 H 6.016293 4.941281 4.487023 6.788174 4.633184 29 C 9.087974 4.932823 5.772578 7.373379 4.015603 30 H 8.362112 3.440756 4.444657 5.575210 2.053045 31 C 9.053164 5.744718 6.317515 8.218668 5.056269 32 H 8.240308 6.520423 6.567290 8.807912 6.128210 33 H 10.039486 5.455730 6.513679 7.883401 4.476517 34 H 4.608742 5.794744 5.189955 6.691117 4.171449 35 Cl 5.435842 7.259368 6.718274 8.492074 5.778470 36 H 5.793680 4.099153 3.826495 3.988189 2.275767 37 O 10.165759 6.956212 7.589926 9.492867 6.317010 38 C 11.358247 7.570119 8.451976 10.136189 6.833277 39 H 12.117110 8.573255 9.414039 11.166050 7.898063 40 H 11.715087 7.165513 8.223029 9.794313 6.659776 41 H 11.279530 7.703826 8.595880 10.142881 6.638912 21 22 23 24 25 21 H 0.000000 22 H 6.703360 0.000000 23 H 5.058161 4.742281 0.000000 24 C 7.098286 5.098517 2.099037 0.000000 25 C 7.436689 6.413154 2.559006 1.428520 0.000000 26 C 8.276810 5.140266 3.414616 1.423917 2.445892 27 C 8.763221 7.457141 3.918147 2.429927 1.361120 28 H 6.767637 6.719419 2.292493 2.165169 1.080148 29 C 9.491265 6.397977 4.528885 2.429864 2.804097 30 H 8.335244 4.401771 3.797168 2.172990 3.429016 31 C 9.717612 7.461908 4.733022 2.798192 2.397416 32 H 9.216706 8.446867 4.613318 3.421202 2.137340 33 H 10.380886 6.724989 5.488159 3.406486 3.881540 34 H 5.701709 6.360251 2.922830 3.331809 3.547342 35 Cl 7.072477 8.159439 4.196899 4.149658 3.710492 36 H 5.341966 3.328621 3.529062 4.122973 5.293173 37 O 10.957460 8.697685 6.008320 4.115966 3.562321 38 C 12.064248 9.139576 7.078815 5.049214 4.790589 39 H 12.935527 10.205756 7.972546 5.998201 5.572516 40 H 12.208032 8.763038 7.167475 5.114359 5.036589 41 H 12.027152 9.025181 7.149526 5.100128 5.015881 26 27 28 29 30 26 C 0.000000 27 C 2.804012 0.000000 28 H 3.421274 2.120804 0.000000 29 C 1.365524 2.454800 3.883950 0.000000 30 H 1.079096 3.883106 4.319984 2.111199 0.000000 31 C 2.401429 1.412224 3.382725 1.414805 3.378266 32 H 3.882917 1.079692 2.473603 3.420814 4.961958 33 H 2.120531 3.432213 4.961399 1.077523 2.427043 34 H 4.191405 4.488234 3.430721 5.009127 4.554838 35 Cl 4.930243 4.165233 3.523674 5.276372 5.581659 36 H 4.476611 6.419234 5.469843 5.761691 4.008436 37 O 3.630645 2.313501 4.432287 2.412803 4.515756 38 C 4.200321 3.660825 5.745034 2.836081 4.845226 39 H 5.244219 4.326359 6.446560 3.887437 5.923349 40 H 4.134663 4.036818 6.031920 2.826372 4.648478 41 H 4.128854 4.022564 6.002896 2.825710 4.645335 31 32 33 34 35 31 C 0.000000 32 H 2.148746 0.000000 33 H 2.170789 4.309085 0.000000 34 H 5.139514 5.056393 5.838376 0.000000 35 Cl 4.932990 4.361862 6.113703 1.968437 0.000000 36 H 6.626540 7.338002 6.283158 3.573643 5.507571 37 O 1.320032 2.511632 2.701922 6.230909 5.715509 38 C 2.395597 3.951407 2.535678 7.198463 6.776689 39 H 3.239662 4.371774 3.615575 8.017451 7.387324 40 H 2.722895 4.453088 2.334597 7.637394 7.451258 41 H 2.717039 4.435035 2.344750 6.912134 6.524037 36 37 38 39 40 36 H 0.000000 37 O 7.892147 0.000000 38 C 8.511567 1.439989 0.000000 39 H 9.541932 2.017023 1.083740 0.000000 40 H 8.535155 2.085313 1.088262 1.780456 0.000000 41 H 8.169452 2.084271 1.088356 1.780614 1.789505 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3891215 0.1588954 0.1217817 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1900.7001120443 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1900.6088703810 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53959 LenP2D= 109361. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.99D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000438 -0.001007 -0.001731 Rot= 1.000000 0.000531 0.000027 -0.000091 Ang= 0.06 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 27072048. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2998. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2997 758. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2998. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2997 758. Error on total polarization charges = 0.01953 SCF Done: E(RB3LYP) = -1383.68717175 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.60071194D+02 **** Warning!!: The smallest alpha delta epsilon is 0.96555302D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41711 -19.20776 -19.14986 -19.14151 -10.29422 Alpha occ. eigenvalues -- -10.25747 -10.24697 -10.24180 -10.23705 -10.22790 Alpha occ. eigenvalues -- -10.22606 -10.22165 -10.22018 -10.21365 -10.21076 Alpha occ. eigenvalues -- -10.20476 -10.19578 -10.18295 -10.17850 -10.17743 Alpha occ. eigenvalues -- -10.17321 -10.17129 -9.34989 -7.10622 -7.10550 Alpha occ. eigenvalues -- -7.10545 -1.12035 -1.05874 -1.05352 -0.90574 Alpha occ. eigenvalues -- -0.86191 -0.85169 -0.80327 -0.79731 -0.78775 Alpha occ. eigenvalues -- -0.75405 -0.74397 -0.72989 -0.70917 -0.69056 Alpha occ. eigenvalues -- -0.65751 -0.63875 -0.62929 -0.61127 -0.60791 Alpha occ. eigenvalues -- -0.57809 -0.57063 -0.54635 -0.54556 -0.52819 Alpha occ. eigenvalues -- -0.51184 -0.50394 -0.49796 -0.49049 -0.47922 Alpha occ. eigenvalues -- -0.47538 -0.46715 -0.45457 -0.44422 -0.44388 Alpha occ. eigenvalues -- -0.43578 -0.43247 -0.42545 -0.42100 -0.41495 Alpha occ. eigenvalues -- -0.40267 -0.39532 -0.38769 -0.37880 -0.37360 Alpha occ. eigenvalues -- -0.36813 -0.36229 -0.35766 -0.34673 -0.34244 Alpha occ. eigenvalues -- -0.33858 -0.30219 -0.28244 -0.27575 -0.25908 Alpha occ. eigenvalues -- -0.25558 -0.25011 -0.24922 -0.23139 Alpha virt. eigenvalues -- -0.13484 -0.04344 -0.01875 -0.00781 -0.00288 Alpha virt. eigenvalues -- 0.03162 0.04145 0.04493 0.05058 0.05689 Alpha virt. eigenvalues -- 0.06494 0.07279 0.07553 0.08608 0.08760 Alpha virt. eigenvalues -- 0.09210 0.09629 0.09794 0.10447 0.10966 Alpha virt. eigenvalues -- 0.11337 0.11723 0.12161 0.12298 0.12958 Alpha virt. eigenvalues -- 0.13459 0.14016 0.14383 0.14649 0.15317 Alpha virt. eigenvalues -- 0.16231 0.16647 0.17238 0.17839 0.18306 Alpha virt. eigenvalues -- 0.18845 0.19551 0.19811 0.20005 0.20373 Alpha virt. eigenvalues -- 0.21242 0.21305 0.21556 0.21925 0.22690 Alpha virt. eigenvalues -- 0.22987 0.23136 0.23752 0.24341 0.24706 Alpha virt. eigenvalues -- 0.24990 0.25495 0.25811 0.27026 0.27241 Alpha virt. eigenvalues -- 0.27694 0.27986 0.28558 0.29105 0.29645 Alpha virt. eigenvalues -- 0.30255 0.30776 0.31078 0.32107 0.32173 Alpha virt. eigenvalues -- 0.32512 0.33476 0.33494 0.33643 0.34136 Alpha virt. eigenvalues -- 0.34639 0.35187 0.35299 0.35627 0.36236 Alpha virt. eigenvalues -- 0.36730 0.37132 0.37386 0.37631 0.38244 Alpha virt. eigenvalues -- 0.38588 0.38764 0.39261 0.39531 0.39770 Alpha virt. eigenvalues -- 0.40263 0.40654 0.41024 0.41217 0.41651 Alpha virt. eigenvalues -- 0.42321 0.42433 0.42803 0.42934 0.43381 Alpha virt. eigenvalues -- 0.43691 0.44149 0.44250 0.44585 0.45084 Alpha virt. eigenvalues -- 0.45517 0.45856 0.46300 0.46433 0.46922 Alpha virt. eigenvalues -- 0.47003 0.47675 0.48420 0.48428 0.48966 Alpha virt. eigenvalues -- 0.49549 0.49886 0.50025 0.50351 0.50904 Alpha virt. eigenvalues -- 0.51492 0.52112 0.52400 0.53279 0.53770 Alpha virt. eigenvalues -- 0.54106 0.55151 0.55703 0.57139 0.57923 Alpha virt. eigenvalues -- 0.58239 0.59007 0.59445 0.59856 0.60476 Alpha virt. eigenvalues -- 0.60696 0.61194 0.61535 0.62154 0.62810 Alpha virt. eigenvalues -- 0.63266 0.63907 0.64525 0.65389 0.66069 Alpha virt. eigenvalues -- 0.66532 0.66810 0.67124 0.67619 0.68037 Alpha virt. eigenvalues -- 0.68094 0.68749 0.69466 0.70638 0.71254 Alpha virt. eigenvalues -- 0.71828 0.72178 0.72448 0.73549 0.74146 Alpha virt. eigenvalues -- 0.74791 0.75155 0.76147 0.76462 0.76729 Alpha virt. eigenvalues -- 0.77562 0.78446 0.78779 0.79150 0.79896 Alpha virt. eigenvalues -- 0.80303 0.81143 0.81692 0.82080 0.83045 Alpha virt. eigenvalues -- 0.83571 0.84330 0.85012 0.85391 0.86311 Alpha virt. eigenvalues -- 0.86642 0.87716 0.88165 0.88961 0.89383 Alpha virt. eigenvalues -- 0.90315 0.90980 0.91454 0.91909 0.92365 Alpha virt. eigenvalues -- 0.92981 0.93461 0.94281 0.94508 0.94885 Alpha virt. eigenvalues -- 0.95494 0.96239 0.96433 0.97244 0.97536 Alpha virt. eigenvalues -- 0.98119 0.98538 0.98997 0.99780 1.00363 Alpha virt. eigenvalues -- 1.00664 1.01571 1.01930 1.02258 1.03476 Alpha virt. eigenvalues -- 1.04020 1.04526 1.04860 1.05251 1.06528 Alpha virt. eigenvalues -- 1.06729 1.07188 1.07774 1.08201 1.08903 Alpha virt. eigenvalues -- 1.09983 1.10386 1.11355 1.11626 1.13333 Alpha virt. eigenvalues -- 1.13788 1.14313 1.14976 1.15742 1.15941 Alpha virt. eigenvalues -- 1.17102 1.17614 1.18203 1.18743 1.19343 Alpha virt. eigenvalues -- 1.19794 1.20151 1.21215 1.21467 1.21930 Alpha virt. eigenvalues -- 1.22551 1.23801 1.24067 1.24525 1.25089 Alpha virt. eigenvalues -- 1.26040 1.26748 1.26843 1.28208 1.29354 Alpha virt. eigenvalues -- 1.29932 1.30185 1.30633 1.31656 1.31902 Alpha virt. eigenvalues -- 1.32133 1.32537 1.33036 1.34088 1.34317 Alpha virt. eigenvalues -- 1.34938 1.35602 1.35773 1.36644 1.37392 Alpha virt. eigenvalues -- 1.37599 1.37977 1.38736 1.38937 1.39128 Alpha virt. eigenvalues -- 1.39643 1.40488 1.41135 1.42014 1.42790 Alpha virt. eigenvalues -- 1.43283 1.43525 1.44635 1.45388 1.45568 Alpha virt. eigenvalues -- 1.46211 1.47351 1.47602 1.48216 1.49302 Alpha virt. eigenvalues -- 1.49461 1.50414 1.50590 1.51265 1.51908 Alpha virt. eigenvalues -- 1.52641 1.53092 1.53483 1.54148 1.54950 Alpha virt. eigenvalues -- 1.55520 1.56453 1.57330 1.57533 1.58521 Alpha virt. eigenvalues -- 1.59104 1.59448 1.59666 1.61706 1.62340 Alpha virt. eigenvalues -- 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eigenvalues -- 2.25047 2.25953 2.26462 2.27586 2.28123 Alpha virt. eigenvalues -- 2.29002 2.30488 2.30657 2.31832 2.33090 Alpha virt. eigenvalues -- 2.33902 2.34166 2.34953 2.36801 2.37056 Alpha virt. eigenvalues -- 2.37563 2.38818 2.40438 2.41318 2.41912 Alpha virt. eigenvalues -- 2.43208 2.45265 2.46238 2.48259 2.49397 Alpha virt. eigenvalues -- 2.50053 2.50708 2.52468 2.53730 2.54399 Alpha virt. eigenvalues -- 2.55062 2.56655 2.57627 2.58376 2.59411 Alpha virt. eigenvalues -- 2.60454 2.62020 2.63316 2.64406 2.64912 Alpha virt. eigenvalues -- 2.65443 2.66446 2.66563 2.67605 2.68602 Alpha virt. eigenvalues -- 2.68747 2.70406 2.70678 2.71293 2.71953 Alpha virt. eigenvalues -- 2.72530 2.73588 2.74217 2.74460 2.75010 Alpha virt. eigenvalues -- 2.76075 2.76300 2.76450 2.76680 2.78014 Alpha virt. eigenvalues -- 2.78373 2.78781 2.80242 2.80386 2.81435 Alpha virt. eigenvalues -- 2.82334 2.83007 2.83401 2.84085 2.84573 Alpha virt. eigenvalues -- 2.85367 2.85685 2.86109 2.86263 2.86648 Alpha virt. eigenvalues -- 2.87863 2.88341 2.89633 2.90095 2.90947 Alpha virt. eigenvalues -- 2.91797 2.91857 2.92276 2.92981 2.93521 Alpha virt. eigenvalues -- 2.95457 2.95775 2.96297 2.96653 2.97554 Alpha virt. eigenvalues -- 2.97897 2.98500 2.98879 2.99715 3.00666 Alpha virt. eigenvalues -- 3.00955 3.01699 3.02137 3.02392 3.03071 Alpha virt. eigenvalues -- 3.03354 3.03445 3.03773 3.04637 3.05230 Alpha virt. eigenvalues -- 3.05862 3.06527 3.07062 3.07188 3.07649 Alpha virt. eigenvalues -- 3.07921 3.09603 3.09936 3.10182 3.11187 Alpha virt. eigenvalues -- 3.12315 3.12636 3.13272 3.13446 3.13882 Alpha virt. eigenvalues -- 3.14236 3.15153 3.15799 3.16224 3.16670 Alpha virt. eigenvalues -- 3.17518 3.17695 3.17963 3.19464 3.20541 Alpha virt. eigenvalues -- 3.20874 3.20999 3.21370 3.22272 3.22528 Alpha virt. eigenvalues -- 3.23691 3.24221 3.24964 3.25284 3.26807 Alpha virt. eigenvalues -- 3.26905 3.27432 3.27748 3.28222 3.28566 Alpha virt. eigenvalues -- 3.29234 3.30107 3.30223 3.30957 3.31395 Alpha virt. eigenvalues -- 3.32414 3.33759 3.33818 3.34420 3.35012 Alpha virt. eigenvalues -- 3.35497 3.36263 3.37000 3.37287 3.38359 Alpha virt. eigenvalues -- 3.38789 3.39786 3.40103 3.40283 3.41599 Alpha virt. eigenvalues -- 3.42417 3.42894 3.44354 3.44473 3.44906 Alpha virt. eigenvalues -- 3.45087 3.45604 3.45880 3.46483 3.47339 Alpha virt. eigenvalues -- 3.48455 3.48979 3.49824 3.50052 3.50182 Alpha virt. eigenvalues -- 3.51048 3.51644 3.51757 3.52664 3.52805 Alpha virt. eigenvalues -- 3.54076 3.54841 3.55173 3.55892 3.57118 Alpha virt. eigenvalues -- 3.58262 3.59044 3.59392 3.59771 3.60779 Alpha virt. eigenvalues -- 3.61567 3.61974 3.62645 3.63215 3.64769 Alpha virt. eigenvalues -- 3.65101 3.65783 3.66964 3.67542 3.67951 Alpha virt. eigenvalues -- 3.69287 3.69448 3.70327 3.70887 3.71694 Alpha virt. eigenvalues -- 3.72268 3.73188 3.73678 3.74534 3.75496 Alpha virt. eigenvalues -- 3.76100 3.76638 3.77420 3.77519 3.78500 Alpha virt. eigenvalues -- 3.79152 3.79876 3.80182 3.80643 3.80970 Alpha virt. eigenvalues -- 3.81420 3.82651 3.83179 3.84426 3.85127 Alpha virt. eigenvalues -- 3.85634 3.86020 3.86410 3.87270 3.87525 Alpha virt. eigenvalues -- 3.87602 3.88451 3.88771 3.89386 3.90650 Alpha virt. eigenvalues -- 3.91466 3.91662 3.91869 3.93132 3.94530 Alpha virt. eigenvalues -- 3.94902 3.96311 3.96467 3.97419 3.97709 Alpha virt. eigenvalues -- 3.98408 3.99068 3.99973 4.01312 4.02350 Alpha virt. eigenvalues -- 4.02846 4.03202 4.04023 4.05116 4.05468 Alpha virt. eigenvalues -- 4.06387 4.06703 4.07538 4.08722 4.09330 Alpha virt. eigenvalues -- 4.09580 4.09936 4.10606 4.11771 4.12270 Alpha virt. eigenvalues -- 4.12773 4.13747 4.14700 4.15296 4.16033 Alpha virt. eigenvalues -- 4.16960 4.17321 4.18756 4.19760 4.20070 Alpha virt. eigenvalues -- 4.20583 4.20844 4.21431 4.22500 4.23008 Alpha virt. eigenvalues -- 4.23137 4.23791 4.24724 4.24973 4.25038 Alpha virt. eigenvalues -- 4.26036 4.27383 4.27481 4.27881 4.28644 Alpha virt. eigenvalues -- 4.29529 4.29693 4.30966 4.31666 4.32808 Alpha virt. eigenvalues -- 4.33380 4.33890 4.34948 4.35573 4.37346 Alpha virt. eigenvalues -- 4.38019 4.38307 4.38634 4.40502 4.41536 Alpha virt. eigenvalues -- 4.43509 4.43699 4.44396 4.45322 4.47377 Alpha virt. eigenvalues -- 4.48656 4.49342 4.49651 4.50642 4.51523 Alpha virt. eigenvalues -- 4.52146 4.52434 4.53043 4.53815 4.55149 Alpha virt. eigenvalues -- 4.56211 4.57495 4.59514 4.60636 4.61442 Alpha virt. eigenvalues -- 4.61763 4.64013 4.64431 4.65517 4.66352 Alpha virt. eigenvalues -- 4.68053 4.68507 4.68688 4.70416 4.70821 Alpha virt. eigenvalues -- 4.71128 4.71530 4.72435 4.72926 4.73356 Alpha virt. eigenvalues -- 4.74577 4.75958 4.76606 4.77313 4.79086 Alpha virt. eigenvalues -- 4.80384 4.80908 4.81489 4.82787 4.86197 Alpha virt. eigenvalues -- 4.86280 4.88556 4.89199 4.90289 4.90949 Alpha virt. eigenvalues -- 4.91266 4.93379 4.93990 4.95548 4.95869 Alpha virt. eigenvalues -- 4.96680 4.97514 4.97637 4.99665 5.00085 Alpha virt. eigenvalues -- 5.01821 5.02246 5.03131 5.04496 5.05185 Alpha virt. eigenvalues -- 5.07575 5.10553 5.11621 5.12184 5.12845 Alpha virt. eigenvalues -- 5.14171 5.14615 5.16891 5.17211 5.18407 Alpha virt. eigenvalues -- 5.19451 5.20265 5.22215 5.23018 5.24862 Alpha virt. eigenvalues -- 5.25665 5.26365 5.27145 5.29455 5.30205 Alpha virt. eigenvalues -- 5.30371 5.31705 5.32201 5.33900 5.34748 Alpha virt. eigenvalues -- 5.35131 5.36471 5.37824 5.38265 5.40353 Alpha virt. eigenvalues -- 5.42272 5.42876 5.44765 5.45464 5.47897 Alpha virt. eigenvalues -- 5.50416 5.51826 5.52520 5.53219 5.54533 Alpha virt. eigenvalues -- 5.54867 5.55846 5.57910 5.59092 5.60698 Alpha virt. eigenvalues -- 5.61282 5.63919 5.64383 5.66641 5.68547 Alpha virt. eigenvalues -- 5.69400 5.70684 5.73269 5.75439 5.76326 Alpha virt. eigenvalues -- 5.79128 5.81611 5.84563 5.87218 5.89070 Alpha virt. eigenvalues -- 5.93560 5.94243 5.98174 6.01309 6.05875 Alpha virt. eigenvalues -- 6.05972 6.09531 6.10389 6.20662 6.22298 Alpha virt. eigenvalues -- 6.25512 6.31554 6.33224 6.41882 6.43268 Alpha virt. eigenvalues -- 6.49504 6.58440 6.66505 6.68691 6.78692 Alpha virt. eigenvalues -- 6.81985 6.84491 6.85962 6.88963 6.90624 Alpha virt. eigenvalues -- 6.91173 6.93052 7.13298 7.16475 7.27573 Alpha virt. eigenvalues -- 7.28464 7.41787 7.47142 7.49004 7.57595 Alpha virt. eigenvalues -- 8.13138 8.13226 8.16938 8.19500 8.27250 Alpha virt. eigenvalues -- 10.78276 10.82097 10.97152 22.64967 22.80084 Alpha virt. eigenvalues -- 23.00739 23.06150 23.11499 23.13670 23.14924 Alpha virt. eigenvalues -- 23.20441 23.22476 23.25735 23.27944 23.31019 Alpha virt. eigenvalues -- 23.35184 23.41236 23.49781 23.55512 24.02214 Alpha virt. eigenvalues -- 24.05876 24.82548 44.24695 44.31328 44.43289 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.338307 0.025572 0.259195 -0.272726 0.143732 0.302016 2 C 0.025572 6.423108 -0.449242 0.345218 -0.293404 0.157453 3 C 0.259195 -0.449242 5.880514 -0.028173 0.301352 -0.279306 4 C -0.272726 0.345218 -0.028173 5.511546 0.119086 0.172659 5 C 0.143732 -0.293404 0.301352 0.119086 5.263882 0.276365 6 C 0.302016 0.157453 -0.279306 0.172659 0.276365 5.161603 7 C -0.067719 0.251097 -0.051678 0.002700 -0.003019 0.004889 8 O 0.035657 -0.136979 0.006157 -0.000503 0.000499 0.001408 9 C -0.007115 0.019805 0.000540 0.000226 -0.000143 0.000117 10 C 0.001937 -0.020429 0.004643 -0.000597 0.000323 -0.000631 11 C 0.035639 0.000944 -0.074674 0.006786 -0.002559 0.002754 12 C -0.010564 -0.020712 -0.006673 -0.001364 0.001190 -0.001055 13 O 0.005164 -0.163128 0.372568 -0.078451 0.011881 -0.001934 14 H 0.437027 -0.066695 0.018253 -0.007687 0.013695 -0.036694 15 H -0.013374 0.044812 -0.113923 0.455929 -0.078224 0.024960 16 H 0.009410 -0.004447 0.011898 -0.037360 0.427227 -0.037818 17 H -0.000177 0.000392 -0.000008 -0.000011 0.000002 0.000003 18 H 0.002355 -0.002616 0.001479 -0.000109 -0.000014 0.000274 19 H -0.001692 0.005783 -0.000227 0.000028 -0.000024 -0.000188 20 H -0.000652 0.008533 -0.000867 0.000094 -0.000010 0.000024 21 H -0.044731 0.012517 -0.004851 0.012206 -0.040173 0.434511 22 H 0.000967 -0.003269 0.000384 -0.000021 0.000006 0.000022 23 H -0.002635 0.011119 -0.006308 0.004937 -0.000947 0.000885 24 C 0.002317 -0.034287 0.025660 -0.003931 0.001378 -0.000860 25 C -0.000089 0.001951 -0.001819 0.000324 -0.000094 0.000061 26 C -0.000100 -0.001566 0.003017 0.000264 -0.000013 -0.000002 27 C 0.000049 -0.001005 0.000423 -0.000345 0.000081 -0.000021 28 H -0.000127 0.000024 0.000060 0.001498 -0.000189 0.000049 29 C 0.000013 -0.000162 -0.000102 -0.000049 0.000004 -0.000001 30 H 0.000005 -0.000192 0.000185 0.000006 -0.000000 -0.000000 31 C -0.000004 0.000080 0.000056 0.000032 -0.000004 0.000001 32 H 0.000000 -0.000004 0.000001 -0.000003 0.000001 -0.000000 33 H 0.000000 0.000000 -0.000003 -0.000000 0.000000 -0.000000 34 H 0.001224 0.008958 -0.027816 -0.014090 0.004188 -0.000846 35 Cl -0.000531 0.000896 -0.005739 -0.005910 -0.005728 0.000616 36 H 0.004956 -0.073753 0.004749 0.000454 -0.000398 0.000656 37 O 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0.040851 -0.000179 0.000000 -0.000001 36 H 0.007117 0.001331 0.000080 0.000000 -0.000366 0.000465 37 O -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C -0.001692 -0.000652 -0.044731 0.000967 -0.002635 0.002317 2 C 0.005783 0.008533 0.012517 -0.003269 0.011119 -0.034287 3 C -0.000227 -0.000867 -0.004851 0.000384 -0.006308 0.025660 4 C 0.000028 0.000094 0.012206 -0.000021 0.004937 -0.003931 5 C -0.000024 -0.000010 -0.040173 0.000006 -0.000947 0.001378 6 C -0.000188 0.000024 0.434511 0.000022 0.000885 -0.000860 7 C 0.013591 -0.023202 -0.000361 -0.025255 -0.009733 0.020418 8 O -0.043597 0.004154 -0.000133 -0.036897 0.000315 -0.000989 9 C 0.408978 0.001169 0.000015 0.416756 0.000179 0.001461 10 C -0.018722 -0.035690 -0.000018 -0.047239 -0.005134 0.005792 11 C 0.000439 0.442743 0.000002 0.014490 -0.032344 -0.025744 12 C -0.000730 -0.033651 0.000004 0.001847 0.409687 0.118180 13 O 0.000007 -0.001147 0.000012 -0.000015 -0.014953 0.012754 14 H -0.002393 -0.000090 -0.004055 0.000721 -0.000081 0.000079 15 H 0.000000 0.000001 0.000009 0.000000 0.000135 -0.001609 16 H -0.000000 -0.000000 -0.003904 0.000000 0.000001 0.000017 17 H 0.002093 -0.005403 0.000000 -0.005211 0.000214 0.000038 18 H -0.012708 0.004576 -0.000008 0.008236 0.001131 -0.001581 19 H 0.603215 0.000206 0.000007 -0.051223 -0.000045 0.000026 20 H 0.000206 0.568610 -0.000000 0.000199 0.002397 -0.006399 21 H 0.000007 -0.000000 0.494160 -0.000001 -0.000000 -0.000005 22 H -0.051223 0.000199 -0.000001 0.631250 0.000052 -0.000373 23 H -0.000045 0.002397 -0.000000 0.000052 0.477992 -0.019327 24 C 0.000026 -0.006399 -0.000005 -0.000373 -0.019327 5.424503 25 C -0.000006 0.000790 0.000000 0.000023 -0.008187 0.179061 26 C -0.000025 -0.003587 -0.000000 0.000173 0.012309 0.313260 27 C 0.000000 -0.000167 -0.000000 -0.000002 -0.000699 0.093623 28 H -0.000000 0.000023 0.000000 0.000000 0.003079 -0.044386 29 C -0.000002 0.000951 -0.000000 0.000033 -0.001084 0.033134 30 H -0.000020 0.001441 -0.000000 0.000218 0.000180 -0.017318 31 C -0.000000 -0.000042 0.000000 0.000002 0.000398 -0.119804 32 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000063 0.013283 33 H 0.000000 0.000025 -0.000000 -0.000001 0.000002 0.007442 34 H -0.000000 -0.000174 -0.000008 0.000001 -0.000187 0.000311 35 Cl 0.000000 -0.000002 0.000002 -0.000000 -0.000814 0.024470 36 H -0.001408 -0.009467 0.000013 0.003474 0.000583 -0.000303 37 O -0.000000 -0.000000 0.000000 0.000000 0.000001 -0.001987 38 C -0.000000 0.000001 0.000000 0.000000 0.000000 0.000793 39 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000076 40 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000380 41 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000132 25 26 27 28 29 30 1 C -0.000089 -0.000100 0.000049 -0.000127 0.000013 0.000005 2 C 0.001951 -0.001566 -0.001005 0.000024 -0.000162 -0.000192 3 C -0.001819 0.003017 0.000423 0.000060 -0.000102 0.000185 4 C 0.000324 0.000264 -0.000345 0.001498 -0.000049 0.000006 5 C -0.000094 -0.000013 0.000081 -0.000189 0.000004 -0.000000 6 C 0.000061 -0.000002 -0.000021 0.000049 -0.000001 -0.000000 7 C -0.001096 -0.002035 0.000259 0.000147 -0.000082 -0.000694 8 O 0.000052 0.000083 -0.000000 0.000002 -0.000001 -0.000034 9 C -0.000029 -0.000092 -0.000001 0.000011 -0.000046 0.000071 10 C 0.001461 -0.002168 0.000107 0.000070 0.000381 -0.000459 11 C 0.010168 -0.025306 -0.003220 0.000617 -0.002036 -0.000705 12 C -0.004035 -0.091333 -0.036000 -0.005949 0.015710 -0.001878 13 O 0.003980 -0.001595 0.000528 -0.000612 -0.000065 -0.000020 14 H -0.000001 0.000003 0.000000 0.000000 0.000000 0.000001 15 H 0.000547 -0.000004 -0.000222 0.000157 -0.000007 0.000000 16 H -0.000003 0.000000 0.000000 -0.000002 0.000000 0.000000 17 H 0.000229 0.000323 -0.000009 0.000001 -0.000118 0.000188 18 H 0.000193 0.000621 -0.000051 0.000021 0.000046 0.000060 19 H -0.000006 -0.000025 0.000000 -0.000000 -0.000002 -0.000020 20 H 0.000790 -0.003587 -0.000167 0.000023 0.000951 0.001441 21 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000023 0.000173 -0.000002 0.000000 0.000033 0.000218 23 H -0.008187 0.012309 -0.000699 0.003079 -0.001084 0.000180 24 C 0.179061 0.313260 0.093623 -0.044386 0.033134 -0.017318 25 C 5.249894 0.007613 0.275581 0.426746 -0.091486 0.001797 26 C 0.007613 5.257793 -0.095294 0.009549 0.253497 0.404068 27 C 0.275581 -0.095294 5.207104 -0.035202 0.085802 0.001757 28 H 0.426746 0.009549 -0.035202 0.488976 -0.004269 -0.000235 29 C -0.091486 0.253497 0.085802 -0.004269 5.309245 -0.008588 30 H 0.001797 0.404068 0.001757 -0.000235 -0.008588 0.460670 31 C 0.079568 0.129242 0.268522 0.014229 0.190840 0.000847 32 H -0.033179 -0.006011 0.438405 -0.006954 0.016220 0.000056 33 H 0.000032 -0.023074 0.003169 0.000023 0.431116 -0.002588 34 H -0.000716 0.000296 0.000935 -0.000938 -0.000006 0.000062 35 Cl -0.040058 0.001626 0.029459 0.011746 0.000903 0.000035 36 H 0.000066 0.001081 -0.000023 0.000003 0.000031 0.000313 37 O 0.001710 0.013182 -0.050011 -0.000135 -0.081302 -0.000070 38 C -0.000289 -0.005781 0.001841 0.000022 -0.007335 -0.000082 39 H 0.000108 0.000501 -0.001083 0.000000 -0.000908 0.000002 40 H -0.000406 -0.002489 0.002648 -0.000003 0.004429 -0.000027 41 H -0.000064 -0.001436 0.001385 -0.000001 0.003591 0.000003 31 32 33 34 35 36 1 C -0.000004 0.000000 0.000000 0.001224 -0.000531 0.004956 2 C 0.000080 -0.000004 0.000000 0.008958 0.000896 -0.073753 3 C 0.000056 0.000001 -0.000003 -0.027816 -0.005739 0.004749 4 C 0.000032 -0.000003 -0.000000 -0.014090 -0.005910 0.000454 5 C -0.000004 0.000001 0.000000 0.004188 -0.005728 -0.000398 6 C 0.000001 -0.000000 -0.000000 -0.000846 0.000616 0.000656 7 C -0.000036 0.000000 0.000003 -0.004737 0.001004 0.386620 8 O 0.000000 -0.000000 0.000000 -0.000004 -0.000000 -0.025782 9 C -0.000002 0.000000 0.000001 -0.000023 0.000002 0.001317 10 C 0.000082 -0.000003 -0.000008 0.000026 0.000001 0.007282 11 C -0.000331 0.000020 0.000140 -0.001043 0.000101 -0.011974 12 C -0.001229 -0.000608 -0.000672 0.003247 -0.014754 0.000271 13 O 0.000093 -0.000001 -0.000001 0.318046 -0.053962 0.007117 14 H -0.000000 0.000000 -0.000000 0.000041 -0.000002 0.001331 15 H 0.000017 -0.000004 -0.000000 -0.000087 0.040851 0.000080 16 H -0.000000 0.000000 0.000000 -0.000012 -0.000179 0.000000 17 H -0.000010 0.000000 0.000002 0.000000 0.000000 -0.000366 18 H 0.000014 -0.000001 -0.000000 0.000003 -0.000001 0.000465 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.001408 20 H -0.000042 -0.000000 0.000025 -0.000174 -0.000002 -0.009467 21 H 0.000000 -0.000000 -0.000000 -0.000008 0.000002 0.000013 22 H 0.000002 -0.000000 -0.000001 0.000001 -0.000000 0.003474 23 H 0.000398 -0.000063 0.000002 -0.000187 -0.000814 0.000583 24 C -0.119804 0.013283 0.007442 0.000311 0.024470 -0.000303 25 C 0.079568 -0.033179 0.000032 -0.000716 -0.040058 0.000066 26 C 0.129242 -0.006011 -0.023074 0.000296 0.001626 0.001081 27 C 0.268522 0.438405 0.003169 0.000935 0.029459 -0.000023 28 H 0.014229 -0.006954 0.000023 -0.000938 0.011746 0.000003 29 C 0.190840 0.016220 0.431116 -0.000006 0.000903 0.000031 30 H 0.000847 0.000056 -0.002588 0.000062 0.000035 0.000313 31 C 4.899950 -0.069123 -0.037456 -0.000222 -0.005948 0.000011 32 H -0.069123 0.484158 -0.000015 0.000019 0.000874 -0.000000 33 H -0.037456 -0.000015 0.469466 -0.000000 0.000010 -0.000002 34 H -0.000222 0.000019 -0.000000 0.392908 0.088544 0.000237 35 Cl -0.005948 0.000874 0.000010 0.088544 17.756498 0.000015 36 H 0.000011 -0.000000 -0.000002 0.000237 0.000015 0.589155 37 O 0.404989 0.010450 -0.007658 -0.000000 -0.000008 0.000000 38 C -0.055612 -0.000441 0.003533 -0.000000 -0.000011 0.000000 39 H 0.003146 -0.000213 -0.000496 -0.000000 0.000000 0.000000 40 H -0.008293 0.000161 0.001488 0.000000 0.000000 0.000000 41 H -0.007283 0.000123 0.000995 -0.000000 -0.000000 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 0.000000 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 8 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 9 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 C -0.000000 0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000000 -0.000000 -0.000001 0.000001 12 C 0.000083 0.000078 -0.000001 0.000007 -0.000008 13 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 0.000000 0.000000 -0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 -0.000000 -0.000000 0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.001987 0.000793 -0.000076 0.000380 0.000132 25 C 0.001710 -0.000289 0.000108 -0.000406 -0.000064 26 C 0.013182 -0.005781 0.000501 -0.002489 -0.001436 27 C -0.050011 0.001841 -0.001083 0.002648 0.001385 28 H -0.000135 0.000022 0.000000 -0.000003 -0.000001 29 C -0.081302 -0.007335 -0.000908 0.004429 0.003591 30 H -0.000070 -0.000082 0.000002 -0.000027 0.000003 31 C 0.404989 -0.055612 0.003146 -0.008293 -0.007283 32 H 0.010450 -0.000441 -0.000213 0.000161 0.000123 33 H -0.007658 0.003533 -0.000496 0.001488 0.000995 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000008 -0.000011 0.000000 0.000000 -0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.810114 0.230176 -0.027155 -0.036377 -0.036130 38 C 0.230176 4.764261 0.404159 0.409026 0.409936 39 H -0.027155 0.404159 0.516829 -0.018796 -0.018480 40 H -0.036377 0.409026 -0.018796 0.539663 -0.031649 41 H -0.036130 0.409936 -0.018480 -0.031649 0.537418 Mulliken charges: 1 1 C -0.183307 2 C -0.046373 3 C 0.160274 4 C -0.182661 5 C -0.139948 6 C -0.181970 7 C 0.213635 8 O -0.369457 9 C 0.025093 10 C -0.180659 11 C 0.026532 12 C 0.092824 13 O -0.389039 14 H 0.147872 15 H 0.108213 16 H 0.148421 17 H 0.110051 18 H 0.103375 19 H 0.098636 20 H 0.084612 21 H 0.144788 22 H 0.090652 23 H 0.176945 24 C 0.000467 25 C -0.060398 26 C -0.146591 27 C -0.188326 28 H 0.141949 29 C -0.148298 30 H 0.160949 31 C 0.313281 32 H 0.152852 33 H 0.154527 34 H 0.231865 35 Cl -0.824008 36 H 0.113197 37 O -0.229868 38 C -0.154275 39 H 0.142461 40 H 0.140239 41 H 0.141468 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035435 2 C -0.046373 3 C 0.160274 4 C -0.074448 5 C 0.008473 6 C -0.037182 7 C 0.326833 8 O -0.369457 9 C 0.214382 10 C 0.032767 11 C 0.111144 12 C 0.269769 13 O -0.157174 24 C 0.000467 25 C 0.081551 26 C 0.014358 27 C -0.035474 29 C 0.006229 31 C 0.313281 35 Cl -0.824008 37 O -0.229868 38 C 0.269893 Electronic spatial extent (au): = 8770.4920 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.2356 Y= 16.7669 Z= 3.5356 Tot= 19.0119 Quadrupole moment (field-independent basis, Debye-Ang): XX= -92.3965 YY= -177.0812 ZZ= -136.2723 XY= -14.3409 XZ= 12.3219 YZ= -13.6883 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 42.8535 YY= -41.8312 ZZ= -1.0223 XY= -14.3409 XZ= 12.3219 YZ= -13.6883 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -369.3308 YYY= 415.9447 ZZZ= 29.7316 XYY= 43.7410 XXY= 84.1786 XXZ= 1.0832 XZZ= -26.4122 YZZ= 69.9564 YYZ= 55.8749 XYZ= 20.0887 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5950.7399 YYYY= -3996.4654 ZZZZ= -604.9620 XXXY= -170.4442 XXXZ= 409.2159 YYYX= -189.3288 YYYZ= -140.6190 ZZZX= -30.7048 ZZZY= -2.2636 XXYY= -1847.3651 XXZZ= -1394.2263 YYZZ= -673.1831 XXYZ= -36.2469 YYXZ= 7.4076 ZZXY= -4.3661 N-N= 1.900608870381D+03 E-N=-7.046706987188D+03 KE= 1.378344198824D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 591.535 32.009 366.870 27.718 -33.657 285.140 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53959 LenP2D= 109361. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014925 0.000026222 -0.000015544 2 6 -0.000011500 0.000000779 -0.000017978 3 6 0.000002534 -0.000007325 0.000005515 4 6 0.000014136 0.000013431 0.000026366 5 6 0.000009144 0.000039210 0.000028205 6 6 -0.000006369 0.000048456 0.000006647 7 6 -0.000023235 -0.000008950 -0.000038102 8 8 -0.000085875 0.000031747 -0.000060857 9 6 0.000052430 -0.000020180 -0.000017005 10 6 0.000041496 -0.000044928 0.000021088 11 6 -0.000004389 0.000008725 0.000004094 12 6 -0.000010585 -0.000002220 -0.000005992 13 8 0.000006438 -0.000035063 0.000003811 14 1 -0.000025618 0.000033704 -0.000033721 15 1 0.000026821 0.000005073 0.000042658 16 1 0.000017043 0.000053912 0.000046079 17 1 0.000083054 -0.000046158 0.000067173 18 1 0.000060535 -0.000067020 -0.000024828 19 1 0.000048058 -0.000095337 -0.000026855 20 1 -0.000002557 0.000029102 0.000035243 21 1 -0.000009027 0.000067712 0.000008720 22 1 0.000036990 -0.000007598 0.000084680 23 1 -0.000013698 -0.000015018 -0.000019223 24 6 -0.000013165 -0.000000361 -0.000009125 25 6 -0.000010016 -0.000014404 -0.000028217 26 6 -0.000010186 0.000018269 0.000006387 27 6 -0.000013093 -0.000015167 -0.000032027 28 1 -0.000011968 -0.000027885 -0.000040424 29 6 -0.000013716 0.000018341 0.000003853 30 1 -0.000012666 0.000030166 0.000022600 31 6 -0.000009679 0.000002476 -0.000016184 32 1 -0.000010327 -0.000026799 -0.000047071 33 1 -0.000011351 0.000032100 0.000016282 34 1 0.000014183 -0.000034030 0.000013020 35 17 0.000026926 -0.000045233 0.000036384 36 1 -0.000054965 -0.000036182 -0.000011377 37 8 -0.000011918 0.000003340 -0.000022836 38 6 -0.000011651 0.000020501 -0.000006946 39 1 -0.000011417 0.000014190 -0.000013583 40 1 -0.000011836 0.000011287 0.000015754 41 1 -0.000014054 0.000041115 -0.000006664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095337 RMS 0.000031172 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 40 Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09988 NET REACTION COORDINATE UP TO THIS POINT = 5.59519 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.055242 -0.246104 0.346123 2 6 0 2.858257 -0.303492 -0.357300 3 6 0 2.208863 -1.538656 -0.490304 4 6 0 2.747679 -2.691264 0.076542 5 6 0 3.948902 -2.612277 0.770724 6 6 0 4.605050 -1.393660 0.909511 7 6 0 2.223947 0.900210 -1.004812 8 8 0 3.073761 2.040977 -0.911230 9 6 0 2.425825 3.114336 -0.224425 10 6 0 1.306589 2.469640 0.578408 11 6 0 0.849412 1.358913 -0.400947 12 6 0 0.068404 0.346036 0.307842 13 8 0 1.029054 -1.522202 -1.157173 14 1 0 4.553760 0.706949 0.444041 15 1 0 2.219707 -3.628558 -0.028665 16 1 0 4.370251 -3.508746 1.205714 17 1 0 0.498166 3.154548 0.820970 18 1 0 1.689973 2.032161 1.499849 19 1 0 3.162462 3.617724 0.399827 20 1 0 0.274729 1.820140 -1.199696 21 1 0 5.538564 -1.336225 1.451849 22 1 0 2.023852 3.829839 -0.947742 23 1 0 0.618518 -0.247878 1.027351 24 6 0 -1.299705 0.159617 0.279200 25 6 0 -1.874047 -0.811847 1.155144 26 6 0 -2.170354 0.873830 -0.592365 27 6 0 -3.215923 -1.039085 1.171308 28 1 0 -1.220365 -1.372501 1.807120 29 6 0 -3.516076 0.642317 -0.592039 30 1 0 -1.766263 1.608409 -1.271749 31 6 0 -4.056542 -0.319360 0.293894 32 1 0 -3.661632 -1.770522 1.828639 33 1 0 -4.156883 1.189245 -1.263829 34 1 0 0.489796 -2.351990 -0.995299 35 17 0 -0.732085 -3.854005 -0.637989 36 1 0 2.049079 0.677870 -2.059462 37 8 0 -5.341531 -0.613000 0.363687 38 6 0 -6.287003 0.044493 -0.500862 39 1 0 -7.250588 -0.379927 -0.244234 40 1 0 -6.288620 1.116662 -0.314407 41 1 0 -6.052228 -0.162615 -1.543215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389558 0.000000 3 C 2.404042 1.401797 0.000000 4 C 2.785894 2.429383 1.392890 0.000000 5 C 2.406319 2.791493 2.402205 1.389628 0.000000 6 C 1.391611 2.417552 2.778887 2.414009 1.390977 7 C 2.548079 1.506825 2.492592 3.787124 4.297158 8 O 2.788365 2.418640 3.706616 4.845218 5.024700 9 C 3.777973 3.447637 4.665630 5.822299 6.008675 10 C 3.870957 3.312624 4.245313 5.381778 5.731027 11 C 3.662176 2.607864 3.201875 4.498372 5.172040 12 C 4.030753 2.940677 2.961532 4.056749 4.901443 13 O 3.611944 2.339024 1.355336 2.417112 3.664773 14 H 1.080008 2.130227 3.378503 3.865855 3.389666 15 H 3.866608 3.401737 2.140308 1.080899 2.159159 16 H 3.388652 3.873344 3.380729 2.139169 1.081854 17 H 4.943956 4.349298 5.164503 6.307774 6.720593 18 H 3.480814 3.204553 4.120764 5.045324 5.215859 19 H 3.965994 4.005211 5.318829 6.330868 6.290387 20 H 4.577248 3.448777 3.940257 5.300664 6.085098 21 H 2.147380 3.394643 3.860031 3.393617 2.149247 22 H 4.734336 4.257849 5.391124 6.640623 6.939726 23 H 3.503590 2.633777 2.549232 3.377499 4.092395 24 C 5.370712 4.231814 3.973201 4.954787 5.955911 25 C 6.010911 4.994058 4.461604 5.104503 6.107051 26 C 6.394768 5.169939 5.000805 6.111005 7.173301 27 C 7.360679 6.306616 5.695510 6.284327 7.346436 28 H 5.588856 4.739478 4.131025 4.525418 5.415947 29 C 7.680774 6.448393 6.127146 7.127018 8.256839 30 H 6.320336 5.087020 5.129942 6.378147 7.392496 31 C 8.112283 6.945412 6.430938 7.209064 8.340982 32 H 8.004490 7.031320 6.316168 6.707972 7.729681 33 H 8.490652 7.229264 6.968681 8.032928 9.181216 34 H 4.352766 3.195777 1.967669 2.522298 3.892557 35 Cl 6.074861 5.057221 3.745908 3.737818 5.043610 36 H 3.265770 2.124899 2.720437 4.049891 4.737546 37 O 9.403949 8.237241 7.654710 8.356851 9.511831 38 C 10.380937 9.153004 8.642119 9.457444 10.651249 39 H 11.322023 10.109766 9.533332 10.266963 11.464820 40 H 10.454133 9.256567 8.904430 9.813656 10.949400 41 H 10.282875 8.990160 8.440838 9.298174 10.553566 6 7 8 9 10 6 C 0.000000 7 C 3.820487 0.000000 8 O 4.178119 1.425585 0.000000 9 C 5.133893 2.356292 1.429553 0.000000 10 C 5.090634 2.410651 2.350675 1.520810 0.000000 11 C 4.837228 1.569843 2.381875 2.365956 1.549793 12 C 4.895886 2.583899 3.659390 3.674809 2.473055 13 O 4.132245 2.705376 4.115527 4.931376 4.361658 14 H 2.152174 2.750374 2.409728 3.281839 3.697195 15 H 3.400706 4.632777 5.801031 6.748883 6.195994 16 H 2.148594 5.378842 6.079619 7.049206 6.746898 17 H 6.128665 3.375476 3.297613 2.193248 1.086961 18 H 4.536785 2.799959 2.779974 2.164649 1.089691 19 H 5.239734 3.199798 2.052528 1.088910 2.189578 20 H 5.790418 2.164186 2.822510 2.693196 2.155977 21 H 1.081147 4.692922 4.802592 5.683884 5.758222 22 H 6.115301 2.937009 2.074529 1.093944 2.166504 23 H 4.149595 2.832878 3.876232 4.017186 2.838995 24 C 6.138086 3.822733 4.907530 4.781588 3.495498 25 C 6.509803 4.938634 6.073658 5.983897 4.606216 26 C 7.300907 4.413693 5.381882 5.126413 4.000807 27 C 7.833383 6.171592 7.306428 7.143410 5.754633 28 H 5.894201 4.993542 6.122155 6.128098 4.759966 29 C 8.506029 5.760620 6.744189 6.446100 5.288398 30 H 7.373191 4.061351 4.872671 4.575839 3.688796 31 C 8.749645 6.528287 7.606888 7.353911 6.051665 32 H 8.326155 7.057003 8.209747 8.070567 6.650209 33 H 9.389690 6.392623 7.289170 6.936742 5.906165 34 H 4.634869 3.685671 5.097264 5.850057 5.137297 35 Cl 6.077258 5.610280 7.022104 7.661672 6.754576 36 H 4.431593 1.091925 2.055838 3.073380 3.274154 37 O 9.992088 7.835754 8.915501 8.635434 7.331185 38 C 11.076743 8.568692 9.580097 9.241955 8.044178 39 H 11.954703 9.590830 10.625340 10.288014 9.056602 40 H 11.245965 8.543260 9.426809 8.940936 7.766265 41 H 11.004949 8.361491 9.409511 9.184498 8.098286 11 12 13 14 15 11 C 0.000000 12 C 1.462284 0.000000 13 O 2.984120 2.561139 0.000000 14 H 3.855030 4.501913 4.467276 0.000000 15 H 5.185670 4.531969 2.669816 4.946502 0.000000 16 H 6.218663 5.845631 4.548977 4.287879 2.482517 17 H 2.200172 2.887167 5.105574 4.751911 7.049547 18 H 2.184681 2.625525 4.486655 3.327490 5.887335 19 H 3.330715 4.503953 5.778799 3.226496 7.319904 20 H 1.086734 2.118543 3.426670 4.717114 5.902759 21 H 5.717059 5.836215 5.213182 2.481950 4.296688 22 H 2.789940 4.187738 5.447736 4.253226 7.517363 23 H 2.162204 1.083076 2.562145 4.091219 3.886897 24 C 2.553355 1.381049 3.211667 5.881310 5.179895 25 C 3.814557 2.414898 3.778810 6.642975 5.108237 26 C 3.064464 2.470016 4.036854 6.805564 6.313627 27 C 4.974870 3.667553 4.865702 7.996595 6.139331 28 H 4.076783 2.619567 3.724154 6.286701 4.504885 29 C 4.428037 3.707569 5.065838 8.136331 7.173351 30 H 2.768086 2.730329 4.198530 6.610541 6.697689 31 C 5.231424 4.178293 5.423626 8.672552 7.102545 32 H 5.925702 4.550364 5.565903 8.691815 6.441431 33 H 5.082947 4.586307 5.852971 8.889586 8.086888 34 H 3.775365 3.025739 1.002771 5.286266 2.357244 35 Cl 5.452691 4.379010 2.967906 7.064931 3.022445 36 H 2.157242 3.104402 2.587449 3.541440 4.764302 37 O 6.542238 5.494567 6.612413 9.983261 8.149837 38 C 7.257142 6.413745 7.510657 10.902010 9.277843 39 H 8.286020 7.375599 8.407777 11.874243 10.014317 40 H 7.142666 6.433725 7.824462 10.876594 9.746301 41 H 7.159083 6.414614 7.220946 10.825540 9.095687 16 17 18 19 20 16 H 0.000000 17 H 7.716253 0.000000 18 H 6.162147 1.772297 0.000000 19 H 7.272880 2.736853 2.427403 0.000000 20 H 7.138370 2.431801 3.055390 3.758827 0.000000 21 H 2.478988 6.780167 5.114683 5.594124 6.685902 22 H 7.999862 2.431476 3.055131 1.776898 2.676154 23 H 4.973990 3.410804 2.563171 4.669938 3.058534 24 C 6.816430 3.534893 3.732905 5.646591 2.724576 25 C 6.801991 4.633719 4.572684 6.749669 4.133989 26 C 8.075864 3.784203 4.541059 6.078843 2.691243 27 C 7.978123 5.612820 5.797267 7.935039 5.097203 28 H 6.014999 4.941661 4.489566 6.789109 4.633488 29 C 9.091611 4.941866 5.780191 7.378327 4.015808 30 H 8.365400 3.449298 4.450493 5.578874 2.053210 31 C 9.056183 5.752496 6.325062 8.223495 5.056499 32 H 8.241396 6.525001 6.573293 8.811524 6.128508 33 H 10.043992 5.466104 6.521822 7.889112 4.476755 34 H 4.608739 5.798350 5.185264 6.687825 4.182667 35 Cl 5.436201 7.263739 6.714437 8.489482 5.790088 36 H 5.794564 4.103188 3.825148 3.991299 2.278661 37 O 10.169221 6.964595 7.598012 9.498327 6.317176 38 C 11.362877 7.580118 8.460840 10.142564 6.833566 39 H 12.121706 8.583143 9.423037 11.172629 7.898329 40 H 11.718221 7.176525 8.233323 9.802468 6.660043 41 H 11.286331 7.713663 8.603427 10.147753 6.639255 21 22 23 24 25 21 H 0.000000 22 H 6.693240 0.000000 23 H 5.056832 4.743810 0.000000 24 C 7.097505 5.101171 2.098896 0.000000 25 C 7.437056 6.415683 2.558764 1.428596 0.000000 26 C 8.275903 5.143505 3.414604 1.423992 2.446035 27 C 8.764020 7.460029 3.917866 2.429945 1.361077 28 H 6.768357 6.721499 2.292228 2.165230 1.080142 29 C 9.490975 6.401376 4.528768 2.429887 2.804193 30 H 8.333628 4.405077 3.797216 2.173044 3.429149 31 C 9.718073 7.465166 4.732786 2.798175 2.397411 32 H 9.218145 8.449678 4.613046 3.421242 2.137315 33 H 10.380492 6.728606 5.488105 3.406543 3.881641 34 H 5.701786 6.369505 2.921467 3.336890 3.547422 35 Cl 7.073025 8.169002 4.195431 4.156031 3.711352 36 H 5.344379 3.342374 3.525894 4.117315 5.286195 37 O 10.958267 8.701007 6.007990 4.115875 3.562216 38 C 12.064969 9.143241 7.078639 5.049246 4.790600 39 H 12.936522 10.209421 7.972277 5.998174 5.572432 40 H 12.207317 8.766962 7.167345 5.114447 5.036584 41 H 12.028891 9.028695 7.149401 5.100147 5.015958 26 27 28 29 30 26 C 0.000000 27 C 2.804104 0.000000 28 H 3.421405 2.120773 0.000000 29 C 1.365490 2.454912 3.884037 0.000000 30 H 1.079101 3.883203 4.320100 2.111205 0.000000 31 C 2.401429 1.412268 3.382730 1.414851 3.378300 32 H 3.883010 1.079695 2.473595 3.420915 4.962057 33 H 2.120530 3.432310 4.961493 1.077528 2.427103 34 H 4.200556 4.488904 3.426018 5.017519 4.566289 35 Cl 4.941976 4.167348 3.517789 5.288632 5.595458 36 H 4.471509 6.411400 5.462942 5.755479 4.005400 37 O 3.630572 2.313440 4.432194 2.412782 4.515733 38 C 4.200353 3.660850 5.745039 2.836150 4.845327 39 H 5.244223 4.326288 6.446460 3.887484 5.923435 40 H 4.134772 4.036837 6.031916 2.826497 4.648659 41 H 4.128835 4.022618 6.002955 2.825724 4.645397 31 32 33 34 35 31 C 0.000000 32 H 2.148783 0.000000 33 H 2.170819 4.309159 0.000000 34 H 5.144201 5.054413 5.848426 0.000000 35 Cl 4.941067 4.359749 6.128237 1.968937 0.000000 36 H 6.619015 7.329678 6.277619 3.569854 5.503939 37 O 1.319959 2.511573 2.701904 6.235006 5.723152 38 C 2.395617 3.951382 2.535741 7.205040 6.787798 39 H 3.239626 4.371631 3.615644 8.022884 7.396968 40 H 2.722932 4.453037 2.334732 7.644742 7.462394 41 H 2.717039 4.435055 2.344762 6.920380 6.538327 36 37 38 39 40 36 H 0.000000 37 O 7.884105 0.000000 38 C 8.504155 1.440020 0.000000 39 H 9.534033 2.017025 1.083737 0.000000 40 H 8.529653 2.085310 1.088263 1.780473 0.000000 41 H 8.161133 2.084278 1.088353 1.780630 1.789525 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3889394 0.1588500 0.1217346 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1900.5324536866 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1900.4412037208 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53961 LenP2D= 109355. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.99D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000438 -0.001025 -0.001659 Rot= 1.000000 0.000544 0.000020 -0.000087 Ang= 0.06 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 27126147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2991. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3006 2955. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3007. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 2974 663. Error on total polarization charges = 0.01953 SCF Done: E(RB3LYP) = -1383.68720454 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.60034705D+02 **** Warning!!: The smallest alpha delta epsilon is 0.96441519D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41710 -19.20786 -19.14976 -19.14147 -10.29433 Alpha occ. eigenvalues -- -10.25743 -10.24698 -10.24184 -10.23705 -10.22791 Alpha occ. eigenvalues -- -10.22614 -10.22170 -10.22026 -10.21368 -10.21083 Alpha occ. eigenvalues -- -10.20482 -10.19579 -10.18290 -10.17852 -10.17746 Alpha occ. eigenvalues -- -10.17321 -10.17130 -9.34987 -7.10620 -7.10548 Alpha occ. eigenvalues -- -7.10543 -1.12045 -1.05865 -1.05341 -0.90579 Alpha occ. eigenvalues -- -0.86193 -0.85169 -0.80334 -0.79737 -0.78766 Alpha occ. eigenvalues -- -0.75413 -0.74398 -0.72994 -0.70914 -0.69059 Alpha occ. eigenvalues -- -0.65756 -0.63871 -0.62931 -0.61130 -0.60785 Alpha occ. eigenvalues -- -0.57811 -0.57066 -0.54635 -0.54561 -0.52823 Alpha occ. eigenvalues -- -0.51197 -0.50400 -0.49797 -0.49030 -0.47921 Alpha occ. eigenvalues -- -0.47551 -0.46721 -0.45446 -0.44419 -0.44384 Alpha occ. eigenvalues -- -0.43578 -0.43244 -0.42561 -0.42100 -0.41495 Alpha occ. eigenvalues -- -0.40263 -0.39536 -0.38772 -0.37874 -0.37365 Alpha occ. eigenvalues -- -0.36815 -0.36228 -0.35768 -0.34673 -0.34244 Alpha occ. eigenvalues -- -0.33868 -0.30225 -0.28246 -0.27573 -0.25908 Alpha occ. eigenvalues -- -0.25556 -0.25009 -0.24921 -0.23138 Alpha virt. eigenvalues -- -0.13494 -0.04349 -0.01878 -0.00783 -0.00292 Alpha virt. eigenvalues -- 0.03169 0.04144 0.04493 0.05053 0.05683 Alpha virt. eigenvalues -- 0.06499 0.07282 0.07556 0.08602 0.08747 Alpha virt. eigenvalues -- 0.09210 0.09627 0.09796 0.10446 0.10965 Alpha virt. eigenvalues -- 0.11330 0.11714 0.12165 0.12297 0.12964 Alpha virt. eigenvalues -- 0.13450 0.14027 0.14381 0.14669 0.15322 Alpha virt. eigenvalues -- 0.16256 0.16653 0.17238 0.17842 0.18306 Alpha virt. eigenvalues -- 0.18842 0.19551 0.19818 0.20012 0.20370 Alpha virt. eigenvalues -- 0.21234 0.21308 0.21543 0.21927 0.22700 Alpha virt. eigenvalues -- 0.22981 0.23149 0.23741 0.24353 0.24710 Alpha virt. eigenvalues -- 0.24991 0.25509 0.25819 0.27028 0.27229 Alpha virt. eigenvalues -- 0.27691 0.27987 0.28541 0.29110 0.29625 Alpha virt. eigenvalues -- 0.30273 0.30752 0.31073 0.32121 0.32174 Alpha virt. eigenvalues -- 0.32514 0.33475 0.33499 0.33654 0.34148 Alpha virt. eigenvalues -- 0.34646 0.35176 0.35295 0.35607 0.36230 Alpha virt. eigenvalues -- 0.36712 0.37116 0.37391 0.37637 0.38266 Alpha virt. eigenvalues -- 0.38576 0.38763 0.39261 0.39544 0.39756 Alpha virt. eigenvalues -- 0.40267 0.40643 0.41020 0.41212 0.41640 Alpha virt. eigenvalues -- 0.42317 0.42440 0.42806 0.42930 0.43381 Alpha virt. eigenvalues -- 0.43718 0.44149 0.44264 0.44604 0.45095 Alpha virt. eigenvalues -- 0.45522 0.45860 0.46329 0.46445 0.46948 Alpha virt. eigenvalues -- 0.47020 0.47675 0.48388 0.48415 0.48973 Alpha virt. eigenvalues -- 0.49519 0.49878 0.50019 0.50346 0.50919 Alpha virt. eigenvalues -- 0.51489 0.52107 0.52419 0.53287 0.53784 Alpha virt. eigenvalues -- 0.54102 0.55173 0.55682 0.57135 0.57924 Alpha virt. eigenvalues -- 0.58230 0.58984 0.59474 0.59854 0.60461 Alpha virt. eigenvalues -- 0.60682 0.61191 0.61541 0.62160 0.62756 Alpha virt. eigenvalues -- 0.63273 0.63916 0.64523 0.65361 0.66062 Alpha virt. eigenvalues -- 0.66529 0.66816 0.67131 0.67631 0.68033 Alpha virt. eigenvalues -- 0.68096 0.68744 0.69456 0.70641 0.71245 Alpha virt. eigenvalues -- 0.71836 0.72173 0.72480 0.73545 0.74159 Alpha virt. eigenvalues -- 0.74811 0.75109 0.76162 0.76441 0.76744 Alpha virt. eigenvalues -- 0.77564 0.78439 0.78777 0.79158 0.79908 Alpha virt. eigenvalues -- 0.80287 0.81134 0.81672 0.82082 0.83058 Alpha virt. eigenvalues -- 0.83568 0.84349 0.85017 0.85420 0.86325 Alpha virt. eigenvalues -- 0.86666 0.87744 0.88169 0.88989 0.89416 Alpha virt. eigenvalues -- 0.90342 0.90978 0.91475 0.91921 0.92356 Alpha virt. eigenvalues -- 0.92974 0.93454 0.94308 0.94503 0.94892 Alpha virt. eigenvalues -- 0.95482 0.96221 0.96430 0.97236 0.97556 Alpha virt. eigenvalues -- 0.98110 0.98554 0.99017 0.99783 1.00357 Alpha virt. eigenvalues -- 1.00640 1.01556 1.01948 1.02250 1.03545 Alpha virt. eigenvalues -- 1.03989 1.04522 1.04839 1.05237 1.06540 Alpha virt. eigenvalues -- 1.06762 1.07206 1.07776 1.08219 1.08887 Alpha virt. eigenvalues -- 1.09903 1.10403 1.11322 1.11666 1.13310 Alpha virt. eigenvalues -- 1.13789 1.14264 1.15029 1.15742 1.15975 Alpha virt. eigenvalues -- 1.17099 1.17604 1.18202 1.18751 1.19331 Alpha virt. eigenvalues -- 1.19758 1.20123 1.21223 1.21429 1.21920 Alpha virt. eigenvalues -- 1.22515 1.23792 1.24074 1.24536 1.25109 Alpha virt. eigenvalues -- 1.25991 1.26755 1.26858 1.28182 1.29360 Alpha virt. eigenvalues -- 1.29929 1.30167 1.30613 1.31632 1.31904 Alpha virt. eigenvalues -- 1.32136 1.32553 1.33037 1.34094 1.34292 Alpha virt. eigenvalues -- 1.34960 1.35602 1.35764 1.36642 1.37320 Alpha virt. eigenvalues -- 1.37580 1.38000 1.38749 1.38936 1.39134 Alpha virt. eigenvalues -- 1.39659 1.40458 1.41141 1.42016 1.42841 Alpha virt. eigenvalues -- 1.43303 1.43547 1.44590 1.45366 1.45550 Alpha virt. eigenvalues -- 1.46195 1.47355 1.47590 1.48194 1.49319 Alpha virt. eigenvalues -- 1.49479 1.50426 1.50581 1.51315 1.51926 Alpha virt. eigenvalues -- 1.52645 1.53081 1.53457 1.54129 1.54950 Alpha virt. eigenvalues -- 1.55504 1.56499 1.57332 1.57526 1.58506 Alpha virt. eigenvalues -- 1.59165 1.59433 1.59660 1.61705 1.62349 Alpha virt. eigenvalues -- 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eigenvalues -- 2.25046 2.25946 2.26513 2.27606 2.28116 Alpha virt. eigenvalues -- 2.29014 2.30495 2.30713 2.31813 2.33120 Alpha virt. eigenvalues -- 2.33900 2.34144 2.34979 2.36790 2.37056 Alpha virt. eigenvalues -- 2.37544 2.38786 2.40437 2.41359 2.41945 Alpha virt. eigenvalues -- 2.43234 2.45273 2.46251 2.48262 2.49429 Alpha virt. eigenvalues -- 2.50058 2.50685 2.52458 2.53735 2.54396 Alpha virt. eigenvalues -- 2.55074 2.56700 2.57602 2.58356 2.59479 Alpha virt. eigenvalues -- 2.60498 2.62003 2.63293 2.64415 2.64892 Alpha virt. eigenvalues -- 2.65449 2.66426 2.66550 2.67598 2.68619 Alpha virt. eigenvalues -- 2.68723 2.70413 2.70676 2.71254 2.71959 Alpha virt. eigenvalues -- 2.72514 2.73576 2.74225 2.74405 2.74989 Alpha virt. eigenvalues -- 2.76083 2.76307 2.76446 2.76697 2.78005 Alpha virt. eigenvalues -- 2.78375 2.78776 2.80228 2.80372 2.81413 Alpha virt. eigenvalues -- 2.82317 2.82985 2.83426 2.84136 2.84593 Alpha virt. eigenvalues -- 2.85359 2.85665 2.86120 2.86267 2.86661 Alpha virt. eigenvalues -- 2.87857 2.88339 2.89632 2.90095 2.90986 Alpha virt. eigenvalues -- 2.91764 2.91860 2.92265 2.92987 2.93507 Alpha virt. eigenvalues -- 2.95441 2.95762 2.96308 2.96646 2.97545 Alpha virt. eigenvalues -- 2.97906 2.98505 2.98821 2.99703 3.00650 Alpha virt. eigenvalues -- 3.00960 3.01674 3.02127 3.02374 3.03099 Alpha virt. eigenvalues -- 3.03373 3.03458 3.03757 3.04656 3.05217 Alpha virt. eigenvalues -- 3.05868 3.06519 3.07043 3.07167 3.07645 Alpha virt. eigenvalues -- 3.07933 3.09609 3.09907 3.10185 3.11142 Alpha virt. eigenvalues -- 3.12318 3.12594 3.13280 3.13449 3.13896 Alpha virt. eigenvalues -- 3.14214 3.15173 3.15807 3.16213 3.16676 Alpha virt. eigenvalues -- 3.17488 3.17663 3.17971 3.19473 3.20576 Alpha virt. eigenvalues -- 3.20870 3.20977 3.21323 3.22308 3.22557 Alpha virt. eigenvalues -- 3.23670 3.24233 3.24947 3.25271 3.26777 Alpha virt. eigenvalues -- 3.26909 3.27446 3.27754 3.28244 3.28571 Alpha virt. eigenvalues -- 3.29230 3.30081 3.30200 3.30978 3.31376 Alpha virt. eigenvalues -- 3.32413 3.33779 3.33815 3.34432 3.35046 Alpha virt. eigenvalues -- 3.35524 3.36254 3.37034 3.37270 3.38357 Alpha virt. eigenvalues -- 3.38774 3.39747 3.40106 3.40351 3.41593 Alpha virt. eigenvalues -- 3.42428 3.42906 3.44358 3.44487 3.44890 Alpha virt. eigenvalues -- 3.45091 3.45575 3.45879 3.46468 3.47347 Alpha virt. eigenvalues -- 3.48452 3.48992 3.49822 3.50077 3.50201 Alpha virt. eigenvalues -- 3.51031 3.51627 3.51774 3.52672 3.52768 Alpha virt. eigenvalues -- 3.54078 3.54842 3.55151 3.55933 3.57060 Alpha virt. eigenvalues -- 3.58299 3.59050 3.59381 3.59734 3.60776 Alpha virt. eigenvalues -- 3.61539 3.61955 3.62635 3.63233 3.64766 Alpha virt. eigenvalues -- 3.65131 3.65763 3.66977 3.67535 3.67974 Alpha virt. eigenvalues -- 3.69246 3.69424 3.70357 3.70907 3.71687 Alpha virt. eigenvalues -- 3.72237 3.73184 3.73676 3.74537 3.75545 Alpha virt. eigenvalues -- 3.76101 3.76659 3.77429 3.77523 3.78468 Alpha virt. eigenvalues -- 3.79157 3.79857 3.80181 3.80635 3.80990 Alpha virt. eigenvalues -- 3.81452 3.82616 3.83159 3.84418 3.85167 Alpha virt. eigenvalues -- 3.85663 3.86031 3.86402 3.87275 3.87507 Alpha virt. eigenvalues -- 3.87604 3.88453 3.88746 3.89404 3.90635 Alpha virt. eigenvalues -- 3.91458 3.91623 3.91868 3.93107 3.94510 Alpha virt. eigenvalues -- 3.94905 3.96302 3.96509 3.97418 3.97695 Alpha virt. eigenvalues -- 3.98397 3.99076 3.99982 4.01313 4.02331 Alpha virt. eigenvalues -- 4.02845 4.03144 4.04038 4.05117 4.05461 Alpha virt. eigenvalues -- 4.06422 4.06702 4.07528 4.08745 4.09335 Alpha virt. eigenvalues -- 4.09561 4.09947 4.10633 4.11778 4.12280 Alpha virt. eigenvalues -- 4.12773 4.13742 4.14622 4.15278 4.16043 Alpha virt. eigenvalues -- 4.16976 4.17369 4.18753 4.19752 4.20059 Alpha virt. eigenvalues -- 4.20584 4.20818 4.21426 4.22474 4.22996 Alpha virt. eigenvalues -- 4.23103 4.23802 4.24716 4.24964 4.25079 Alpha virt. eigenvalues -- 4.26027 4.27405 4.27455 4.27927 4.28622 Alpha virt. eigenvalues -- 4.29487 4.29740 4.30939 4.31752 4.32794 Alpha virt. eigenvalues -- 4.33383 4.33858 4.34900 4.35576 4.37379 Alpha virt. eigenvalues -- 4.38040 4.38328 4.38640 4.40461 4.41554 Alpha virt. eigenvalues -- 4.43578 4.43700 4.44381 4.45326 4.47369 Alpha virt. eigenvalues -- 4.48605 4.49272 4.49611 4.50634 4.51588 Alpha virt. eigenvalues -- 4.52140 4.52436 4.53031 4.53796 4.55126 Alpha virt. eigenvalues -- 4.56173 4.57540 4.59515 4.60686 4.61368 Alpha virt. eigenvalues -- 4.61744 4.64039 4.64404 4.65514 4.66333 Alpha virt. eigenvalues -- 4.68032 4.68518 4.68685 4.70386 4.70810 Alpha virt. eigenvalues -- 4.71088 4.71541 4.72451 4.72917 4.73383 Alpha virt. eigenvalues -- 4.74589 4.75962 4.76607 4.77328 4.79195 Alpha virt. eigenvalues -- 4.80388 4.80914 4.81490 4.82809 4.86198 Alpha virt. eigenvalues -- 4.86301 4.88618 4.89313 4.90254 4.90951 Alpha virt. eigenvalues -- 4.91301 4.93379 4.93971 4.95529 4.95863 Alpha virt. eigenvalues -- 4.96693 4.97496 4.97712 4.99661 5.00078 Alpha virt. eigenvalues -- 5.01846 5.02232 5.03147 5.04458 5.05226 Alpha virt. eigenvalues -- 5.07585 5.10503 5.11622 5.12100 5.12867 Alpha virt. eigenvalues -- 5.14174 5.14629 5.16907 5.17164 5.18406 Alpha virt. eigenvalues -- 5.19421 5.20217 5.22167 5.23017 5.24856 Alpha virt. eigenvalues -- 5.25656 5.26367 5.27102 5.29458 5.30194 Alpha virt. eigenvalues -- 5.30308 5.31708 5.32181 5.33909 5.34641 Alpha virt. eigenvalues -- 5.35118 5.36457 5.37781 5.38288 5.40345 Alpha virt. eigenvalues -- 5.42274 5.42866 5.44753 5.45447 5.47905 Alpha virt. eigenvalues -- 5.50427 5.51831 5.52477 5.53216 5.54535 Alpha virt. eigenvalues -- 5.54859 5.55828 5.57910 5.59065 5.60677 Alpha virt. eigenvalues -- 5.61219 5.63934 5.64386 5.66607 5.68558 Alpha virt. eigenvalues -- 5.69396 5.70693 5.73262 5.75422 5.76349 Alpha virt. eigenvalues -- 5.79149 5.81652 5.84554 5.87229 5.89079 Alpha virt. eigenvalues -- 5.93577 5.94308 5.98241 6.01235 6.05881 Alpha virt. eigenvalues -- 6.06016 6.09530 6.10384 6.20633 6.22176 Alpha virt. eigenvalues -- 6.25502 6.31553 6.33109 6.41905 6.43271 Alpha virt. eigenvalues -- 6.49507 6.58427 6.66495 6.68633 6.78685 Alpha virt. eigenvalues -- 6.81982 6.84486 6.85989 6.89042 6.90618 Alpha virt. eigenvalues -- 6.91176 6.93017 7.13565 7.16482 7.27400 Alpha virt. eigenvalues -- 7.28458 7.41733 7.47133 7.49019 7.57571 Alpha virt. eigenvalues -- 8.13132 8.13220 8.16935 8.19495 8.27246 Alpha virt. eigenvalues -- 10.78274 10.82084 10.97124 22.65055 22.80082 Alpha virt. eigenvalues -- 23.00796 23.06133 23.11515 23.13674 23.14905 Alpha virt. eigenvalues -- 23.20413 23.22461 23.25729 23.27930 23.31119 Alpha virt. eigenvalues -- 23.35201 23.41210 23.49713 23.55505 24.02214 Alpha virt. eigenvalues -- 24.05871 24.82469 44.24677 44.31321 44.43182 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.337558 0.024941 0.259897 -0.272797 0.143699 0.302095 2 C 0.024941 6.426713 -0.451744 0.345649 -0.293701 0.157565 3 C 0.259897 -0.451744 5.883721 -0.028276 0.301622 -0.279587 4 C -0.272797 0.345649 -0.028276 5.510591 0.119255 0.172472 5 C 0.143699 -0.293701 0.301622 0.119255 5.263935 0.276523 6 C 0.302095 0.157565 -0.279587 0.172472 0.276523 5.161518 7 C -0.067178 0.251896 -0.052631 0.003010 -0.003091 0.004935 8 O 0.035550 -0.136622 0.006238 -0.000507 0.000498 0.001421 9 C -0.007347 0.020531 0.000550 0.000230 -0.000148 0.000111 10 C 0.002107 -0.021446 0.004665 -0.000617 0.000337 -0.000648 11 C 0.036002 -0.002391 -0.073523 0.006443 -0.002492 0.002765 12 C -0.010679 -0.019375 -0.006970 -0.001199 0.001164 -0.001074 13 O 0.005148 -0.163272 0.372695 -0.078450 0.011898 -0.001930 14 H 0.437102 -0.066751 0.018204 -0.007675 0.013678 -0.036674 15 H -0.013403 0.044904 -0.113954 0.455891 -0.078276 0.024975 16 H 0.009420 -0.004461 0.011918 -0.037369 0.427217 -0.037817 17 H -0.000179 0.000410 -0.000008 -0.000011 0.000002 0.000003 18 H 0.002343 -0.002517 0.001509 -0.000108 -0.000017 0.000293 19 H -0.001728 0.005955 -0.000238 0.000029 -0.000025 -0.000197 20 H -0.000669 0.008727 -0.000877 0.000094 -0.000010 0.000024 21 H -0.044711 0.012494 -0.004855 0.012203 -0.040149 0.434496 22 H 0.000965 -0.003272 0.000385 -0.000021 0.000006 0.000022 23 H -0.002639 0.011353 -0.006517 0.004961 -0.000952 0.000890 24 C 0.002323 -0.034599 0.025820 -0.003895 0.001369 -0.000860 25 C -0.000091 0.001909 -0.001838 0.000312 -0.000091 0.000062 26 C -0.000098 -0.001478 0.002933 0.000267 -0.000015 -0.000001 27 C 0.000049 -0.001008 0.000431 -0.000346 0.000081 -0.000021 28 H -0.000127 0.000008 0.000065 0.001512 -0.000191 0.000049 29 C 0.000013 -0.000166 -0.000097 -0.000049 0.000004 -0.000002 30 H 0.000006 -0.000192 0.000182 0.000006 -0.000000 -0.000000 31 C -0.000004 0.000081 0.000053 0.000032 -0.000004 0.000001 32 H 0.000000 -0.000004 0.000001 -0.000003 0.000001 -0.000000 33 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 34 H 0.001228 0.008894 -0.027777 -0.014083 0.004202 -0.000851 35 Cl -0.000531 0.000910 -0.005724 -0.005936 -0.005729 0.000616 36 H 0.004876 -0.073660 0.004529 0.000454 -0.000404 0.000651 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0.372695 0.018204 -0.113954 0.011918 -0.000008 0.001509 4 C -0.078450 -0.007675 0.455891 -0.037369 -0.000011 -0.000108 5 C 0.011898 0.013678 -0.078276 0.427217 0.000002 -0.000017 6 C -0.001930 -0.036674 0.024975 -0.037817 0.000003 0.000293 7 C 0.004521 -0.012082 -0.001039 0.000218 0.007650 -0.010489 8 O -0.000157 0.026692 0.000009 0.000001 0.004674 0.005762 9 C 0.000249 -0.002578 -0.000001 0.000000 -0.020465 -0.030665 10 C 0.001398 0.000261 -0.000021 0.000002 0.408690 0.417788 11 C 0.023629 0.002995 0.000680 -0.000023 -0.027225 -0.035050 12 C -0.017036 -0.000121 0.000669 -0.000004 0.000034 0.005350 13 O 7.964892 -0.000128 -0.004477 -0.000185 -0.000012 -0.000061 14 H -0.000128 0.483160 -0.000071 -0.000246 -0.000024 0.000777 15 H -0.004477 -0.000071 0.544140 -0.008101 -0.000000 0.000004 16 H -0.000185 -0.000246 -0.008101 0.495094 -0.000000 -0.000000 17 H -0.000012 -0.000024 -0.000000 -0.000000 0.543341 -0.019025 18 H -0.000061 0.000777 0.000004 -0.000000 -0.019025 0.559706 19 H 0.000007 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0.040857 -0.000179 0.000000 -0.000001 36 H 0.007248 0.001301 0.000080 0.000000 -0.000372 0.000454 37 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 38 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C -0.001728 -0.000669 -0.044711 0.000965 -0.002639 0.002323 2 C 0.005955 0.008727 0.012494 -0.003272 0.011353 -0.034599 3 C -0.000238 -0.000877 -0.004855 0.000385 -0.006517 0.025820 4 C 0.000029 0.000094 0.012203 -0.000021 0.004961 -0.003895 5 C -0.000025 -0.000010 -0.040149 0.000006 -0.000952 0.001369 6 C -0.000197 0.000024 0.434496 0.000022 0.000890 -0.000860 7 C 0.013757 -0.023031 -0.000361 -0.025424 -0.009684 0.020542 8 O -0.043798 0.004279 -0.000132 -0.036927 0.000286 -0.000972 9 C 0.409369 0.001318 0.000016 0.416466 0.000174 0.001458 10 C -0.019200 -0.035851 -0.000018 -0.046455 -0.005219 0.005690 11 C 0.000135 0.443024 0.000003 0.015111 -0.032407 -0.026335 12 C -0.000715 -0.034580 0.000003 0.001742 0.409934 0.117432 13 O 0.000007 -0.001132 0.000012 -0.000015 -0.015033 0.012739 14 H -0.002476 -0.000093 -0.004047 0.000731 -0.000083 0.000081 15 H 0.000000 0.000000 0.000009 0.000000 0.000138 -0.001601 16 H -0.000000 -0.000000 -0.003902 0.000000 0.000001 0.000017 17 H 0.002158 -0.005333 0.000000 -0.005349 0.000214 0.000017 18 H -0.012751 0.004550 -0.000008 0.008202 0.001121 -0.001486 19 H 0.603715 0.000237 0.000008 -0.051356 -0.000044 0.000023 20 H 0.000237 0.568911 -0.000000 0.000047 0.002385 -0.006067 21 H 0.000008 -0.000000 0.494126 -0.000001 -0.000000 -0.000005 22 H -0.051356 0.000047 -0.000001 0.630617 0.000050 -0.000357 23 H -0.000044 0.002385 -0.000000 0.000050 0.478099 -0.019083 24 C 0.000023 -0.006067 -0.000005 -0.000357 -0.019083 5.426735 25 C -0.000006 0.000803 0.000000 0.000022 -0.008340 0.175954 26 C -0.000026 -0.003731 -0.000000 0.000173 0.012235 0.314251 27 C 0.000000 -0.000169 -0.000000 -0.000002 -0.000662 0.095962 28 H -0.000000 0.000022 0.000000 0.000000 0.003021 -0.044754 29 C -0.000002 0.000921 -0.000000 0.000034 -0.001074 0.032705 30 H -0.000020 0.001398 -0.000000 0.000220 0.000176 -0.017258 31 C -0.000000 -0.000044 0.000000 0.000002 0.000385 -0.120689 32 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000063 0.013361 33 H 0.000000 0.000026 -0.000000 -0.000001 0.000002 0.007430 34 H -0.000000 -0.000170 -0.000008 0.000001 -0.000186 0.000364 35 Cl 0.000000 -0.000002 0.000002 -0.000000 -0.000818 0.024394 36 H -0.001401 -0.009536 0.000013 0.003347 0.000580 -0.000278 37 O -0.000000 -0.000000 0.000000 0.000000 0.000001 -0.001990 38 C -0.000000 0.000001 0.000000 0.000000 0.000000 0.000787 39 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000076 40 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000378 41 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000135 25 26 27 28 29 30 1 C -0.000091 -0.000098 0.000049 -0.000127 0.000013 0.000006 2 C 0.001909 -0.001478 -0.001008 0.000008 -0.000166 -0.000192 3 C -0.001838 0.002933 0.000431 0.000065 -0.000097 0.000182 4 C 0.000312 0.000267 -0.000346 0.001512 -0.000049 0.000006 5 C -0.000091 -0.000015 0.000081 -0.000191 0.000004 -0.000000 6 C 0.000062 -0.000001 -0.000021 0.000049 -0.000002 -0.000000 7 C -0.001073 -0.002104 0.000252 0.000150 -0.000091 -0.000720 8 O 0.000053 0.000077 -0.000000 0.000002 -0.000001 -0.000038 9 C -0.000028 -0.000108 -0.000001 0.000011 -0.000047 0.000064 10 C 0.001491 -0.002111 0.000101 0.000075 0.000385 -0.000423 11 C 0.010359 -0.025244 -0.003238 0.000644 -0.002062 -0.000681 12 C -0.004378 -0.091138 -0.035953 -0.006245 0.015686 -0.001941 13 O 0.004130 -0.001664 0.000517 -0.000600 -0.000073 -0.000019 14 H -0.000001 0.000003 0.000000 0.000000 0.000000 0.000001 15 H 0.000544 -0.000002 -0.000223 0.000158 -0.000007 0.000000 16 H -0.000003 0.000000 0.000000 -0.000002 0.000000 0.000000 17 H 0.000228 0.000322 -0.000008 0.000001 -0.000119 0.000178 18 H 0.000192 0.000609 -0.000051 0.000021 0.000046 0.000060 19 H -0.000006 -0.000026 0.000000 -0.000000 -0.000002 -0.000020 20 H 0.000803 -0.003731 -0.000169 0.000022 0.000921 0.001398 21 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000022 0.000173 -0.000002 0.000000 0.000034 0.000220 23 H -0.008340 0.012235 -0.000662 0.003021 -0.001074 0.000176 24 C 0.175954 0.314251 0.095962 -0.044754 0.032705 -0.017258 25 C 5.253933 0.008408 0.272246 0.426995 -0.091973 0.001865 26 C 0.008408 5.255822 -0.095998 0.009674 0.254465 0.403902 27 C 0.272246 -0.095998 5.211343 -0.035651 0.086310 0.001724 28 H 0.426995 0.009674 -0.035651 0.489518 -0.004320 -0.000231 29 C -0.091973 0.254465 0.086310 -0.004320 5.308334 -0.008468 30 H 0.001865 0.403902 0.001724 -0.000231 -0.008468 0.460640 31 C 0.081529 0.129034 0.265632 0.014456 0.191150 0.000852 32 H -0.033330 -0.006027 0.438663 -0.006992 0.016225 0.000056 33 H 0.000020 -0.023001 0.003184 0.000022 0.431046 -0.002589 34 H -0.000791 0.000260 0.000974 -0.000965 0.000006 0.000058 35 Cl -0.040172 0.001475 0.029302 0.012157 0.000927 0.000032 36 H 0.000059 0.001098 -0.000023 0.000003 0.000032 0.000319 37 O 0.001695 0.013188 -0.049972 -0.000135 -0.081289 -0.000069 38 C -0.000287 -0.005782 0.001838 0.000023 -0.007342 -0.000081 39 H 0.000108 0.000501 -0.001084 0.000000 -0.000907 0.000002 40 H -0.000402 -0.002483 0.002637 -0.000003 0.004414 -0.000027 41 H -0.000067 -0.001440 0.001392 -0.000001 0.003596 0.000002 31 32 33 34 35 36 1 C -0.000004 0.000000 0.000000 0.001228 -0.000531 0.004876 2 C 0.000081 -0.000004 0.000000 0.008894 0.000910 -0.073660 3 C 0.000053 0.000001 -0.000002 -0.027777 -0.005724 0.004529 4 C 0.000032 -0.000003 -0.000000 -0.014083 -0.005936 0.000454 5 C -0.000004 0.000001 0.000000 0.004202 -0.005729 -0.000404 6 C 0.000001 -0.000000 -0.000000 -0.000851 0.000616 0.000651 7 C -0.000035 -0.000000 0.000003 -0.004735 0.000998 0.386074 8 O 0.000000 -0.000000 0.000000 -0.000004 -0.000000 -0.025645 9 C -0.000002 0.000000 0.000001 -0.000023 0.000002 0.001350 10 C 0.000083 -0.000003 -0.000008 0.000025 0.000001 0.007343 11 C -0.000315 0.000019 0.000140 -0.001032 0.000118 -0.010722 12 C -0.001218 -0.000610 -0.000672 0.003279 -0.014732 0.000090 13 O 0.000095 -0.000001 -0.000001 0.318181 -0.053917 0.007248 14 H -0.000000 0.000000 -0.000000 0.000041 -0.000002 0.001301 15 H 0.000017 -0.000004 -0.000000 -0.000110 0.040857 0.000080 16 H -0.000000 0.000000 0.000000 -0.000012 -0.000179 0.000000 17 H -0.000010 0.000000 0.000002 0.000000 0.000000 -0.000372 18 H 0.000014 -0.000001 -0.000000 0.000003 -0.000001 0.000454 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.001401 20 H -0.000044 -0.000000 0.000026 -0.000170 -0.000002 -0.009536 21 H 0.000000 -0.000000 -0.000000 -0.000008 0.000002 0.000013 22 H 0.000002 -0.000000 -0.000001 0.000001 -0.000000 0.003347 23 H 0.000385 -0.000063 0.000002 -0.000186 -0.000818 0.000580 24 C -0.120689 0.013361 0.007430 0.000364 0.024394 -0.000278 25 C 0.081529 -0.033330 0.000020 -0.000791 -0.040172 0.000059 26 C 0.129034 -0.006027 -0.023001 0.000260 0.001475 0.001098 27 C 0.265632 0.438663 0.003184 0.000974 0.029302 -0.000023 28 H 0.014456 -0.006992 0.000022 -0.000965 0.012157 0.000003 29 C 0.191150 0.016225 0.431046 0.000006 0.000927 0.000032 30 H 0.000852 0.000056 -0.002589 0.000058 0.000032 0.000319 31 C 4.901323 -0.069281 -0.037433 -0.000236 -0.005910 0.000011 32 H -0.069281 0.484133 -0.000015 0.000019 0.000878 -0.000000 33 H -0.037433 -0.000015 0.469409 -0.000000 0.000010 -0.000002 34 H -0.000236 0.000019 -0.000000 0.392930 0.088478 0.000237 35 Cl -0.005910 0.000878 0.000010 0.088478 17.756656 0.000016 36 H 0.000011 -0.000000 -0.000002 0.000237 0.000016 0.588414 37 O 0.405039 0.010448 -0.007652 -0.000000 -0.000008 0.000000 38 C -0.055554 -0.000442 0.003530 -0.000000 -0.000011 0.000000 39 H 0.003143 -0.000213 -0.000495 -0.000000 0.000000 0.000000 40 H -0.008278 0.000160 0.001482 0.000000 0.000000 0.000000 41 H -0.007292 0.000124 0.000997 -0.000000 -0.000000 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 0.000000 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 8 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 9 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 C -0.000000 0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000000 -0.000000 -0.000001 0.000001 12 C 0.000082 0.000078 -0.000001 0.000007 -0.000008 13 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 0.000000 0.000000 -0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 0.000000 0.000000 17 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 -0.000000 -0.000000 0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.001990 0.000787 -0.000076 0.000378 0.000135 25 C 0.001695 -0.000287 0.000108 -0.000402 -0.000067 26 C 0.013188 -0.005782 0.000501 -0.002483 -0.001440 27 C -0.049972 0.001838 -0.001084 0.002637 0.001392 28 H -0.000135 0.000023 0.000000 -0.000003 -0.000001 29 C -0.081289 -0.007342 -0.000907 0.004414 0.003596 30 H -0.000069 -0.000081 0.000002 -0.000027 0.000002 31 C 0.405039 -0.055554 0.003143 -0.008278 -0.007292 32 H 0.010448 -0.000442 -0.000213 0.000160 0.000124 33 H -0.007652 0.003530 -0.000495 0.001482 0.000997 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000008 -0.000011 0.000000 0.000000 -0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.809868 0.230131 -0.027150 -0.036359 -0.036117 38 C 0.230131 4.764282 0.404159 0.409030 0.409928 39 H -0.027150 0.404159 0.516789 -0.018791 -0.018477 40 H -0.036359 0.409030 -0.018791 0.539582 -0.031627 41 H -0.036117 0.409928 -0.018477 -0.031627 0.537337 Mulliken charges: 1 1 C -0.183141 2 C -0.046280 3 C 0.159202 4 C -0.182069 5 C -0.140195 6 C -0.181822 7 C 0.214295 8 O -0.369938 9 C 0.024574 10 C -0.180620 11 C 0.027030 12 C 0.091604 13 O -0.389196 14 H 0.148024 15 H 0.108213 16 H 0.148414 17 H 0.110216 18 H 0.103427 19 H 0.098590 20 H 0.084525 21 H 0.144811 22 H 0.091037 23 H 0.176797 24 C 0.000337 25 C -0.060045 26 C -0.146244 27 C -0.188231 28 H 0.141631 29 C -0.148209 30 H 0.161017 31 C 0.313374 32 H 0.152900 33 H 0.154571 34 H 0.231801 35 Cl -0.824158 36 H 0.113463 37 O -0.229705 38 C -0.154288 39 H 0.142492 40 H 0.140280 41 H 0.141517 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035117 2 C -0.046280 3 C 0.159202 4 C -0.073857 5 C 0.008220 6 C -0.037012 7 C 0.327758 8 O -0.369938 9 C 0.214200 10 C 0.033023 11 C 0.111556 12 C 0.268401 13 O -0.157394 24 C 0.000337 25 C 0.081586 26 C 0.014773 27 C -0.035331 29 C 0.006362 31 C 0.313374 35 Cl -0.824158 37 O -0.229705 38 C 0.270002 Electronic spatial extent (au): = 8773.7368 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.2662 Y= 16.7956 Z= 3.5416 Tot= 19.0517 Quadrupole moment (field-independent basis, Debye-Ang): XX= -92.1995 YY= -177.3217 ZZ= -136.3217 XY= -14.3251 XZ= 12.4437 YZ= -13.5831 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 43.0814 YY= -42.0407 ZZ= -1.0407 XY= -14.3251 XZ= 12.4437 YZ= -13.5831 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -369.7568 YYY= 417.3445 ZZZ= 29.8355 XYY= 43.5020 XXY= 84.5837 XXZ= 1.3555 XZZ= -26.5591 YZZ= 69.8072 YYZ= 55.8764 XYZ= 20.1844 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5947.4057 YYYY= -4005.8428 ZZZZ= -605.0625 XXXY= -170.6347 XXXZ= 409.9846 YYYX= -189.4973 YYYZ= -138.8961 ZZZX= -30.6961 ZZZY= -0.5577 XXYY= -1847.5309 XXZZ= -1394.9640 YYZZ= -673.3688 XXYZ= -35.4894 YYXZ= 7.9053 ZZXY= -4.9426 N-N= 1.900441203721D+03 E-N=-7.046363926401D+03 KE= 1.378343287566D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 591.605 32.143 366.897 27.855 -33.743 285.020 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53961 LenP2D= 109355. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014929 0.000022926 -0.000016671 2 6 -0.000010011 -0.000002684 -0.000019433 3 6 0.000003949 -0.000007811 0.000007555 4 6 0.000015180 0.000016907 0.000025857 5 6 0.000009225 0.000041872 0.000025704 6 6 -0.000008225 0.000049301 0.000002616 7 6 -0.000018691 -0.000004227 -0.000042065 8 8 -0.000139127 0.000070096 -0.000026723 9 6 0.000078367 -0.000013671 -0.000036573 10 6 0.000036496 -0.000052052 0.000020004 11 6 -0.000002110 0.000017233 0.000006069 12 6 -0.000010066 -0.000001453 -0.000004113 13 8 0.000009514 -0.000038609 0.000008411 14 1 -0.000025761 0.000028862 -0.000035954 15 1 0.000029162 0.000009126 0.000043453 16 1 0.000016619 0.000058069 0.000042325 17 1 0.000100358 -0.000061221 0.000059938 18 1 0.000049835 -0.000059150 -0.000043241 19 1 0.000028804 -0.000112871 -0.000053441 20 1 0.000006222 0.000023557 0.000045673 21 1 -0.000010492 0.000067529 0.000003712 22 1 0.000062314 -0.000039982 0.000110219 23 1 -0.000015270 -0.000014461 -0.000019849 24 6 -0.000015251 -0.000001174 -0.000008721 25 6 -0.000009394 -0.000012994 -0.000029828 26 6 -0.000008583 0.000017836 0.000007639 27 6 -0.000015444 -0.000013981 -0.000033266 28 1 -0.000013716 -0.000025833 -0.000041718 29 6 -0.000015733 0.000017117 0.000005272 30 1 -0.000013388 0.000027810 0.000025294 31 6 -0.000008401 0.000003229 -0.000016426 32 1 -0.000010344 -0.000024160 -0.000049247 33 1 -0.000010180 0.000030642 0.000018247 34 1 0.000015361 -0.000032143 0.000014924 35 17 0.000027758 -0.000045484 0.000039643 36 1 -0.000052255 -0.000031896 0.000000986 37 8 -0.000013127 0.000005836 -0.000025344 38 6 -0.000011053 0.000022441 -0.000008228 39 1 -0.000011275 0.000015435 -0.000014338 40 1 -0.000011625 0.000007929 0.000014860 41 1 -0.000014715 0.000042104 -0.000003222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139127 RMS 0.000035496 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 40 Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 5.69515 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.053089 -0.241285 0.343277 2 6 0 2.856292 -0.302986 -0.360077 3 6 0 2.209093 -1.539700 -0.489538 4 6 0 2.750019 -2.689598 0.080840 5 6 0 3.950875 -2.606266 0.775157 6 6 0 4.604837 -1.386067 0.910376 7 6 0 2.219263 0.897966 -1.010093 8 8 0 3.068368 2.039880 -0.925435 9 6 0 2.430117 3.109845 -0.223822 10 6 0 1.313664 2.463567 0.581781 11 6 0 0.848341 1.358795 -0.400364 12 6 0 0.066449 0.345496 0.306805 13 8 0 1.029409 -1.527405 -1.156660 14 1 0 4.550020 0.712937 0.438156 15 1 0 2.223892 -3.628223 -0.021703 16 1 0 4.373697 -3.500631 1.213039 17 1 0 0.508512 3.149449 0.832303 18 1 0 1.700715 2.020315 1.498902 19 1 0 3.173164 3.604692 0.399754 20 1 0 0.272956 1.825310 -1.195556 21 1 0 5.538087 -1.325293 1.452799 22 1 0 2.026565 3.833246 -0.938212 23 1 0 0.616356 -0.250473 1.024734 24 6 0 -1.301627 0.159683 0.277808 25 6 0 -1.876059 -0.814399 1.150890 26 6 0 -2.172312 0.876875 -0.591389 27 6 0 -3.217900 -1.041647 1.166292 28 1 0 -1.222369 -1.377301 1.800904 29 6 0 -3.518039 0.645585 -0.591613 30 1 0 -1.768171 1.613680 -1.268331 31 6 0 -4.058516 -0.318958 0.291254 32 1 0 -3.663661 -1.775164 1.821264 33 1 0 -4.158905 1.194817 -1.261469 34 1 0 0.491860 -2.357800 -0.992697 35 17 0 -0.727571 -3.861503 -0.631327 36 1 0 2.039753 0.671616 -2.062991 37 8 0 -5.343459 -0.612663 0.360263 38 6 0 -6.289088 0.047746 -0.501931 39 1 0 -7.252624 -0.377507 -0.246517 40 1 0 -6.290602 1.119278 -0.311876 41 1 0 -6.054490 -0.155912 -1.544996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389545 0.000000 3 C 2.404118 1.401817 0.000000 4 C 2.785876 2.429325 1.392910 0.000000 5 C 2.406264 2.791409 2.402253 1.389631 0.000000 6 C 1.391601 2.417545 2.779020 2.414058 1.390984 7 C 2.548022 1.506855 2.492649 3.787143 4.297120 8 O 2.789806 2.419427 3.706987 4.845813 5.025685 9 C 3.766392 3.442035 4.662373 5.816244 5.998715 10 C 3.857143 3.304635 4.239772 5.373004 5.717996 11 C 3.658369 2.606724 3.203260 4.498603 5.170036 12 C 4.029756 2.940830 2.962946 4.057635 4.901123 13 O 3.612002 2.339071 1.355307 2.417147 3.664809 14 H 1.080038 2.130255 3.378599 3.865867 3.389639 15 H 3.866591 3.401711 2.140332 1.080899 2.159133 16 H 3.388601 3.873261 3.380759 2.139154 1.081854 17 H 4.929528 4.342021 5.160170 6.299486 6.706816 18 H 3.461786 3.192003 4.109264 5.029435 5.195408 19 H 3.945756 3.993457 5.308959 6.316554 6.270706 20 H 4.574737 3.449825 3.945932 5.305603 6.086843 21 H 2.147402 3.394651 3.860161 3.393660 2.149264 22 H 4.727665 4.258063 5.394736 6.641487 6.935843 23 H 3.503655 2.633965 2.547928 3.375320 4.090362 24 C 5.370107 4.231933 3.975158 4.957120 5.957064 25 C 6.011281 4.993968 4.461562 5.105094 6.107792 26 C 6.393707 5.170342 5.004689 6.115633 7.175871 27 C 7.361060 6.306444 5.695795 6.285699 7.347948 28 H 5.589782 4.739142 4.128853 4.523341 5.415253 29 C 7.680008 6.448682 6.130737 7.131914 8.259980 30 H 6.318642 5.087651 5.135071 6.383769 7.395354 31 C 8.112143 6.945435 6.432944 7.212514 8.343637 32 H 8.005340 7.031028 6.315417 6.708246 7.730862 33 H 8.489667 7.229725 6.973153 8.038888 9.185021 34 H 4.352794 3.195780 1.967574 2.522271 3.892535 35 Cl 6.075405 5.057737 3.746314 3.738205 5.043974 36 H 3.267573 2.125207 2.719256 4.049476 4.738352 37 O 9.403899 8.237155 7.656540 8.360390 9.514790 38 C 10.380681 9.153203 8.645185 9.462459 10.655120 39 H 11.321906 10.109829 9.535924 10.271601 11.468634 40 H 10.453339 9.256934 8.907668 9.818075 10.952130 41 H 10.282802 8.990423 8.444860 9.304960 10.559104 6 7 8 9 10 6 C 0.000000 7 C 3.820467 0.000000 8 O 4.179480 1.425522 0.000000 9 C 5.121429 2.356923 1.429842 0.000000 10 C 5.075380 2.409414 2.351637 1.520900 0.000000 11 C 4.833588 1.569573 2.380776 2.366296 1.549727 12 C 4.894851 2.583418 3.660720 3.675611 2.473335 13 O 4.132348 2.705487 4.115379 4.933179 4.362435 14 H 2.152165 2.750289 2.411525 3.267624 3.682300 15 H 3.400726 4.632853 5.801489 6.744253 6.188911 16 H 2.148584 5.378807 6.080643 7.038499 6.733049 17 H 6.112027 3.374947 3.297521 2.193065 1.086952 18 H 4.514833 2.797072 2.783571 2.164921 1.089676 19 H 5.217097 3.197493 2.053228 1.088963 2.189301 20 H 5.789048 2.163902 2.816617 2.692144 2.156240 21 H 1.081144 4.692900 4.804155 5.669301 5.741070 22 H 6.107863 2.942476 2.074049 1.093854 2.166708 23 H 4.148570 2.833503 3.880881 4.017506 2.836981 24 C 6.138062 3.821049 4.907117 4.783409 3.498576 25 C 6.510505 4.936973 6.074981 5.986040 4.609044 26 C 7.301092 4.411540 5.378558 5.128705 4.005739 27 C 7.834496 6.169399 7.306729 7.146145 5.758754 28 H 5.894866 4.992331 6.125396 6.129816 4.761302 29 C 8.506744 5.758077 6.740642 6.448907 5.294078 30 H 7.372956 4.059379 4.867374 4.577677 3.693633 31 C 8.750755 6.525712 7.605059 7.356925 6.056994 32 H 8.327616 7.054856 8.210915 8.073402 6.654091 33 H 9.390477 6.390019 7.284266 6.939687 5.912386 34 H 4.634925 3.685680 5.097304 5.851765 5.138086 35 Cl 6.077764 5.610690 7.022961 7.663990 6.756093 36 H 4.433354 1.091812 2.055292 3.078942 3.276143 37 O 9.993467 7.832920 8.913351 8.638675 7.336862 38 C 11.078269 8.565812 9.576530 9.245449 8.050619 39 H 11.956378 9.587832 10.622032 10.291628 9.063061 40 H 11.246388 8.541328 9.424132 8.945448 7.773712 41 H 11.007424 8.357737 9.403823 9.186905 8.103983 11 12 13 14 15 11 C 0.000000 12 C 1.462265 0.000000 13 O 2.989134 2.564523 0.000000 14 H 3.850023 4.500519 4.467356 0.000000 15 H 5.187088 4.533533 2.669898 4.946516 0.000000 16 H 6.216529 5.845198 4.548996 4.287854 2.482445 17 H 2.200316 2.886819 5.108842 4.735581 7.043344 18 H 2.184345 2.626203 4.482073 3.309525 5.872984 19 H 3.330022 4.503630 5.775511 3.203038 7.307107 20 H 1.086754 2.118864 3.437212 4.711652 5.909747 21 H 5.712465 5.834694 5.213282 2.481967 4.296689 22 H 2.792919 4.190050 5.456979 4.242469 7.520137 23 H 2.162052 1.083051 2.561181 4.092181 3.884379 24 C 2.553459 1.380942 3.215228 5.879930 5.183360 25 C 3.814645 2.414782 3.778215 6.643436 5.109029 26 C 3.064813 2.470054 4.043650 6.802689 6.320368 27 C 4.975022 3.667401 4.865357 7.996832 6.141238 28 H 4.076720 2.619430 3.720244 6.288613 4.501695 29 C 4.428376 3.707528 5.071533 8.133790 7.180530 30 H 2.768477 2.730417 4.207770 6.606282 6.705833 31 C 5.231676 4.178167 5.426212 8.671406 7.107589 32 H 5.925833 4.550221 5.563661 8.692997 6.441555 33 H 5.083395 4.586333 5.860041 8.886299 8.095606 34 H 3.780346 3.029437 1.002696 5.286344 2.357274 35 Cl 5.457872 4.382853 2.968328 7.065569 3.022779 36 H 2.157779 3.101003 2.584169 3.543851 4.763338 37 O 6.542445 5.494364 6.614473 9.982195 8.155017 38 C 7.257552 6.413701 7.514663 10.900115 9.285160 39 H 8.286377 7.375482 8.410867 11.872668 10.021080 40 H 7.143508 6.433786 7.829505 10.874132 9.752926 41 H 7.159162 6.414552 7.225885 10.823282 9.105437 16 17 18 19 20 16 H 0.000000 17 H 7.701180 0.000000 18 H 6.140634 1.772187 0.000000 19 H 7.251781 2.737648 2.426208 0.000000 20 H 7.140242 2.433320 3.055590 3.757981 0.000000 21 H 2.478989 6.760544 5.091231 5.568349 6.682940 22 H 7.995165 2.430388 3.054902 1.776818 2.678278 23 H 4.971579 3.407071 2.560693 4.667994 3.058838 24 C 6.817761 3.538753 3.737256 5.648603 2.724781 25 C 6.802879 4.636785 4.577120 6.751832 4.134264 26 C 8.078908 3.791874 4.547209 6.082554 2.691446 27 C 7.980046 5.618094 5.803362 7.938624 5.097435 28 H 6.014156 4.942227 4.492151 6.790007 4.633734 29 C 9.095459 4.950756 5.787533 7.383178 4.015986 30 H 8.368746 3.457534 4.456019 5.582422 2.053359 31 C 9.059522 5.760237 6.332405 8.228244 5.056693 32 H 8.242955 6.529693 6.579218 8.815085 6.128750 33 H 10.048668 5.476245 6.529644 7.894708 4.476971 34 H 4.608687 5.801784 5.180472 6.684282 4.193743 35 Cl 5.436438 7.267983 6.710457 8.486633 5.801660 36 H 5.795457 4.106956 3.823744 3.994079 2.281452 37 O 10.173039 6.972939 7.605884 9.503711 6.317310 38 C 11.367810 7.590001 8.469435 10.148848 6.833833 39 H 12.126646 8.592934 9.431772 11.179116 7.898572 40 H 11.721613 7.187398 8.243296 9.810534 6.660305 41 H 11.293405 7.723339 8.610720 10.152527 6.639573 21 22 23 24 25 21 H 0.000000 22 H 6.682682 0.000000 23 H 5.055879 4.745378 0.000000 24 C 7.097003 5.103982 2.098759 0.000000 25 C 7.437858 6.418366 2.558527 1.428664 0.000000 26 C 8.275173 5.146939 3.414592 1.424064 2.446162 27 C 8.765264 7.463104 3.917590 2.429958 1.361034 28 H 6.769612 6.723699 2.291962 2.165277 1.080133 29 C 9.490911 6.404993 4.528656 2.429912 2.804277 30 H 8.332077 4.408568 3.797260 2.173089 3.429262 31 C 9.718883 7.468640 4.732559 2.798162 2.397405 32 H 9.220104 8.452670 4.612775 3.421271 2.137286 33 H 10.380264 6.732447 5.488052 3.406599 3.881728 34 H 5.701836 6.378663 2.919992 3.341931 3.547407 35 Cl 7.073501 8.178546 4.193831 4.162452 3.712165 36 H 5.346659 3.355772 3.522834 4.111720 5.279286 37 O 10.959449 8.704561 6.007670 4.115789 3.562113 38 C 12.065997 9.147154 7.078475 5.049286 4.790609 39 H 12.937861 10.213336 7.972018 5.998154 5.572348 40 H 12.206879 8.771156 7.167204 5.114530 5.036564 41 H 12.030880 9.032442 7.149311 5.100188 5.016043 26 27 28 29 30 26 C 0.000000 27 C 2.804179 0.000000 28 H 3.421515 2.120740 0.000000 29 C 1.365458 2.455009 3.884110 0.000000 30 H 1.079103 3.883280 4.320193 2.111206 0.000000 31 C 2.401425 1.412305 3.382730 1.414890 3.378325 32 H 3.883082 1.079694 2.473584 3.420995 4.962131 33 H 2.120531 3.432388 4.961569 1.077531 2.427160 34 H 4.209748 4.489522 3.421135 5.025981 4.577812 35 Cl 4.953897 4.169504 3.511671 5.301145 5.609479 36 H 4.466457 6.403629 5.456115 5.749321 4.002406 37 O 3.630501 2.313377 4.432099 2.412761 4.515707 38 C 4.200393 3.660867 5.745037 2.836224 4.845432 39 H 5.244233 4.326212 6.446355 3.887536 5.923526 40 H 4.134876 4.036840 6.031893 2.826613 4.648830 41 H 4.128841 4.022668 6.003018 2.825760 4.645485 31 32 33 34 35 31 C 0.000000 32 H 2.148808 0.000000 33 H 2.170840 4.309211 0.000000 34 H 5.148915 5.052346 5.858579 0.000000 35 Cl 4.949341 4.357596 6.143087 1.969448 0.000000 36 H 6.611550 7.321415 6.272125 3.566352 5.500629 37 O 1.319888 2.511504 2.701882 6.239147 5.731024 38 C 2.395635 3.951342 2.535813 7.211710 6.799224 39 H 3.239591 4.371477 3.615719 8.028410 7.406931 40 H 2.722958 4.452965 2.334858 7.652149 7.473791 41 H 2.717041 4.435059 2.344802 6.928784 6.553035 36 37 38 39 40 36 H 0.000000 37 O 7.876126 0.000000 38 C 8.496807 1.440046 0.000000 39 H 9.526202 2.017025 1.083734 0.000000 40 H 8.524179 2.085298 1.088257 1.780485 0.000000 41 H 8.152908 2.084274 1.088346 1.780640 1.789537 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3887658 0.1588026 0.1216836 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1900.3696999681 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1900.2784410722 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53954 LenP2D= 109346. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.99D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000439 -0.001038 -0.001561 Rot= 1.000000 0.000559 0.000016 -0.000088 Ang= 0.06 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 27126147. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3001. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 2966 1943. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3001. Iteration 1 A^-1*A deviation from orthogonality is 4.06D-15 for 2966 1317. Error on total polarization charges = 0.01953 SCF Done: E(RB3LYP) = -1383.68723731 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.60033098D+02 **** Warning!!: The smallest alpha delta epsilon is 0.96332332D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41708 -19.20795 -19.14967 -19.14142 -10.29443 Alpha occ. eigenvalues -- -10.25739 -10.24699 -10.24188 -10.23705 -10.22789 Alpha occ. eigenvalues -- -10.22622 -10.22175 -10.22034 -10.21370 -10.21089 Alpha occ. eigenvalues -- -10.20488 -10.19579 -10.18285 -10.17853 -10.17749 Alpha occ. eigenvalues -- -10.17320 -10.17130 -9.34985 -7.10618 -7.10546 Alpha occ. eigenvalues -- -7.10541 -1.12054 -1.05858 -1.05334 -0.90584 Alpha occ. eigenvalues -- -0.86195 -0.85170 -0.80341 -0.79744 -0.78758 Alpha occ. eigenvalues -- -0.75420 -0.74399 -0.73000 -0.70912 -0.69062 Alpha occ. eigenvalues -- -0.65761 -0.63867 -0.62934 -0.61134 -0.60779 Alpha occ. eigenvalues -- -0.57813 -0.57070 -0.54635 -0.54565 -0.52828 Alpha occ. eigenvalues -- -0.51211 -0.50407 -0.49799 -0.49012 -0.47920 Alpha occ. eigenvalues -- -0.47565 -0.46726 -0.45435 -0.44421 -0.44378 Alpha occ. eigenvalues -- -0.43577 -0.43241 -0.42576 -0.42101 -0.41496 Alpha occ. eigenvalues -- -0.40260 -0.39539 -0.38776 -0.37868 -0.37370 Alpha occ. eigenvalues -- -0.36817 -0.36228 -0.35771 -0.34672 -0.34244 Alpha occ. eigenvalues -- -0.33878 -0.30231 -0.28250 -0.27570 -0.25908 Alpha occ. eigenvalues -- -0.25554 -0.25007 -0.24920 -0.23137 Alpha virt. eigenvalues -- -0.13504 -0.04353 -0.01880 -0.00784 -0.00297 Alpha virt. eigenvalues -- 0.03175 0.04144 0.04493 0.05049 0.05678 Alpha virt. eigenvalues -- 0.06503 0.07284 0.07560 0.08598 0.08735 Alpha virt. eigenvalues -- 0.09211 0.09626 0.09798 0.10446 0.10964 Alpha virt. eigenvalues -- 0.11324 0.11707 0.12170 0.12296 0.12970 Alpha virt. eigenvalues -- 0.13441 0.14038 0.14380 0.14690 0.15329 Alpha virt. eigenvalues -- 0.16282 0.16660 0.17240 0.17845 0.18308 Alpha virt. eigenvalues -- 0.18840 0.19551 0.19824 0.20020 0.20367 Alpha virt. eigenvalues -- 0.21225 0.21312 0.21532 0.21929 0.22709 Alpha virt. eigenvalues -- 0.22975 0.23162 0.23731 0.24365 0.24714 Alpha virt. eigenvalues -- 0.24992 0.25523 0.25829 0.27030 0.27218 Alpha virt. eigenvalues -- 0.27688 0.27989 0.28524 0.29114 0.29607 Alpha virt. eigenvalues -- 0.30292 0.30729 0.31068 0.32131 0.32181 Alpha virt. eigenvalues -- 0.32516 0.33475 0.33504 0.33666 0.34158 Alpha virt. eigenvalues -- 0.34656 0.35166 0.35291 0.35589 0.36224 Alpha virt. eigenvalues -- 0.36695 0.37100 0.37394 0.37646 0.38287 Alpha virt. eigenvalues -- 0.38566 0.38763 0.39263 0.39559 0.39743 Alpha virt. eigenvalues -- 0.40271 0.40632 0.41015 0.41208 0.41630 Alpha virt. eigenvalues -- 0.42312 0.42448 0.42812 0.42927 0.43382 Alpha virt. eigenvalues -- 0.43745 0.44149 0.44281 0.44624 0.45106 Alpha virt. eigenvalues -- 0.45526 0.45866 0.46350 0.46462 0.46978 Alpha virt. eigenvalues -- 0.47037 0.47674 0.48352 0.48408 0.48980 Alpha virt. eigenvalues -- 0.49490 0.49862 0.50022 0.50342 0.50936 Alpha virt. eigenvalues -- 0.51488 0.52102 0.52439 0.53297 0.53797 Alpha virt. eigenvalues -- 0.54100 0.55192 0.55663 0.57133 0.57927 Alpha virt. eigenvalues -- 0.58222 0.58960 0.59503 0.59851 0.60448 Alpha virt. eigenvalues -- 0.60670 0.61190 0.61548 0.62166 0.62702 Alpha virt. eigenvalues -- 0.63280 0.63924 0.64524 0.65333 0.66056 Alpha virt. eigenvalues -- 0.66527 0.66823 0.67137 0.67644 0.68030 Alpha virt. eigenvalues -- 0.68099 0.68742 0.69448 0.70645 0.71238 Alpha virt. eigenvalues -- 0.71844 0.72168 0.72513 0.73541 0.74173 Alpha virt. eigenvalues -- 0.74820 0.75075 0.76173 0.76421 0.76760 Alpha virt. eigenvalues -- 0.77566 0.78431 0.78777 0.79163 0.79918 Alpha virt. eigenvalues -- 0.80272 0.81127 0.81653 0.82086 0.83069 Alpha virt. eigenvalues -- 0.83565 0.84366 0.85021 0.85450 0.86340 Alpha virt. eigenvalues -- 0.86690 0.87771 0.88172 0.89019 0.89450 Alpha virt. eigenvalues -- 0.90367 0.90977 0.91495 0.91934 0.92350 Alpha virt. eigenvalues -- 0.92967 0.93451 0.94334 0.94500 0.94901 Alpha virt. eigenvalues -- 0.95471 0.96205 0.96429 0.97229 0.97575 Alpha virt. eigenvalues -- 0.98099 0.98572 0.99044 0.99785 1.00351 Alpha virt. eigenvalues -- 1.00617 1.01542 1.01969 1.02241 1.03616 Alpha virt. eigenvalues -- 1.03959 1.04520 1.04820 1.05224 1.06549 Alpha virt. eigenvalues -- 1.06790 1.07224 1.07780 1.08238 1.08871 Alpha virt. eigenvalues -- 1.09828 1.10422 1.11286 1.11710 1.13286 Alpha virt. eigenvalues -- 1.13786 1.14220 1.15077 1.15722 1.16035 Alpha virt. eigenvalues -- 1.17096 1.17594 1.18202 1.18758 1.19319 Alpha virt. eigenvalues -- 1.19725 1.20098 1.21234 1.21391 1.21910 Alpha virt. eigenvalues -- 1.22480 1.23781 1.24082 1.24547 1.25130 Alpha virt. eigenvalues -- 1.25944 1.26765 1.26875 1.28157 1.29368 Alpha virt. eigenvalues -- 1.29927 1.30149 1.30594 1.31609 1.31906 Alpha virt. eigenvalues -- 1.32138 1.32571 1.33041 1.34102 1.34270 Alpha virt. eigenvalues -- 1.34980 1.35599 1.35754 1.36643 1.37250 Alpha virt. eigenvalues -- 1.37568 1.38022 1.38761 1.38932 1.39147 Alpha virt. eigenvalues -- 1.39682 1.40428 1.41149 1.42019 1.42893 Alpha virt. eigenvalues -- 1.43323 1.43574 1.44547 1.45348 1.45533 Alpha virt. eigenvalues -- 1.46178 1.47362 1.47580 1.48173 1.49331 Alpha virt. eigenvalues -- 1.49500 1.50437 1.50568 1.51364 1.51946 Alpha virt. eigenvalues -- 1.52649 1.53072 1.53431 1.54115 1.54952 Alpha virt. eigenvalues -- 1.55489 1.56539 1.57338 1.57521 1.58488 Alpha virt. eigenvalues -- 1.59228 1.59420 1.59656 1.61704 1.62357 Alpha virt. eigenvalues -- 1.63299 1.64156 1.64451 1.65055 1.65616 Alpha virt. eigenvalues -- 1.66494 1.67014 1.67555 1.68279 1.68716 Alpha virt. eigenvalues -- 1.69894 1.71917 1.72882 1.73107 1.73383 Alpha virt. eigenvalues -- 1.74960 1.76250 1.76525 1.77845 1.78680 Alpha virt. eigenvalues -- 1.79964 1.81119 1.81559 1.82249 1.83475 Alpha virt. eigenvalues -- 1.83640 1.84386 1.85129 1.85615 1.86747 Alpha virt. eigenvalues -- 1.87590 1.88085 1.89150 1.89761 1.90230 Alpha virt. eigenvalues -- 1.90640 1.91403 1.92625 1.93768 1.94422 Alpha virt. eigenvalues -- 1.96272 1.96970 1.97496 1.97803 1.99617 Alpha virt. eigenvalues -- 2.00077 2.00487 2.02666 2.03234 2.04108 Alpha virt. eigenvalues -- 2.04264 2.04928 2.06483 2.07357 2.08079 Alpha virt. eigenvalues -- 2.09476 2.10917 2.11941 2.12160 2.13507 Alpha virt. eigenvalues -- 2.13937 2.14964 2.15868 2.16467 2.16824 Alpha virt. eigenvalues -- 2.17340 2.18087 2.18600 2.18733 2.19381 Alpha virt. eigenvalues -- 2.20700 2.21585 2.21960 2.23192 2.24122 Alpha virt. eigenvalues -- 2.25046 2.25941 2.26563 2.27628 2.28110 Alpha virt. eigenvalues -- 2.29027 2.30505 2.30770 2.31797 2.33151 Alpha virt. eigenvalues -- 2.33898 2.34125 2.35009 2.36779 2.37057 Alpha virt. eigenvalues -- 2.37528 2.38757 2.40438 2.41403 2.41978 Alpha virt. eigenvalues -- 2.43260 2.45283 2.46265 2.48267 2.49460 Alpha virt. eigenvalues -- 2.50065 2.50663 2.52447 2.53742 2.54394 Alpha virt. eigenvalues -- 2.55086 2.56750 2.57573 2.58339 2.59552 Alpha virt. eigenvalues -- 2.60549 2.61989 2.63271 2.64421 2.64870 Alpha virt. eigenvalues -- 2.65463 2.66407 2.66540 2.67593 2.68628 Alpha virt. eigenvalues -- 2.68711 2.70420 2.70676 2.71217 2.71965 Alpha virt. eigenvalues -- 2.72500 2.73564 2.74228 2.74352 2.74974 Alpha virt. eigenvalues -- 2.76092 2.76308 2.76445 2.76719 2.77996 Alpha virt. eigenvalues -- 2.78379 2.78772 2.80215 2.80356 2.81396 Alpha virt. eigenvalues -- 2.82304 2.82963 2.83452 2.84182 2.84616 Alpha virt. eigenvalues -- 2.85347 2.85646 2.86120 2.86278 2.86678 Alpha virt. eigenvalues -- 2.87852 2.88342 2.89626 2.90104 2.91023 Alpha virt. eigenvalues -- 2.91709 2.91889 2.92259 2.92996 2.93495 Alpha virt. eigenvalues -- 2.95424 2.95750 2.96317 2.96638 2.97537 Alpha virt. eigenvalues -- 2.97917 2.98510 2.98767 2.99692 3.00635 Alpha virt. eigenvalues -- 3.00964 3.01646 3.02113 3.02362 3.03118 Alpha virt. eigenvalues -- 3.03381 3.03491 3.03742 3.04677 3.05206 Alpha virt. eigenvalues -- 3.05874 3.06511 3.07023 3.07144 3.07644 Alpha virt. eigenvalues -- 3.07951 3.09600 3.09896 3.10192 3.11102 Alpha virt. eigenvalues -- 3.12322 3.12554 3.13286 3.13455 3.13910 Alpha virt. eigenvalues -- 3.14198 3.15192 3.15816 3.16205 3.16684 Alpha virt. eigenvalues -- 3.17458 3.17638 3.17982 3.19485 3.20606 Alpha virt. eigenvalues -- 3.20829 3.20995 3.21283 3.22346 3.22588 Alpha virt. eigenvalues -- 3.23652 3.24248 3.24930 3.25262 3.26746 Alpha virt. eigenvalues -- 3.26913 3.27457 3.27755 3.28265 3.28581 Alpha virt. eigenvalues -- 3.29227 3.30054 3.30178 3.31000 3.31358 Alpha virt. eigenvalues -- 3.32412 3.33801 3.33814 3.34446 3.35079 Alpha virt. eigenvalues -- 3.35556 3.36245 3.37068 3.37258 3.38353 Alpha virt. eigenvalues -- 3.38761 3.39707 3.40109 3.40419 3.41588 Alpha virt. eigenvalues -- 3.42443 3.42917 3.44355 3.44507 3.44876 Alpha virt. eigenvalues -- 3.45095 3.45549 3.45879 3.46452 3.47354 Alpha virt. eigenvalues -- 3.48447 3.49007 3.49818 3.50103 3.50224 Alpha virt. eigenvalues -- 3.51014 3.51596 3.51809 3.52687 3.52735 Alpha virt. eigenvalues -- 3.54078 3.54841 3.55135 3.55979 3.57008 Alpha virt. eigenvalues -- 3.58336 3.59049 3.59368 3.59705 3.60771 Alpha virt. eigenvalues -- 3.61514 3.61942 3.62628 3.63256 3.64764 Alpha virt. eigenvalues -- 3.65156 3.65752 3.66995 3.67531 3.67993 Alpha virt. eigenvalues -- 3.69216 3.69396 3.70394 3.70929 3.71685 Alpha virt. eigenvalues -- 3.72209 3.73180 3.73675 3.74540 3.75596 Alpha virt. eigenvalues -- 3.76101 3.76679 3.77438 3.77532 3.78441 Alpha virt. eigenvalues -- 3.79166 3.79842 3.80180 3.80631 3.81017 Alpha virt. eigenvalues -- 3.81486 3.82584 3.83143 3.84411 3.85206 Alpha virt. eigenvalues -- 3.85688 3.86046 3.86392 3.87272 3.87480 Alpha virt. eigenvalues -- 3.87632 3.88457 3.88727 3.89426 3.90620 Alpha virt. eigenvalues -- 3.91448 3.91587 3.91875 3.93084 3.94491 Alpha virt. eigenvalues -- 3.94913 3.96295 3.96551 3.97421 3.97682 Alpha virt. eigenvalues -- 3.98387 3.99083 3.99991 4.01311 4.02310 Alpha virt. eigenvalues -- 4.02838 4.03104 4.04061 4.05116 4.05453 Alpha virt. eigenvalues -- 4.06452 4.06716 4.07521 4.08767 4.09340 Alpha virt. eigenvalues -- 4.09546 4.09962 4.10661 4.11786 4.12290 Alpha virt. eigenvalues -- 4.12775 4.13736 4.14553 4.15264 4.16051 Alpha virt. eigenvalues -- 4.16995 4.17422 4.18751 4.19746 4.20047 Alpha virt. eigenvalues -- 4.20585 4.20797 4.21422 4.22446 4.22985 Alpha virt. eigenvalues -- 4.23079 4.23814 4.24702 4.24955 4.25129 Alpha virt. eigenvalues -- 4.26016 4.27427 4.27434 4.27973 4.28602 Alpha virt. eigenvalues -- 4.29454 4.29787 4.30912 4.31838 4.32785 Alpha virt. eigenvalues -- 4.33390 4.33836 4.34850 4.35586 4.37409 Alpha virt. eigenvalues -- 4.38064 4.38348 4.38655 4.40423 4.41581 Alpha virt. eigenvalues -- 4.43642 4.43712 4.44374 4.45332 4.47365 Alpha virt. eigenvalues -- 4.48552 4.49208 4.49575 4.50627 4.51658 Alpha virt. eigenvalues -- 4.52138 4.52439 4.53026 4.53777 4.55107 Alpha virt. eigenvalues -- 4.56144 4.57586 4.59517 4.60735 4.61304 Alpha virt. eigenvalues -- 4.61727 4.64046 4.64407 4.65513 4.66322 Alpha virt. eigenvalues -- 4.68015 4.68531 4.68687 4.70359 4.70800 Alpha virt. eigenvalues -- 4.71051 4.71550 4.72467 4.72911 4.73413 Alpha virt. eigenvalues -- 4.74601 4.75969 4.76608 4.77345 4.79307 Alpha virt. eigenvalues -- 4.80397 4.80923 4.81492 4.82836 4.86121 Alpha virt. eigenvalues -- 4.86402 4.88681 4.89429 4.90221 4.90942 Alpha virt. eigenvalues -- 4.91357 4.93383 4.93958 4.95517 4.95859 Alpha virt. eigenvalues -- 4.96700 4.97461 4.97819 4.99659 5.00075 Alpha virt. eigenvalues -- 5.01879 5.02221 5.03167 5.04427 5.05275 Alpha virt. eigenvalues -- 5.07598 5.10453 5.11625 5.12024 5.12896 Alpha virt. eigenvalues -- 5.14179 5.14644 5.16921 5.17127 5.18409 Alpha virt. eigenvalues -- 5.19392 5.20172 5.22123 5.23026 5.24853 Alpha virt. eigenvalues -- 5.25657 5.26374 5.27060 5.29464 5.30186 Alpha virt. eigenvalues -- 5.30253 5.31716 5.32165 5.33909 5.34526 Alpha virt. eigenvalues -- 5.35131 5.36449 5.37745 5.38323 5.40339 Alpha virt. eigenvalues -- 5.42278 5.42856 5.44741 5.45442 5.47918 Alpha virt. eigenvalues -- 5.50443 5.51839 5.52443 5.53222 5.54541 Alpha virt. eigenvalues -- 5.54853 5.55815 5.57918 5.59042 5.60661 Alpha virt. eigenvalues -- 5.61171 5.63948 5.64394 5.66579 5.68570 Alpha virt. eigenvalues -- 5.69399 5.70712 5.73261 5.75411 5.76375 Alpha virt. eigenvalues -- 5.79173 5.81694 5.84547 5.87242 5.89093 Alpha virt. eigenvalues -- 5.93586 5.94387 5.98323 6.01176 6.05886 Alpha virt. eigenvalues -- 6.06069 6.09532 6.10382 6.20624 6.22070 Alpha virt. eigenvalues -- 6.25495 6.31558 6.33015 6.41928 6.43276 Alpha virt. eigenvalues -- 6.49512 6.58418 6.66486 6.68576 6.78679 Alpha virt. eigenvalues -- 6.81977 6.84483 6.86011 6.89137 6.90613 Alpha virt. eigenvalues -- 6.91181 6.92984 7.13834 7.16495 7.27233 Alpha virt. eigenvalues -- 7.28454 7.41691 7.47125 7.49032 7.57548 Alpha virt. eigenvalues -- 8.13126 8.13215 8.16933 8.19491 8.27241 Alpha virt. eigenvalues -- 10.78272 10.82070 10.97095 22.65146 22.80080 Alpha virt. eigenvalues -- 23.00867 23.06122 23.11534 23.13688 23.14889 Alpha virt. eigenvalues -- 23.20391 23.22452 23.25729 23.27920 23.31228 Alpha virt. eigenvalues -- 23.35225 23.41218 23.49665 23.55501 24.02223 Alpha virt. eigenvalues -- 24.05868 24.82391 44.24658 44.31315 44.43095 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.336930 0.024256 0.260587 -0.272898 0.143688 0.302140 2 C 0.024256 6.430228 -0.454092 0.346056 -0.294008 0.157685 3 C 0.260587 -0.454092 5.886832 -0.028365 0.301903 -0.279881 4 C -0.272898 0.346056 -0.028365 5.509682 0.119408 0.172303 5 C 0.143688 -0.294008 0.301903 0.119408 5.264002 0.276669 6 C 0.302140 0.157685 -0.279881 0.172303 0.276669 5.161449 7 C -0.066641 0.252608 -0.053634 0.003319 -0.003165 0.004985 8 O 0.035455 -0.136262 0.006318 -0.000512 0.000497 0.001433 9 C -0.007585 0.021258 0.000565 0.000234 -0.000153 0.000104 10 C 0.002287 -0.022489 0.004681 -0.000636 0.000351 -0.000664 11 C 0.036347 -0.005683 -0.072332 0.006104 -0.002424 0.002776 12 C -0.010786 -0.018016 -0.007306 -0.001041 0.001139 -0.001094 13 O 0.005132 -0.163429 0.372847 -0.078454 0.011917 -0.001926 14 H 0.437190 -0.066804 0.018150 -0.007663 0.013662 -0.036655 15 H -0.013433 0.044995 -0.113982 0.455853 -0.078331 0.024992 16 H 0.009431 -0.004474 0.011936 -0.037378 0.427209 -0.037817 17 H -0.000182 0.000427 -0.000007 -0.000011 0.000002 0.000002 18 H 0.002328 -0.002413 0.001538 -0.000106 -0.000020 0.000312 19 H -0.001766 0.006135 -0.000248 0.000031 -0.000027 -0.000206 20 H -0.000687 0.008917 -0.000884 0.000095 -0.000010 0.000024 21 H -0.044691 0.012473 -0.004859 0.012201 -0.040126 0.434482 22 H 0.000963 -0.003275 0.000385 -0.000021 0.000006 0.000022 23 H -0.002642 0.011587 -0.006726 0.004987 -0.000959 0.000894 24 C 0.002327 -0.034897 0.025970 -0.003856 0.001359 -0.000859 25 C -0.000093 0.001866 -0.001855 0.000301 -0.000089 0.000062 26 C -0.000096 -0.001389 0.002847 0.000271 -0.000016 -0.000001 27 C 0.000049 -0.001010 0.000438 -0.000348 0.000082 -0.000021 28 H -0.000126 -0.000008 0.000072 0.001525 -0.000192 0.000049 29 C 0.000013 -0.000169 -0.000091 -0.000050 0.000004 -0.000002 30 H 0.000006 -0.000193 0.000179 0.000006 -0.000000 -0.000000 31 C -0.000004 0.000082 0.000051 0.000033 -0.000004 0.000001 32 H 0.000000 -0.000004 0.000001 -0.000003 0.000001 -0.000000 33 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 34 H 0.001233 0.008828 -0.027738 -0.014079 0.004218 -0.000856 35 Cl -0.000530 0.000925 -0.005709 -0.005966 -0.005733 0.000616 36 H 0.004796 -0.073549 0.004314 0.000454 -0.000409 0.000645 37 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 40 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.066641 0.035455 -0.007585 0.002287 0.036347 -0.010786 2 C 0.252608 -0.136262 0.021258 -0.022489 -0.005683 -0.018016 3 C -0.053634 0.006318 0.000565 0.004681 -0.072332 -0.007306 4 C 0.003319 -0.000512 0.000234 -0.000636 0.006104 -0.001041 5 C -0.003165 0.000497 -0.000153 0.000351 -0.002424 0.001139 6 C 0.004985 0.001433 0.000104 -0.000664 0.002776 -0.001094 7 C 4.802303 0.328884 -0.040973 -0.013468 0.267310 -0.039584 8 O 0.328884 8.044882 0.284177 -0.064697 -0.081318 0.017664 9 C -0.040973 0.284177 4.718008 0.288093 -0.070698 0.006263 10 C -0.013468 -0.064697 0.288093 4.988879 0.290444 -0.026684 11 C 0.267310 -0.081318 -0.070698 0.290444 5.152594 0.115007 12 C -0.039584 0.017664 0.006263 -0.026684 0.115007 5.531144 13 O 0.004649 -0.000157 0.000244 0.001392 0.023256 -0.016740 14 H -0.011839 0.026501 -0.002660 0.000301 0.003014 -0.000122 15 H -0.001021 0.000009 -0.000001 -0.000021 0.000668 0.000668 16 H 0.000216 0.000001 0.000000 0.000002 -0.000023 -0.000004 17 H 0.007583 0.004659 -0.020499 0.408744 -0.027107 0.000039 18 H -0.010779 0.005684 -0.030745 0.418040 -0.034410 0.004952 19 H 0.013920 -0.044016 0.409784 -0.019695 -0.000166 -0.000700 20 H -0.022860 0.004410 0.001473 -0.036015 0.443283 -0.035485 21 H -0.000361 -0.000131 0.000017 -0.000019 0.000003 0.000003 22 H -0.025571 -0.036965 0.416200 -0.045669 0.015692 0.001639 23 H -0.009636 0.000258 0.000170 -0.005300 -0.032468 0.410175 24 C 0.020654 -0.000953 0.001453 0.005598 -0.026957 0.116933 25 C -0.001048 0.000053 -0.000027 0.001520 0.010568 -0.004871 26 C -0.002175 0.000071 -0.000123 -0.002055 -0.025162 -0.090970 27 C 0.000245 -0.000000 -0.000001 0.000095 -0.003259 -0.035853 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0.000427 -0.002413 3 C 0.372847 0.018150 -0.113982 0.011936 -0.000007 0.001538 4 C -0.078454 -0.007663 0.455853 -0.037378 -0.000011 -0.000106 5 C 0.011917 0.013662 -0.078331 0.427209 0.000002 -0.000020 6 C -0.001926 -0.036655 0.024992 -0.037817 0.000002 0.000312 7 C 0.004649 -0.011839 -0.001021 0.000216 0.007583 -0.010779 8 O -0.000157 0.026501 0.000009 0.000001 0.004659 0.005684 9 C 0.000244 -0.002660 -0.000001 0.000000 -0.020499 -0.030745 10 C 0.001392 0.000301 -0.000021 0.000002 0.408744 0.418040 11 C 0.023256 0.003014 0.000668 -0.000023 -0.027107 -0.034410 12 C -0.016740 -0.000122 0.000668 -0.000004 0.000039 0.004952 13 O 7.964728 -0.000128 -0.004486 -0.000185 -0.000011 -0.000061 14 H -0.000128 0.483094 -0.000071 -0.000246 -0.000025 0.000777 15 H -0.004486 -0.000071 0.544193 -0.008102 -0.000000 0.000004 16 H -0.000185 -0.000246 -0.008102 0.495100 -0.000000 -0.000000 17 H -0.000011 -0.000025 -0.000000 -0.000000 0.543196 -0.019071 18 H -0.000061 0.000777 0.000004 -0.000000 -0.019071 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-0.053871 -0.000002 0.040869 -0.000179 0.000000 -0.000001 36 H 0.007372 0.001273 0.000081 0.000000 -0.000378 0.000443 37 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 38 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C -0.001766 -0.000687 -0.044691 0.000963 -0.002642 0.002327 2 C 0.006135 0.008917 0.012473 -0.003275 0.011587 -0.034897 3 C -0.000248 -0.000884 -0.004859 0.000385 -0.006726 0.025970 4 C 0.000031 0.000095 0.012201 -0.000021 0.004987 -0.003856 5 C -0.000027 -0.000010 -0.040126 0.000006 -0.000959 0.001359 6 C -0.000206 0.000024 0.434482 0.000022 0.000894 -0.000859 7 C 0.013920 -0.022860 -0.000361 -0.025571 -0.009636 0.020654 8 O -0.044016 0.004410 -0.000131 -0.036965 0.000258 -0.000953 9 C 0.409784 0.001473 0.000017 0.416200 0.000170 0.001453 10 C -0.019695 -0.036015 -0.000019 -0.045669 -0.005300 0.005598 11 C -0.000166 0.443283 0.000003 0.015692 -0.032468 -0.026957 12 C -0.000700 -0.035485 0.000003 0.001639 0.410175 0.116933 13 O 0.000007 -0.001116 0.000012 -0.000014 -0.015116 0.012704 14 H -0.002562 -0.000096 -0.004039 0.000740 -0.000085 0.000082 15 H 0.000000 0.000000 0.000009 0.000000 0.000142 -0.001592 16 H -0.000000 -0.000000 -0.003900 0.000000 0.000001 0.000017 17 H 0.002225 -0.005267 0.000000 -0.005485 0.000214 0.000001 18 H -0.012797 0.004525 -0.000008 0.008168 0.001113 -0.001393 19 H 0.604234 0.000269 0.000008 -0.051493 -0.000044 0.000020 20 H 0.000269 0.569220 -0.000000 -0.000099 0.002375 -0.005747 21 H 0.000008 -0.000000 0.494089 -0.000001 -0.000000 -0.000005 22 H -0.051493 -0.000099 -0.000001 0.629977 0.000048 -0.000341 23 H -0.000044 0.002375 -0.000000 0.000048 0.478205 -0.018842 24 C 0.000020 -0.005747 -0.000005 -0.000341 -0.018842 5.429002 25 C -0.000006 0.000816 0.000000 0.000022 -0.008491 0.172693 26 C -0.000026 -0.003870 -0.000000 0.000172 0.012159 0.315018 27 C 0.000000 -0.000170 -0.000000 -0.000002 -0.000625 0.098499 28 H -0.000000 0.000021 0.000000 0.000000 0.002963 -0.045156 29 C -0.000002 0.000891 -0.000000 0.000034 -0.001064 0.032405 30 H -0.000020 0.001355 -0.000000 0.000222 0.000173 -0.017204 31 C -0.000000 -0.000045 0.000000 0.000002 0.000372 -0.121720 32 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000062 0.013443 33 H 0.000000 0.000027 -0.000000 -0.000001 0.000002 0.007420 34 H -0.000000 -0.000166 -0.000008 0.000001 -0.000186 0.000418 35 Cl 0.000000 -0.000002 0.000002 -0.000000 -0.000821 0.024300 36 H -0.001394 -0.009601 0.000013 0.003225 0.000578 -0.000250 37 O -0.000000 -0.000000 0.000000 0.000000 0.000001 -0.001994 38 C -0.000000 0.000001 0.000000 0.000000 0.000000 0.000781 39 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000076 40 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000376 41 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000137 25 26 27 28 29 30 1 C -0.000093 -0.000096 0.000049 -0.000126 0.000013 0.000006 2 C 0.001866 -0.001389 -0.001010 -0.000008 -0.000169 -0.000193 3 C -0.001855 0.002847 0.000438 0.000072 -0.000091 0.000179 4 C 0.000301 0.000271 -0.000348 0.001525 -0.000050 0.000006 5 C -0.000089 -0.000016 0.000082 -0.000192 0.000004 -0.000000 6 C 0.000062 -0.000001 -0.000021 0.000049 -0.000002 -0.000000 7 C -0.001048 -0.002175 0.000245 0.000153 -0.000101 -0.000746 8 O 0.000053 0.000071 -0.000000 0.000002 -0.000001 -0.000042 9 C -0.000027 -0.000123 -0.000001 0.000011 -0.000049 0.000057 10 C 0.001520 -0.002055 0.000095 0.000079 0.000389 -0.000388 11 C 0.010568 -0.025162 -0.003259 0.000673 -0.002086 -0.000650 12 C -0.004871 -0.090970 -0.035853 -0.006560 0.015662 -0.002015 13 O 0.004282 -0.001732 0.000507 -0.000589 -0.000081 -0.000018 14 H -0.000001 0.000003 0.000000 0.000000 0.000000 0.000001 15 H 0.000541 0.000000 -0.000224 0.000159 -0.000007 0.000000 16 H -0.000003 0.000000 0.000000 -0.000002 0.000000 0.000000 17 H 0.000226 0.000319 -0.000008 0.000001 -0.000120 0.000169 18 H 0.000190 0.000598 -0.000051 0.000021 0.000046 0.000060 19 H -0.000006 -0.000026 0.000000 -0.000000 -0.000002 -0.000020 20 H 0.000816 -0.003870 -0.000170 0.000021 0.000891 0.001355 21 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000022 0.000172 -0.000002 0.000000 0.000034 0.000222 23 H -0.008491 0.012159 -0.000625 0.002963 -0.001064 0.000173 24 C 0.172693 0.315018 0.098499 -0.045156 0.032405 -0.017204 25 C 5.258227 0.009408 0.268644 0.427276 -0.092597 0.001940 26 C 0.009408 5.254020 -0.096887 0.009813 0.255327 0.403747 27 C 0.268644 -0.096887 5.215949 -0.036142 0.086971 0.001688 28 H 0.427276 0.009813 -0.036142 0.490094 -0.004378 -0.000227 29 C -0.092597 0.255327 0.086971 -0.004378 5.307515 -0.008358 30 H 0.001940 0.403747 0.001688 -0.000227 -0.008358 0.460613 31 C 0.083691 0.128954 0.262450 0.014701 0.191340 0.000860 32 H -0.033493 -0.006046 0.438940 -0.007032 0.016234 0.000055 33 H 0.000005 -0.022935 0.003204 0.000022 0.430982 -0.002592 34 H -0.000866 0.000224 0.001014 -0.000993 0.000019 0.000055 35 Cl -0.040290 0.001328 0.029137 0.012586 0.000949 0.000029 36 H 0.000052 0.001114 -0.000023 0.000002 0.000033 0.000325 37 O 0.001679 0.013195 -0.049933 -0.000136 -0.081278 -0.000069 38 C -0.000284 -0.005781 0.001834 0.000023 -0.007349 -0.000080 39 H 0.000108 0.000501 -0.001085 0.000000 -0.000905 0.000002 40 H -0.000398 -0.002477 0.002626 -0.000003 0.004398 -0.000027 41 H -0.000071 -0.001445 0.001400 -0.000001 0.003601 0.000002 31 32 33 34 35 36 1 C -0.000004 0.000000 0.000000 0.001233 -0.000530 0.004796 2 C 0.000082 -0.000004 0.000000 0.008828 0.000925 -0.073549 3 C 0.000051 0.000001 -0.000002 -0.027738 -0.005709 0.004314 4 C 0.000033 -0.000003 -0.000000 -0.014079 -0.005966 0.000454 5 C -0.000004 0.000001 0.000000 0.004218 -0.005733 -0.000409 6 C 0.000001 -0.000000 -0.000000 -0.000856 0.000616 0.000645 7 C -0.000034 -0.000000 0.000003 -0.004733 0.000991 0.385580 8 O 0.000000 -0.000000 0.000000 -0.000004 -0.000000 -0.025515 9 C -0.000002 0.000000 0.000001 -0.000023 0.000002 0.001384 10 C 0.000084 -0.000003 -0.000008 0.000024 0.000001 0.007405 11 C -0.000297 0.000019 0.000140 -0.001020 0.000135 -0.009556 12 C -0.001221 -0.000611 -0.000672 0.003312 -0.014705 -0.000081 13 O 0.000096 -0.000001 -0.000001 0.318313 -0.053871 0.007372 14 H -0.000000 0.000000 -0.000000 0.000041 -0.000002 0.001273 15 H 0.000017 -0.000004 -0.000000 -0.000136 0.040869 0.000081 16 H -0.000000 0.000000 0.000000 -0.000011 -0.000179 0.000000 17 H -0.000010 0.000000 0.000002 0.000000 0.000000 -0.000378 18 H 0.000014 -0.000001 -0.000000 0.000003 -0.000001 0.000443 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.001394 20 H -0.000045 -0.000000 0.000027 -0.000166 -0.000002 -0.009601 21 H 0.000000 -0.000000 -0.000000 -0.000008 0.000002 0.000013 22 H 0.000002 -0.000000 -0.000001 0.000001 -0.000000 0.003225 23 H 0.000372 -0.000062 0.000002 -0.000186 -0.000821 0.000578 24 C -0.121720 0.013443 0.007420 0.000418 0.024300 -0.000250 25 C 0.083691 -0.033493 0.000005 -0.000866 -0.040290 0.000052 26 C 0.128954 -0.006046 -0.022935 0.000224 0.001328 0.001114 27 C 0.262450 0.438940 0.003204 0.001014 0.029137 -0.000023 28 H 0.014701 -0.007032 0.000022 -0.000993 0.012586 0.000002 29 C 0.191340 0.016234 0.430982 0.000019 0.000949 0.000033 30 H 0.000860 0.000055 -0.002592 0.000055 0.000029 0.000325 31 C 4.902939 -0.069456 -0.037415 -0.000250 -0.005870 0.000011 32 H -0.069456 0.484111 -0.000014 0.000020 0.000882 -0.000000 33 H -0.037415 -0.000014 0.469353 -0.000000 0.000010 -0.000002 34 H -0.000250 0.000020 -0.000000 0.392958 0.088413 0.000237 35 Cl -0.005870 0.000882 0.000010 0.088413 17.756808 0.000017 36 H 0.000011 -0.000000 -0.000002 0.000237 0.000017 0.587679 37 O 0.405087 0.010447 -0.007647 -0.000000 -0.000007 0.000000 38 C -0.055497 -0.000443 0.003527 -0.000000 -0.000011 0.000000 39 H 0.003140 -0.000213 -0.000495 -0.000000 0.000000 0.000000 40 H -0.008263 0.000160 0.001475 0.000000 0.000000 0.000000 41 H -0.007301 0.000124 0.001000 -0.000000 -0.000000 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 0.000000 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 8 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 9 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 C -0.000000 0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000000 -0.000000 -0.000001 0.000001 12 C 0.000081 0.000078 -0.000001 0.000007 -0.000007 13 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 0.000000 0.000000 -0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 0.000000 0.000000 17 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 -0.000000 -0.000000 0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.001994 0.000781 -0.000076 0.000376 0.000137 25 C 0.001679 -0.000284 0.000108 -0.000398 -0.000071 26 C 0.013195 -0.005781 0.000501 -0.002477 -0.001445 27 C -0.049933 0.001834 -0.001085 0.002626 0.001400 28 H -0.000136 0.000023 0.000000 -0.000003 -0.000001 29 C -0.081278 -0.007349 -0.000905 0.004398 0.003601 30 H -0.000069 -0.000080 0.000002 -0.000027 0.000002 31 C 0.405087 -0.055497 0.003140 -0.008263 -0.007301 32 H 0.010447 -0.000443 -0.000213 0.000160 0.000124 33 H -0.007647 0.003527 -0.000495 0.001475 0.001000 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000007 -0.000011 0.000000 0.000000 -0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.809632 0.230088 -0.027147 -0.036342 -0.036104 38 C 0.230088 4.764299 0.404158 0.409035 0.409921 39 H -0.027147 0.404158 0.516752 -0.018786 -0.018474 40 H -0.036342 0.409035 -0.018786 0.539504 -0.031605 41 H -0.036104 0.409921 -0.018474 -0.031605 0.537257 Mulliken charges: 1 1 C -0.182997 2 C -0.046161 3 C 0.158095 4 C -0.181471 5 C -0.140450 6 C -0.181663 7 C 0.214968 8 O -0.370383 9 C 0.024042 10 C -0.180597 11 C 0.027587 12 C 0.090365 13 O -0.389340 14 H 0.148169 15 H 0.108210 16 H 0.148409 17 H 0.110375 18 H 0.103475 19 H 0.098537 20 H 0.084419 21 H 0.144835 22 H 0.091419 23 H 0.176650 24 C 0.000229 25 C -0.059689 26 C -0.145903 27 C -0.188131 28 H 0.141297 29 C -0.148124 30 H 0.161085 31 C 0.313464 32 H 0.152948 33 H 0.154613 34 H 0.231739 35 Cl -0.824304 36 H 0.113726 37 O -0.229549 38 C -0.154300 39 H 0.142521 40 H 0.140320 41 H 0.141566 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034828 2 C -0.046161 3 C 0.158095 4 C -0.073261 5 C 0.007959 6 C -0.036828 7 C 0.328693 8 O -0.370383 9 C 0.213998 10 C 0.033252 11 C 0.112007 12 C 0.267015 13 O -0.157601 24 C 0.000229 25 C 0.081608 26 C 0.015182 27 C -0.035183 29 C 0.006490 31 C 0.313464 35 Cl -0.824304 37 O -0.229549 38 C 0.270107 Electronic spatial extent (au): = 8777.1197 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.2961 Y= 16.8248 Z= 3.5447 Tot= 19.0909 Quadrupole moment (field-independent basis, Debye-Ang): XX= -91.9976 YY= -177.5664 ZZ= -136.3690 XY= -14.3079 XZ= 12.5631 YZ= -13.4717 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 43.3134 YY= -42.2554 ZZ= -1.0580 XY= -14.3079 XZ= 12.5631 YZ= -13.4717 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -370.1452 YYY= 418.7716 ZZZ= 29.9108 XYY= 43.2567 XXY= 84.9991 XXZ= 1.5998 XZZ= -26.7082 YZZ= 69.6524 YYZ= 55.8331 XYZ= 20.2653 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5944.1967 YYYY= -4015.4197 ZZZZ= -605.0090 XXXY= -170.7654 XXXZ= 410.7417 YYYX= -189.5389 YYYZ= -136.9909 ZZZX= -30.6540 ZZZY= 1.2286 XXYY= -1847.7139 XXZZ= -1395.7369 YYZZ= -673.5083 XXYZ= -34.7462 YYXZ= 8.4212 ZZXY= -5.4640 N-N= 1.900278441072D+03 E-N=-7.046031193819D+03 KE= 1.378343316038D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 591.688 32.269 366.919 27.988 -33.831 284.885 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53954 LenP2D= 109346. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014372 0.000022901 -0.000017712 2 6 -0.000009523 -0.000003678 -0.000019381 3 6 0.000004313 -0.000007588 0.000008267 4 6 0.000015714 0.000016798 0.000025904 5 6 0.000010785 0.000042059 0.000024492 6 6 -0.000006945 0.000048094 0.000000693 7 6 -0.000018703 -0.000005178 -0.000040688 8 8 -0.000138741 0.000070914 -0.000027809 9 6 0.000079518 -0.000014714 -0.000034190 10 6 0.000034227 -0.000050326 0.000018527 11 6 -0.000001820 0.000015590 0.000006819 12 6 -0.000010573 -0.000001732 -0.000003479 13 8 0.000009152 -0.000039107 0.000010468 14 1 -0.000024783 0.000027502 -0.000037409 15 1 0.000029710 0.000009548 0.000043829 16 1 0.000018252 0.000057744 0.000040497 17 1 0.000096398 -0.000059046 0.000057180 18 1 0.000047846 -0.000058797 -0.000040327 19 1 0.000027707 -0.000114357 -0.000053578 20 1 0.000006018 0.000022341 0.000044416 21 1 -0.000008489 0.000066640 0.000000751 22 1 0.000062855 -0.000038759 0.000108959 23 1 -0.000015467 -0.000014464 -0.000018594 24 6 -0.000015488 -0.000001239 -0.000008268 25 6 -0.000010149 -0.000012857 -0.000029795 26 6 -0.000008325 0.000017613 0.000007880 27 6 -0.000015929 -0.000013675 -0.000033194 28 1 -0.000014483 -0.000025734 -0.000041472 29 6 -0.000015838 0.000017065 0.000005389 30 1 -0.000013290 0.000027312 0.000025777 31 6 -0.000008789 0.000003630 -0.000016530 32 1 -0.000011115 -0.000023569 -0.000049377 33 1 -0.000009905 0.000030735 0.000018367 34 1 0.000015650 -0.000031539 0.000017105 35 17 0.000028820 -0.000045331 0.000043503 36 1 -0.000051626 -0.000031691 0.000000993 37 8 -0.000013490 0.000006511 -0.000025754 38 6 -0.000011175 0.000023126 -0.000008619 39 1 -0.000011565 0.000016332 -0.000014777 40 1 -0.000011539 0.000008318 0.000014433 41 1 -0.000014840 0.000042611 -0.000003291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138741 RMS 0.000035233 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000097678 Current lowest Hessian eigenvalue = 0.0000035071 Pt 58 Step number 1 out of a maximum of 40 Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09988 NET REACTION COORDINATE UP TO THIS POINT = 5.79503 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.051090 -0.236486 0.340232 2 6 0 2.854373 -0.302494 -0.362844 3 6 0 2.209361 -1.540748 -0.488664 4 6 0 2.752481 -2.687923 0.085151 5 6 0 3.953072 -2.600249 0.779397 6 6 0 4.604869 -1.378482 0.910936 7 6 0 2.214544 0.895698 -1.015275 8 8 0 3.062776 2.038796 -0.939493 9 6 0 2.434406 3.105255 -0.223159 10 6 0 1.320530 2.457513 0.585028 11 6 0 0.847221 1.358588 -0.399746 12 6 0 0.064447 0.344899 0.305849 13 8 0 1.029719 -1.532640 -1.155873 14 1 0 4.546466 0.718882 0.431992 15 1 0 2.228184 -3.627865 -0.014647 16 1 0 4.377436 -3.492501 1.220091 17 1 0 0.518657 3.144376 0.843209 18 1 0 1.710985 2.008648 1.497947 19 1 0 3.183830 3.591375 0.399750 20 1 0 0.271181 1.830248 -1.191441 21 1 0 5.537942 -1.314372 1.453274 22 1 0 2.029590 3.836594 -0.928566 23 1 0 0.614118 -0.253083 1.022247 24 6 0 -1.303604 0.159713 0.276463 25 6 0 -1.878176 -0.816966 1.146650 26 6 0 -2.174282 0.879910 -0.590366 27 6 0 -3.219988 -1.044186 1.161250 28 1 0 -1.224511 -1.382141 1.794700 29 6 0 -3.520024 0.648894 -0.591170 30 1 0 -1.770057 1.618934 -1.264836 31 6 0 -4.060561 -0.318504 0.288593 32 1 0 -3.665838 -1.779775 1.813832 33 1 0 -4.160915 1.200461 -1.259086 34 1 0 0.493915 -2.363639 -0.989710 35 17 0 -0.722893 -3.869072 -0.623982 36 1 0 2.030442 0.665387 -2.066408 37 8 0 -5.345472 -0.612233 0.356785 38 6 0 -6.291216 0.051138 -0.503048 39 1 0 -7.254725 -0.374910 -0.248872 40 1 0 -6.292585 1.122018 -0.309375 41 1 0 -6.056788 -0.149059 -1.546813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389534 0.000000 3 C 2.404190 1.401836 0.000000 4 C 2.785855 2.429270 1.392930 0.000000 5 C 2.406210 2.791332 2.402301 1.389633 0.000000 6 C 1.391592 2.417540 2.779149 2.414103 1.390991 7 C 2.547968 1.506888 2.492712 3.787169 4.297089 8 O 2.791302 2.420246 3.707384 4.846446 5.026723 9 C 3.754772 3.436370 4.659022 5.810089 5.988677 10 C 3.843632 3.296782 4.234256 5.364314 5.705174 11 C 3.654669 2.605612 3.204603 4.498821 5.168083 12 C 4.028959 2.941081 2.964384 4.058602 4.900974 13 O 3.612067 2.339128 1.355282 2.417174 3.664840 14 H 1.080068 2.130294 3.378697 3.865876 3.389607 15 H 3.866572 3.401683 2.140352 1.080898 2.159106 16 H 3.388552 3.873183 3.380788 2.139138 1.081854 17 H 4.915414 4.334864 5.155846 6.291290 6.693280 18 H 3.443403 3.179820 4.097952 5.013829 5.175442 19 H 3.925328 3.981495 5.298826 6.301953 6.250766 20 H 4.572212 3.450803 3.951462 5.310406 6.088500 21 H 2.147423 3.394661 3.860287 3.393699 2.149280 22 H 4.720836 4.258211 5.398300 6.642252 6.931801 23 H 3.504025 2.634324 2.546710 3.373305 4.088615 24 C 5.369710 4.232154 3.977174 4.959583 5.958437 25 C 6.011943 4.994024 4.461622 5.105903 6.108881 26 C 6.392777 5.170804 5.008618 6.120355 7.178595 27 C 7.361727 6.306413 5.696194 6.287309 7.349825 28 H 5.591061 4.738980 4.126788 4.521514 5.414978 29 C 7.679399 6.449048 6.134402 7.136952 8.263325 30 H 6.317007 5.088303 5.140214 6.389431 7.398283 31 C 8.112229 6.945570 6.435054 7.216168 8.346589 32 H 8.006510 7.030891 6.314791 6.708792 7.732465 33 H 8.488796 7.230242 6.977693 8.044971 9.188993 34 H 4.352816 3.195785 1.967473 2.522222 3.892491 35 Cl 6.075878 5.058212 3.746668 3.738477 5.044208 36 H 3.269297 2.125507 2.718146 4.049102 4.739144 37 O 9.404086 8.237188 7.658487 8.364157 9.518074 38 C 10.380613 9.153497 8.648359 9.467676 10.659266 39 H 11.321998 10.110000 9.538637 10.276467 11.472758 40 H 10.452709 9.257372 8.910979 9.822654 10.955098 41 H 10.282887 8.990779 8.449005 9.311947 10.564888 6 7 8 9 10 6 C 0.000000 7 C 3.820449 0.000000 8 O 4.180900 1.425452 0.000000 9 C 5.108912 2.357526 1.430147 0.000000 10 C 5.060430 2.408214 2.352638 1.521005 0.000000 11 C 4.830047 1.569304 2.379641 2.366682 1.549657 12 C 4.894038 2.582957 3.661986 3.676428 2.473625 13 O 4.132452 2.705625 4.115252 4.934894 4.363098 14 H 2.152146 2.750219 2.413396 3.253429 3.667822 15 H 3.400744 4.632933 5.801976 6.739504 6.181850 16 H 2.148576 5.378777 6.081724 7.027711 6.719422 17 H 6.095733 3.374396 3.297404 2.192890 1.086940 18 H 4.493528 2.794371 2.787357 2.165200 1.089658 19 H 5.194241 3.195072 2.053954 1.089020 2.189031 20 H 5.787641 2.163580 2.810689 2.691237 2.156487 21 H 1.081141 4.692879 4.805779 5.654685 5.724292 22 H 6.100233 2.947982 2.073565 1.093769 2.166933 23 H 4.147891 2.834176 3.885493 4.017825 2.835050 24 C 6.138294 3.819375 4.906605 4.785244 3.501596 25 C 6.511584 4.935331 6.076214 5.988202 4.611871 26 C 7.301447 4.409375 5.375098 5.130985 4.010498 27 C 7.835994 6.167216 7.306916 7.148890 5.762832 28 H 5.895992 4.991153 6.128576 6.131570 4.762718 29 C 8.507671 5.755524 6.736944 6.451696 5.299577 30 H 7.372799 4.057388 4.861934 4.579492 3.698235 31 C 8.752173 6.523136 7.603090 7.359933 6.062201 32 H 8.329517 7.052722 8.211975 8.076251 6.657960 33 H 9.391427 6.387394 7.279194 6.942596 5.918377 34 H 4.634968 3.685715 5.097352 5.853367 5.138735 35 Cl 6.078162 5.611121 7.023798 7.666188 6.757437 36 H 4.435047 1.091704 2.054727 3.084430 3.278079 37 O 9.995174 7.830086 8.911056 8.641907 7.342413 38 C 11.080064 8.562921 9.572796 9.248916 8.056875 39 H 11.958356 9.584825 10.618557 10.295216 9.069345 40 H 11.247051 8.539366 9.421269 8.949918 7.780941 41 H 11.010128 8.353980 9.397978 9.189287 8.109487 11 12 13 14 15 11 C 0.000000 12 C 1.462247 0.000000 13 O 2.994033 2.567788 0.000000 14 H 3.845182 4.499363 4.467457 0.000000 15 H 5.188456 4.535122 2.669960 4.946527 0.000000 16 H 6.214447 5.844942 4.549007 4.287821 2.482375 17 H 2.200439 2.886543 5.111946 4.719678 7.037162 18 H 2.184011 2.626832 4.477455 3.292371 5.858815 19 H 3.329305 4.503218 5.771974 3.179470 7.293998 20 H 1.086769 2.119169 3.447559 4.706244 5.916562 21 H 5.707999 5.833430 5.213383 2.481967 4.296689 22 H 2.796097 4.192553 5.466268 4.231538 7.522821 23 H 2.161917 1.083027 2.560116 4.093467 3.881947 24 C 2.553548 1.380840 3.218701 5.878790 5.186908 25 C 3.814730 2.414676 3.777519 6.644214 5.109986 26 C 3.065118 2.470090 4.050409 6.799970 6.327179 27 C 4.975161 3.667258 4.864941 7.997377 6.143347 28 H 4.076673 2.619304 3.716191 6.290901 4.498679 29 C 4.428673 3.707491 5.077218 8.131422 7.187833 30 H 2.768809 2.730498 4.216994 6.602104 6.714001 31 C 5.231899 4.178048 5.428771 8.670504 7.112815 32 H 5.925956 4.550085 5.561337 8.694521 6.441914 33 H 5.083788 4.586359 5.867126 8.883138 8.104440 34 H 3.785215 3.033001 1.002624 5.286429 2.357266 35 Cl 5.462964 4.386575 2.968749 7.066155 3.022966 36 H 2.158309 3.097653 2.581054 3.546158 4.762440 37 O 6.542624 5.494171 6.616520 9.981381 8.160408 38 C 7.257918 6.413662 7.518684 10.898418 9.292673 39 H 8.286695 7.375372 8.413976 11.871312 10.028067 40 H 7.144296 6.433838 7.834532 10.871852 9.759701 41 H 7.159197 6.414504 7.230885 10.821182 9.115392 16 17 18 19 20 16 H 0.000000 17 H 7.686374 0.000000 18 H 6.119624 1.772062 0.000000 19 H 7.230418 2.738542 2.424939 0.000000 20 H 7.142021 2.434743 3.055760 3.757258 0.000000 21 H 2.478990 6.741352 5.068536 5.542391 6.679964 22 H 7.990290 2.429253 3.054645 1.776746 2.680771 23 H 4.969459 3.403512 2.558288 4.665917 3.059132 24 C 6.819334 3.542605 3.741434 5.650537 2.724954 25 C 6.804157 4.639947 4.581439 6.753905 4.134507 26 C 8.082124 3.799324 4.553065 6.086192 2.691602 27 C 7.982390 5.623404 5.809274 7.942116 5.097626 28 H 6.013784 4.943007 4.494736 6.790818 4.633959 29 C 9.099543 4.959417 5.794549 7.387949 4.016112 30 H 8.372174 3.465405 4.461221 5.585908 2.053458 31 C 9.063207 5.767874 6.339473 8.232904 5.056839 32 H 8.245011 6.534475 6.584995 8.818551 6.128952 33 H 10.053539 5.486059 6.537095 7.900221 4.477129 34 H 4.608609 5.805035 5.175576 6.680451 4.204640 35 Cl 5.436521 7.272039 6.706261 8.483442 5.813127 36 H 5.796333 4.110566 3.822437 3.996704 2.284178 37 O 10.177238 6.981169 7.613465 9.509004 6.317397 38 C 11.373069 7.599664 8.477679 10.155039 6.834045 39 H 12.131957 8.602527 9.440163 11.185507 7.898760 40 H 11.725288 7.198014 8.252858 9.818505 6.660530 41 H 11.300768 7.732748 8.617688 10.157213 6.639814 21 22 23 24 25 21 H 0.000000 22 H 6.671892 0.000000 23 H 5.055309 4.747072 0.000000 24 C 7.096799 5.107028 2.098631 0.000000 25 C 7.439101 6.421275 2.558314 1.428727 0.000000 26 C 8.274644 5.150621 3.414582 1.424133 2.446281 27 C 8.766962 7.466420 3.917338 2.429969 1.360993 28 H 6.771405 6.726109 2.291727 2.165321 1.080125 29 C 9.491096 6.408860 4.528555 2.429939 2.804359 30 H 8.330621 4.412302 3.797300 2.173133 3.429368 31 C 9.720056 7.472366 4.732352 2.798151 2.397401 32 H 9.222590 8.455901 4.612529 3.421296 2.137257 33 H 10.380226 6.736527 5.488006 3.406654 3.881813 34 H 5.701871 6.387873 2.918367 3.346875 3.547259 35 Cl 7.073863 8.188176 4.192022 4.168829 3.712838 36 H 5.348846 3.369160 3.519850 4.106167 5.272419 37 O 10.961021 8.708371 6.007374 4.115708 3.562014 38 C 12.067343 9.151314 7.078327 5.049326 4.790619 39 H 12.939560 10.217498 7.971780 5.998136 5.572268 40 H 12.206731 8.775587 7.167055 5.114604 5.036534 41 H 12.033130 9.036436 7.149257 5.100238 5.016137 26 27 28 29 30 26 C 0.000000 27 C 2.804248 0.000000 28 H 3.421620 2.120708 0.000000 29 C 1.365428 2.455100 3.884181 0.000000 30 H 1.079103 3.883350 4.320281 2.111206 0.000000 31 C 2.401419 1.412341 3.382730 1.414928 3.378345 32 H 3.883148 1.079693 2.473572 3.421071 4.962198 33 H 2.120531 3.432464 4.961644 1.077534 2.427212 34 H 4.218929 4.490063 3.416030 5.034471 4.589352 35 Cl 4.965933 4.171633 3.505206 5.313853 5.623652 36 H 4.461437 6.395892 5.449334 5.743194 3.999445 37 O 3.630432 2.313315 4.432006 2.412741 4.515679 38 C 4.200433 3.660882 5.745035 2.836297 4.845533 39 H 5.244244 4.326138 6.446253 3.887587 5.923612 40 H 4.134972 4.036834 6.031859 2.826720 4.648989 41 H 4.128852 4.022721 6.003090 2.825801 4.645576 31 32 33 34 35 31 C 0.000000 32 H 2.148831 0.000000 33 H 2.170860 4.309261 0.000000 34 H 5.153628 5.050177 5.868800 0.000000 35 Cl 4.957757 4.355344 6.158207 1.969951 0.000000 36 H 6.604119 7.313185 6.266656 3.563031 5.497523 37 O 1.319820 2.511437 2.701864 6.243310 5.739089 38 C 2.395653 3.951302 2.535886 7.218448 6.810939 39 H 3.239558 4.371327 3.615796 8.034009 7.417189 40 H 2.722977 4.452888 2.334977 7.659585 7.485414 41 H 2.717047 4.435066 2.344850 6.937322 6.568146 36 37 38 39 40 36 H 0.000000 37 O 7.868182 0.000000 38 C 8.489487 1.440071 0.000000 39 H 9.518402 2.017025 1.083730 0.000000 40 H 8.518712 2.085286 1.088252 1.780496 0.000000 41 H 8.144727 2.084270 1.088339 1.780649 1.789550 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3886006 0.1587531 0.1216291 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1900.2053656736 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1900.1140974014 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53950 LenP2D= 109336. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.98D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000432 -0.001042 -0.001471 Rot= 1.000000 0.000584 0.000011 -0.000090 Ang= 0.07 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26982003. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2959. Iteration 1 A*A^-1 deviation from orthogonality is 3.65D-15 for 1667 328. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2959. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 2992 755. Error on total polarization charges = 0.01953 SCF Done: E(RB3LYP) = -1383.68726993 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.60062350D+02 **** Warning!!: The smallest alpha delta epsilon is 0.96229229D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41706 -19.20803 -19.14958 -19.14138 -10.29452 Alpha occ. eigenvalues -- -10.25735 -10.24699 -10.24192 -10.23705 -10.22788 Alpha occ. eigenvalues -- -10.22629 -10.22179 -10.22041 -10.21371 -10.21095 Alpha occ. eigenvalues -- -10.20493 -10.19579 -10.18280 -10.17854 -10.17752 Alpha occ. eigenvalues -- -10.17320 -10.17131 -9.34984 -7.10616 -7.10545 Alpha occ. eigenvalues -- -7.10540 -1.12063 -1.05852 -1.05326 -0.90588 Alpha occ. eigenvalues -- -0.86197 -0.85171 -0.80347 -0.79750 -0.78750 Alpha occ. eigenvalues -- -0.75427 -0.74401 -0.73006 -0.70909 -0.69065 Alpha occ. eigenvalues -- -0.65766 -0.63863 -0.62936 -0.61139 -0.60774 Alpha occ. eigenvalues -- -0.57815 -0.57074 -0.54636 -0.54569 -0.52832 Alpha occ. eigenvalues -- -0.51225 -0.50413 -0.49801 -0.48994 -0.47918 Alpha occ. eigenvalues -- -0.47579 -0.46731 -0.45424 -0.44426 -0.44370 Alpha occ. eigenvalues -- -0.43575 -0.43238 -0.42591 -0.42101 -0.41496 Alpha occ. eigenvalues -- -0.40257 -0.39543 -0.38780 -0.37862 -0.37374 Alpha occ. eigenvalues -- -0.36820 -0.36227 -0.35773 -0.34672 -0.34244 Alpha occ. eigenvalues -- -0.33888 -0.30236 -0.28253 -0.27567 -0.25909 Alpha occ. eigenvalues -- -0.25552 -0.25006 -0.24919 -0.23137 Alpha virt. eigenvalues -- -0.13514 -0.04357 -0.01882 -0.00785 -0.00301 Alpha virt. eigenvalues -- 0.03182 0.04144 0.04494 0.05045 0.05672 Alpha virt. eigenvalues -- 0.06508 0.07287 0.07563 0.08593 0.08724 Alpha virt. eigenvalues -- 0.09212 0.09625 0.09800 0.10445 0.10964 Alpha virt. eigenvalues -- 0.11317 0.11699 0.12174 0.12296 0.12976 Alpha virt. eigenvalues -- 0.13432 0.14050 0.14379 0.14711 0.15337 Alpha virt. eigenvalues -- 0.16307 0.16666 0.17241 0.17847 0.18310 Alpha virt. eigenvalues -- 0.18838 0.19551 0.19830 0.20029 0.20365 Alpha virt. eigenvalues -- 0.21214 0.21317 0.21521 0.21931 0.22717 Alpha virt. eigenvalues -- 0.22970 0.23175 0.23721 0.24377 0.24717 Alpha virt. eigenvalues -- 0.24994 0.25538 0.25839 0.27032 0.27208 Alpha virt. eigenvalues -- 0.27686 0.27991 0.28507 0.29119 0.29590 Alpha virt. eigenvalues -- 0.30311 0.30705 0.31063 0.32133 0.32193 Alpha virt. eigenvalues -- 0.32518 0.33475 0.33507 0.33678 0.34164 Alpha virt. eigenvalues -- 0.34668 0.35156 0.35288 0.35572 0.36217 Alpha virt. eigenvalues -- 0.36679 0.37085 0.37396 0.37654 0.38304 Alpha virt. eigenvalues -- 0.38556 0.38763 0.39267 0.39574 0.39730 Alpha virt. eigenvalues -- 0.40274 0.40620 0.41008 0.41203 0.41621 Alpha virt. eigenvalues -- 0.42308 0.42454 0.42819 0.42923 0.43383 Alpha virt. eigenvalues -- 0.43771 0.44150 0.44300 0.44644 0.45117 Alpha virt. eigenvalues -- 0.45531 0.45872 0.46365 0.46481 0.47011 Alpha virt. eigenvalues -- 0.47055 0.47674 0.48316 0.48401 0.48988 Alpha virt. eigenvalues -- 0.49459 0.49840 0.50029 0.50339 0.50952 Alpha virt. eigenvalues -- 0.51489 0.52096 0.52458 0.53306 0.53809 Alpha virt. eigenvalues -- 0.54100 0.55209 0.55646 0.57132 0.57931 Alpha virt. eigenvalues -- 0.58215 0.58937 0.59531 0.59848 0.60434 Alpha virt. eigenvalues -- 0.60660 0.61192 0.61555 0.62172 0.62649 Alpha virt. eigenvalues -- 0.63287 0.63933 0.64528 0.65302 0.66050 Alpha virt. eigenvalues -- 0.66525 0.66830 0.67143 0.67656 0.68027 Alpha virt. eigenvalues -- 0.68102 0.68741 0.69440 0.70649 0.71233 Alpha virt. eigenvalues -- 0.71851 0.72162 0.72547 0.73537 0.74188 Alpha virt. eigenvalues -- 0.74812 0.75056 0.76179 0.76402 0.76777 Alpha virt. eigenvalues -- 0.77568 0.78424 0.78779 0.79166 0.79926 Alpha virt. eigenvalues -- 0.80259 0.81121 0.81634 0.82092 0.83079 Alpha virt. eigenvalues -- 0.83561 0.84380 0.85026 0.85481 0.86356 Alpha virt. eigenvalues -- 0.86714 0.87795 0.88172 0.89050 0.89483 Alpha virt. eigenvalues -- 0.90388 0.90975 0.91514 0.91947 0.92345 Alpha virt. eigenvalues -- 0.92961 0.93451 0.94360 0.94499 0.94911 Alpha virt. eigenvalues -- 0.95461 0.96189 0.96429 0.97222 0.97592 Alpha virt. eigenvalues -- 0.98086 0.98593 0.99075 0.99785 1.00346 Alpha virt. eigenvalues -- 1.00595 1.01527 1.01992 1.02231 1.03687 Alpha virt. eigenvalues -- 1.03927 1.04519 1.04802 1.05211 1.06554 Alpha virt. eigenvalues -- 1.06815 1.07244 1.07785 1.08258 1.08857 Alpha virt. eigenvalues -- 1.09757 1.10442 1.11250 1.11754 1.13261 Alpha virt. eigenvalues -- 1.13777 1.14182 1.15122 1.15695 1.16107 Alpha virt. eigenvalues -- 1.17093 1.17585 1.18202 1.18762 1.19308 Alpha virt. eigenvalues -- 1.19692 1.20075 1.21246 1.21354 1.21901 Alpha virt. eigenvalues -- 1.22446 1.23769 1.24090 1.24557 1.25150 Alpha virt. eigenvalues -- 1.25900 1.26776 1.26892 1.28131 1.29375 Alpha virt. eigenvalues -- 1.29925 1.30130 1.30574 1.31586 1.31909 Alpha virt. eigenvalues -- 1.32138 1.32590 1.33047 1.34111 1.34251 Alpha virt. eigenvalues -- 1.34998 1.35595 1.35743 1.36643 1.37182 Alpha virt. eigenvalues -- 1.37561 1.38041 1.38772 1.38925 1.39165 Alpha virt. eigenvalues -- 1.39710 1.40397 1.41159 1.42022 1.42943 Alpha virt. eigenvalues -- 1.43343 1.43607 1.44505 1.45333 1.45517 Alpha virt. eigenvalues -- 1.46158 1.47370 1.47572 1.48152 1.49339 Alpha virt. eigenvalues -- 1.49520 1.50445 1.50552 1.51408 1.51968 Alpha virt. eigenvalues -- 1.52652 1.53064 1.53402 1.54104 1.54953 Alpha virt. eigenvalues -- 1.55476 1.56572 1.57348 1.57518 1.58467 Alpha virt. eigenvalues -- 1.59289 1.59409 1.59651 1.61703 1.62365 Alpha virt. eigenvalues -- 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eigenvalues -- 2.25047 2.25939 2.26612 2.27652 2.28105 Alpha virt. eigenvalues -- 2.29039 2.30516 2.30830 2.31782 2.33180 Alpha virt. eigenvalues -- 2.33896 2.34109 2.35039 2.36768 2.37058 Alpha virt. eigenvalues -- 2.37513 2.38729 2.40438 2.41450 2.42011 Alpha virt. eigenvalues -- 2.43287 2.45293 2.46278 2.48271 2.49490 Alpha virt. eigenvalues -- 2.50074 2.50641 2.52432 2.53749 2.54391 Alpha virt. eigenvalues -- 2.55098 2.56803 2.57539 2.58326 2.59629 Alpha virt. eigenvalues -- 2.60605 2.61979 2.63248 2.64424 2.64844 Alpha virt. eigenvalues -- 2.65484 2.66388 2.66529 2.67587 2.68622 Alpha virt. eigenvalues -- 2.68716 2.70427 2.70678 2.71182 2.71971 Alpha virt. eigenvalues -- 2.72487 2.73553 2.74218 2.74305 2.74966 Alpha virt. eigenvalues -- 2.76100 2.76304 2.76446 2.76746 2.77986 Alpha virt. eigenvalues -- 2.78384 2.78768 2.80202 2.80339 2.81381 Alpha virt. eigenvalues -- 2.82293 2.82942 2.83477 2.84221 2.84640 Alpha virt. eigenvalues -- 2.85329 2.85628 2.86113 2.86290 2.86702 Alpha virt. eigenvalues -- 2.87845 2.88347 2.89615 2.90117 2.91054 Alpha virt. eigenvalues -- 2.91652 2.91921 2.92258 2.93004 2.93483 Alpha virt. eigenvalues -- 2.95407 2.95738 2.96325 2.96626 2.97530 Alpha virt. eigenvalues -- 2.97930 2.98511 2.98717 2.99683 3.00621 Alpha virt. eigenvalues -- 3.00969 3.01616 3.02094 3.02357 3.03130 Alpha virt. eigenvalues -- 3.03381 3.03534 3.03729 3.04701 3.05195 Alpha virt. eigenvalues -- 3.05879 3.06502 3.07002 3.07118 3.07644 Alpha virt. eigenvalues -- 3.07973 3.09577 3.09896 3.10202 3.11069 Alpha virt. eigenvalues -- 3.12326 3.12514 3.13290 3.13464 3.13922 Alpha virt. eigenvalues -- 3.14188 3.15210 3.15826 3.16199 3.16692 Alpha virt. eigenvalues -- 3.17431 3.17617 3.17996 3.19498 3.20626 Alpha virt. eigenvalues -- 3.20776 3.21029 3.21248 3.22386 3.22619 Alpha virt. eigenvalues -- 3.23634 3.24263 3.24913 3.25256 3.26716 Alpha virt. eigenvalues -- 3.26918 3.27466 3.27752 3.28284 3.28596 Alpha virt. eigenvalues -- 3.29222 3.30025 3.30157 3.31022 3.31342 Alpha virt. eigenvalues -- 3.32414 3.33806 3.33830 3.34461 3.35108 Alpha virt. eigenvalues -- 3.35593 3.36236 3.37098 3.37252 3.38346 Alpha virt. eigenvalues -- 3.38750 3.39666 3.40113 3.40486 3.41582 Alpha virt. eigenvalues -- 3.42457 3.42926 3.44344 3.44528 3.44864 Alpha virt. eigenvalues -- 3.45098 3.45526 3.45879 3.46435 3.47361 Alpha virt. eigenvalues -- 3.48439 3.49021 3.49810 3.50129 3.50249 Alpha virt. eigenvalues -- 3.50994 3.51560 3.51848 3.52704 3.52707 Alpha virt. eigenvalues -- 3.54075 3.54838 3.55123 3.56030 3.56956 Alpha virt. eigenvalues -- 3.58372 3.59034 3.59356 3.59681 3.60763 Alpha virt. eigenvalues -- 3.61492 3.61934 3.62623 3.63280 3.64761 Alpha virt. eigenvalues -- 3.65173 3.65751 3.67013 3.67528 3.68007 Alpha virt. eigenvalues -- 3.69189 3.69363 3.70436 3.70947 3.71686 Alpha virt. eigenvalues -- 3.72181 3.73177 3.73673 3.74538 3.75647 Alpha virt. eigenvalues -- 3.76097 3.76698 3.77445 3.77541 3.78417 Alpha virt. eigenvalues -- 3.79176 3.79831 3.80180 3.80629 3.81047 Alpha virt. eigenvalues -- 3.81519 3.82553 3.83128 3.84403 3.85243 Alpha virt. eigenvalues -- 3.85708 3.86061 3.86379 3.87260 3.87445 Alpha virt. eigenvalues -- 3.87676 3.88463 3.88711 3.89450 3.90604 Alpha virt. eigenvalues -- 3.91431 3.91556 3.91883 3.93062 3.94472 Alpha virt. eigenvalues -- 3.94923 3.96288 3.96591 3.97425 3.97671 Alpha virt. eigenvalues -- 3.98378 3.99088 3.99998 4.01300 4.02283 Alpha virt. eigenvalues -- 4.02822 4.03082 4.04092 4.05113 4.05442 Alpha virt. eigenvalues -- 4.06471 4.06745 4.07514 4.08787 4.09344 Alpha virt. eigenvalues -- 4.09531 4.09977 4.10689 4.11792 4.12298 Alpha virt. eigenvalues -- 4.12776 4.13729 4.14489 4.15250 4.16055 Alpha virt. eigenvalues -- 4.17011 4.17478 4.18748 4.19739 4.20031 Alpha virt. eigenvalues -- 4.20585 4.20779 4.21416 4.22413 4.22977 Alpha virt. eigenvalues -- 4.23061 4.23825 4.24685 4.24946 4.25183 Alpha virt. eigenvalues -- 4.25999 4.27410 4.27454 4.28016 4.28582 Alpha virt. eigenvalues -- 4.29425 4.29830 4.30885 4.31919 4.32780 Alpha virt. eigenvalues -- 4.33400 4.33818 4.34795 4.35600 4.37432 Alpha virt. eigenvalues -- 4.38088 4.38363 4.38675 4.40385 4.41613 Alpha virt. eigenvalues -- 4.43681 4.43748 4.44375 4.45338 4.47361 Alpha virt. eigenvalues -- 4.48497 4.49147 4.49540 4.50621 4.51730 Alpha virt. eigenvalues -- 4.52134 4.52444 4.53023 4.53755 4.55088 Alpha virt. eigenvalues -- 4.56121 4.57633 4.59518 4.60778 4.61243 Alpha virt. eigenvalues -- 4.61709 4.64030 4.64437 4.65511 4.66313 Alpha virt. eigenvalues -- 4.67999 4.68543 4.68693 4.70331 4.70791 Alpha virt. eigenvalues -- 4.71015 4.71556 4.72480 4.72905 4.73444 Alpha virt. eigenvalues -- 4.74610 4.75975 4.76608 4.77361 4.79420 Alpha virt. eigenvalues -- 4.80407 4.80933 4.81495 4.82866 4.86037 Alpha virt. eigenvalues -- 4.86502 4.88743 4.89541 4.90186 4.90924 Alpha virt. eigenvalues -- 4.91423 4.93389 4.93949 4.95510 4.95855 Alpha virt. eigenvalues -- 4.96701 4.97419 4.97932 4.99658 5.00073 Alpha virt. eigenvalues -- 5.01914 5.02212 5.03189 5.04401 5.05325 Alpha virt. eigenvalues -- 5.07612 5.10404 5.11628 5.11949 5.12926 Alpha virt. eigenvalues -- 5.14183 5.14659 5.16922 5.17105 5.18414 Alpha virt. eigenvalues -- 5.19363 5.20124 5.22078 5.23039 5.24851 Alpha virt. eigenvalues -- 5.25661 5.26381 5.27012 5.29470 5.30160 Alpha virt. eigenvalues -- 5.30217 5.31720 5.32150 5.33892 5.34407 Alpha virt. eigenvalues -- 5.35155 5.36442 5.37710 5.38364 5.40332 Alpha virt. eigenvalues -- 5.42280 5.42847 5.44723 5.45441 5.47932 Alpha virt. eigenvalues -- 5.50461 5.51846 5.52411 5.53230 5.54544 Alpha virt. eigenvalues -- 5.54846 5.55804 5.57922 5.59018 5.60641 Alpha virt. eigenvalues -- 5.61134 5.63959 5.64405 5.66552 5.68579 Alpha virt. eigenvalues -- 5.69404 5.70730 5.73261 5.75400 5.76399 Alpha virt. eigenvalues -- 5.79198 5.81732 5.84540 5.87255 5.89107 Alpha virt. eigenvalues -- 5.93586 5.94472 5.98406 6.01116 6.05890 Alpha virt. eigenvalues -- 6.06124 6.09533 6.10377 6.20609 6.21961 Alpha virt. eigenvalues -- 6.25488 6.31563 6.32925 6.41948 6.43281 Alpha virt. eigenvalues -- 6.49516 6.58408 6.66477 6.68521 6.78673 Alpha virt. eigenvalues -- 6.81970 6.84478 6.86027 6.89243 6.90608 Alpha virt. eigenvalues -- 6.91187 6.92952 7.14095 7.16514 7.27068 Alpha virt. eigenvalues -- 7.28450 7.41647 7.47118 7.49041 7.57526 Alpha virt. eigenvalues -- 8.13120 8.13211 8.16931 8.19489 8.27237 Alpha virt. eigenvalues -- 10.78270 10.82058 10.97067 22.65237 22.80076 Alpha virt. eigenvalues -- 23.00935 23.06114 23.11552 23.13701 23.14875 Alpha virt. eigenvalues -- 23.20369 23.22442 23.25730 23.27909 23.31335 Alpha virt. eigenvalues -- 23.35249 23.41221 23.49613 23.55498 24.02231 Alpha virt. eigenvalues -- 24.05866 24.82314 44.24639 44.31309 44.43007 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.336377 0.023562 0.261243 -0.273006 0.143686 0.302168 2 C 0.023562 6.433593 -0.456265 0.346426 -0.294307 0.157799 3 C 0.261243 -0.456265 5.889829 -0.028415 0.302179 -0.280177 4 C -0.273006 0.346426 -0.028415 5.508779 0.119564 0.172139 5 C 0.143686 -0.294307 0.302179 0.119564 5.264064 0.276817 6 C 0.302168 0.157799 -0.280177 0.172139 0.276817 5.161383 7 C -0.066106 0.253256 -0.054690 0.003625 -0.003242 0.005039 8 O 0.035367 -0.135870 0.006396 -0.000517 0.000496 0.001442 9 C -0.007829 0.021991 0.000586 0.000238 -0.000158 0.000095 10 C 0.002476 -0.023554 0.004691 -0.000657 0.000365 -0.000678 11 C 0.036680 -0.008982 -0.071077 0.005765 -0.002355 0.002787 12 C -0.010887 -0.016632 -0.007686 -0.000890 0.001114 -0.001114 13 O 0.005115 -0.163586 0.373006 -0.078460 0.011935 -0.001923 14 H 0.437283 -0.066853 0.018093 -0.007651 0.013646 -0.036633 15 H -0.013463 0.045086 -0.114005 0.455808 -0.078388 0.025010 16 H 0.009442 -0.004488 0.011954 -0.037387 0.427201 -0.037816 17 H -0.000185 0.000443 -0.000006 -0.000011 0.000002 0.000002 18 H 0.002310 -0.002304 0.001568 -0.000105 -0.000023 0.000331 19 H -0.001808 0.006322 -0.000259 0.000032 -0.000028 -0.000216 20 H -0.000706 0.009105 -0.000889 0.000095 -0.000010 0.000024 21 H -0.044671 0.012453 -0.004864 0.012198 -0.040103 0.434467 22 H 0.000962 -0.003276 0.000385 -0.000021 0.000006 0.000023 23 H -0.002646 0.011823 -0.006935 0.005017 -0.000966 0.000900 24 C 0.002330 -0.035177 0.026109 -0.003814 0.001348 -0.000858 25 C -0.000095 0.001822 -0.001870 0.000290 -0.000086 0.000062 26 C -0.000094 -0.001299 0.002760 0.000274 -0.000017 -0.000000 27 C 0.000050 -0.001011 0.000445 -0.000350 0.000082 -0.000021 28 H -0.000125 -0.000025 0.000079 0.001537 -0.000194 0.000049 29 C 0.000013 -0.000172 -0.000086 -0.000050 0.000004 -0.000002 30 H 0.000006 -0.000193 0.000175 0.000006 -0.000000 -0.000000 31 C -0.000004 0.000083 0.000050 0.000033 -0.000004 0.000001 32 H 0.000000 -0.000004 0.000001 -0.000004 0.000001 -0.000000 33 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 34 H 0.001238 0.008760 -0.027698 -0.014075 0.004235 -0.000862 35 Cl -0.000529 0.000939 -0.005694 -0.006002 -0.005738 0.000616 36 H 0.004714 -0.073419 0.004101 0.000454 -0.000413 0.000638 37 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 40 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.066106 0.035367 -0.007829 0.002476 0.036680 -0.010887 2 C 0.253256 -0.135870 0.021991 -0.023554 -0.008982 -0.016632 3 C -0.054690 0.006396 0.000586 0.004691 -0.071077 -0.007686 4 C 0.003625 -0.000517 0.000238 -0.000657 0.005765 -0.000890 5 C -0.003242 0.000496 -0.000158 0.000365 -0.002355 0.001114 6 C 0.005039 0.001442 0.000095 -0.000678 0.002787 -0.001114 7 C 4.800522 0.329028 -0.041259 -0.013217 0.269141 -0.040697 8 O 0.329028 8.044878 0.284060 -0.064622 -0.080754 0.017353 9 C -0.041259 0.284060 4.718936 0.287496 -0.070612 0.006183 10 C -0.013217 -0.064622 0.287496 4.989155 0.290649 -0.026509 11 C 0.269141 -0.080754 -0.070612 0.290649 5.147327 0.117316 12 C -0.040697 0.017353 0.006183 -0.026509 0.117316 5.532400 13 O 0.004788 -0.000157 0.000239 0.001385 0.022881 -0.016429 14 H -0.011597 0.026301 -0.002739 0.000340 0.003032 -0.000124 15 H -0.001004 0.000009 -0.000001 -0.000021 0.000656 0.000666 16 H 0.000215 0.000001 0.000000 0.000002 -0.000023 -0.000003 17 H 0.007526 0.004642 -0.020535 0.408808 -0.027002 0.000038 18 H -0.011078 0.005609 -0.030821 0.418288 -0.033772 0.004555 19 H 0.014080 -0.044243 0.410209 -0.020215 -0.000467 -0.000683 20 H -0.022684 0.004549 0.001636 -0.036181 0.443501 -0.036364 21 H -0.000361 -0.000130 0.000017 -0.000019 0.000004 0.000002 22 H -0.025696 -0.037002 0.415938 -0.044872 0.016238 0.001534 23 H -0.009588 0.000232 0.000165 -0.005377 -0.032530 0.410408 24 C 0.020747 -0.000933 0.001446 0.005516 -0.027590 0.116675 25 C -0.001022 0.000053 -0.000026 0.001548 0.010797 -0.005521 26 C -0.002248 0.000065 -0.000139 -0.002002 -0.025057 -0.090841 27 C 0.000237 -0.000000 -0.000001 0.000089 -0.003285 -0.035693 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0.000443 -0.002304 3 C 0.373006 0.018093 -0.114005 0.011954 -0.000006 0.001568 4 C -0.078460 -0.007651 0.455808 -0.037387 -0.000011 -0.000105 5 C 0.011935 0.013646 -0.078388 0.427201 0.000002 -0.000023 6 C -0.001923 -0.036633 0.025010 -0.037816 0.000002 0.000331 7 C 0.004788 -0.011597 -0.001004 0.000215 0.007526 -0.011078 8 O -0.000157 0.026301 0.000009 0.000001 0.004642 0.005609 9 C 0.000239 -0.002739 -0.000001 0.000000 -0.020535 -0.030821 10 C 0.001385 0.000340 -0.000021 0.000002 0.408808 0.418288 11 C 0.022881 0.003032 0.000656 -0.000023 -0.027002 -0.033772 12 C -0.016429 -0.000124 0.000666 -0.000003 0.000038 0.004555 13 O 7.964560 -0.000128 -0.004494 -0.000185 -0.000010 -0.000061 14 H -0.000128 0.483040 -0.000071 -0.000246 -0.000027 0.000775 15 H -0.004494 -0.000071 0.544246 -0.008104 -0.000000 0.000004 16 H -0.000185 -0.000246 -0.008104 0.495105 -0.000000 -0.000000 17 H -0.000010 -0.000027 -0.000000 -0.000000 0.543053 -0.019118 18 H -0.000061 0.000775 0.000004 -0.000000 -0.019118 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-0.020215 -0.036181 -0.000019 -0.044872 -0.005377 0.005516 11 C -0.000467 0.443501 0.000004 0.016238 -0.032530 -0.027590 12 C -0.000683 -0.036364 0.000002 0.001534 0.410408 0.116675 13 O 0.000007 -0.001099 0.000012 -0.000014 -0.015205 0.012649 14 H -0.002651 -0.000100 -0.004032 0.000749 -0.000087 0.000084 15 H 0.000000 0.000000 0.000009 0.000000 0.000146 -0.001581 16 H -0.000000 -0.000000 -0.003898 0.000000 0.000001 0.000017 17 H 0.002294 -0.005205 0.000000 -0.005625 0.000213 -0.000010 18 H -0.012846 0.004502 -0.000009 0.008135 0.001107 -0.001303 19 H 0.604779 0.000301 0.000009 -0.051627 -0.000043 0.000016 20 H 0.000301 0.569533 -0.000000 -0.000242 0.002365 -0.005438 21 H 0.000009 -0.000000 0.494051 -0.000001 -0.000000 -0.000005 22 H -0.051627 -0.000242 -0.000001 0.629319 0.000046 -0.000324 23 H -0.000043 0.002365 -0.000000 0.000046 0.478311 -0.018601 24 C 0.000016 -0.005438 -0.000005 -0.000324 -0.018601 5.431317 25 C -0.000006 0.000829 0.000000 0.000021 -0.008642 0.169265 26 C -0.000027 -0.004003 -0.000000 0.000172 0.012084 0.315557 27 C 0.000000 -0.000172 -0.000000 -0.000002 -0.000588 0.101241 28 H -0.000000 0.000021 0.000000 0.000000 0.002905 -0.045593 29 C -0.000002 0.000860 -0.000000 0.000034 -0.001054 0.032235 30 H -0.000021 0.001313 -0.000000 0.000224 0.000170 -0.017158 31 C -0.000000 -0.000046 0.000000 0.000002 0.000359 -0.122901 32 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000062 0.013531 33 H 0.000000 0.000028 -0.000000 -0.000001 0.000002 0.007414 34 H -0.000000 -0.000163 -0.000008 0.000001 -0.000186 0.000473 35 Cl 0.000000 -0.000002 0.000002 -0.000000 -0.000824 0.024190 36 H -0.001388 -0.009661 0.000013 0.003105 0.000576 -0.000220 37 O -0.000000 -0.000000 0.000000 0.000000 0.000001 -0.001997 38 C -0.000000 0.000001 0.000000 0.000000 0.000000 0.000775 39 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000076 40 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000374 41 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000140 25 26 27 28 29 30 1 C -0.000095 -0.000094 0.000050 -0.000125 0.000013 0.000006 2 C 0.001822 -0.001299 -0.001011 -0.000025 -0.000172 -0.000193 3 C -0.001870 0.002760 0.000445 0.000079 -0.000086 0.000175 4 C 0.000290 0.000274 -0.000350 0.001537 -0.000050 0.000006 5 C -0.000086 -0.000017 0.000082 -0.000194 0.000004 -0.000000 6 C 0.000062 -0.000000 -0.000021 0.000049 -0.000002 -0.000000 7 C -0.001022 -0.002248 0.000237 0.000155 -0.000111 -0.000773 8 O 0.000053 0.000065 -0.000000 0.000002 -0.000001 -0.000046 9 C -0.000026 -0.000139 -0.000001 0.000011 -0.000050 0.000050 10 C 0.001548 -0.002002 0.000089 0.000084 0.000392 -0.000353 11 C 0.010797 -0.025057 -0.003285 0.000706 -0.002108 -0.000612 12 C -0.005521 -0.090841 -0.035693 -0.006895 0.015642 -0.002099 13 O 0.004436 -0.001801 0.000496 -0.000576 -0.000089 -0.000017 14 H -0.000001 0.000003 0.000000 0.000000 0.000000 0.000001 15 H 0.000538 0.000002 -0.000224 0.000160 -0.000007 0.000000 16 H -0.000002 0.000000 0.000000 -0.000002 0.000000 0.000000 17 H 0.000225 0.000315 -0.000008 0.000001 -0.000121 0.000160 18 H 0.000189 0.000588 -0.000050 0.000021 0.000046 0.000060 19 H -0.000006 -0.000027 0.000000 -0.000000 -0.000002 -0.000021 20 H 0.000829 -0.004003 -0.000172 0.000021 0.000860 0.001313 21 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000021 0.000172 -0.000002 0.000000 0.000034 0.000224 23 H -0.008642 0.012084 -0.000588 0.002905 -0.001054 0.000170 24 C 0.169265 0.315557 0.101241 -0.045593 0.032235 -0.017158 25 C 5.262792 0.010618 0.264765 0.427592 -0.093359 0.002023 26 C 0.010618 5.252404 -0.097962 0.009968 0.256073 0.403605 27 C 0.264765 -0.097962 5.220935 -0.036681 0.087785 0.001647 28 H 0.427592 0.009968 -0.036681 0.490709 -0.004443 -0.000223 29 C -0.093359 0.256073 0.087785 -0.004443 5.306797 -0.008257 30 H 0.002023 0.403605 0.001647 -0.000223 -0.008257 0.460592 31 C 0.086062 0.129002 0.258971 0.014967 0.191412 0.000872 32 H -0.033667 -0.006068 0.439236 -0.007076 0.016247 0.000055 33 H -0.000012 -0.022875 0.003228 0.000021 0.430923 -0.002594 34 H -0.000943 0.000187 0.001055 -0.001021 0.000031 0.000052 35 Cl -0.040417 0.001185 0.028966 0.013037 0.000970 0.000026 36 H 0.000045 0.001129 -0.000023 0.000002 0.000034 0.000330 37 O 0.001661 0.013202 -0.049894 -0.000136 -0.081270 -0.000068 38 C -0.000280 -0.005780 0.001829 0.000023 -0.007358 -0.000079 39 H 0.000109 0.000500 -0.001086 0.000000 -0.000904 0.000002 40 H -0.000394 -0.002471 0.002615 -0.000002 0.004384 -0.000027 41 H -0.000074 -0.001450 0.001408 -0.000001 0.003607 0.000001 31 32 33 34 35 36 1 C -0.000004 0.000000 0.000000 0.001238 -0.000529 0.004714 2 C 0.000083 -0.000004 0.000000 0.008760 0.000939 -0.073419 3 C 0.000050 0.000001 -0.000002 -0.027698 -0.005694 0.004101 4 C 0.000033 -0.000004 -0.000000 -0.014075 -0.006002 0.000454 5 C -0.000004 0.000001 0.000000 0.004235 -0.005738 -0.000413 6 C 0.000001 -0.000000 -0.000000 -0.000862 0.000616 0.000638 7 C -0.000033 -0.000000 0.000003 -0.004732 0.000985 0.385124 8 O 0.000000 -0.000000 0.000000 -0.000004 -0.000000 -0.025390 9 C -0.000002 0.000000 0.000001 -0.000022 0.000002 0.001422 10 C 0.000084 -0.000003 -0.000008 0.000022 0.000002 0.007468 11 C -0.000277 0.000018 0.000140 -0.001008 0.000152 -0.008451 12 C -0.001240 -0.000612 -0.000671 0.003346 -0.014675 -0.000246 13 O 0.000097 -0.000001 -0.000001 0.318438 -0.053824 0.007490 14 H -0.000000 0.000000 -0.000000 0.000041 -0.000002 0.001245 15 H 0.000017 -0.000004 -0.000000 -0.000161 0.040887 0.000081 16 H -0.000000 0.000000 0.000000 -0.000011 -0.000179 0.000000 17 H -0.000010 0.000000 0.000002 -0.000000 0.000000 -0.000383 18 H 0.000013 -0.000001 -0.000000 0.000003 -0.000001 0.000431 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.001388 20 H -0.000046 -0.000000 0.000028 -0.000163 -0.000002 -0.009661 21 H 0.000000 -0.000000 -0.000000 -0.000008 0.000002 0.000013 22 H 0.000002 -0.000000 -0.000001 0.000001 -0.000000 0.003105 23 H 0.000359 -0.000062 0.000002 -0.000186 -0.000824 0.000576 24 C -0.122901 0.013531 0.007414 0.000473 0.024190 -0.000220 25 C 0.086062 -0.033667 -0.000012 -0.000943 -0.040417 0.000045 26 C 0.129002 -0.006068 -0.022875 0.000187 0.001185 0.001129 27 C 0.258971 0.439236 0.003228 0.001055 0.028966 -0.000023 28 H 0.014967 -0.007076 0.000021 -0.001021 0.013037 0.000002 29 C 0.191412 0.016247 0.430923 0.000031 0.000970 0.000034 30 H 0.000872 0.000055 -0.002594 0.000052 0.000026 0.000330 31 C 4.904799 -0.069646 -0.037402 -0.000264 -0.005828 0.000011 32 H -0.069646 0.484094 -0.000014 0.000021 0.000886 0.000000 33 H -0.037402 -0.000014 0.469300 -0.000000 0.000010 -0.000002 34 H -0.000264 0.000021 -0.000000 0.392988 0.088351 0.000236 35 Cl -0.005828 0.000886 0.000010 0.088351 17.756947 0.000017 36 H 0.000011 0.000000 -0.000002 0.000236 0.000017 0.586941 37 O 0.405135 0.010447 -0.007643 -0.000000 -0.000006 0.000000 38 C -0.055440 -0.000443 0.003524 -0.000000 -0.000010 0.000000 39 H 0.003138 -0.000213 -0.000495 -0.000000 0.000000 0.000000 40 H -0.008249 0.000160 0.001469 0.000000 0.000000 0.000000 41 H -0.007311 0.000124 0.001002 -0.000000 -0.000000 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 0.000000 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 8 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 9 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 C -0.000000 0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000000 -0.000000 -0.000001 0.000001 12 C 0.000081 0.000078 -0.000001 0.000007 -0.000007 13 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 0.000000 0.000000 -0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 0.000000 0.000000 17 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 -0.000000 -0.000000 0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.001997 0.000775 -0.000076 0.000374 0.000140 25 C 0.001661 -0.000280 0.000109 -0.000394 -0.000074 26 C 0.013202 -0.005780 0.000500 -0.002471 -0.001450 27 C -0.049894 0.001829 -0.001086 0.002615 0.001408 28 H -0.000136 0.000023 0.000000 -0.000002 -0.000001 29 C -0.081270 -0.007358 -0.000904 0.004384 0.003607 30 H -0.000068 -0.000079 0.000002 -0.000027 0.000001 31 C 0.405135 -0.055440 0.003138 -0.008249 -0.007311 32 H 0.010447 -0.000443 -0.000213 0.000160 0.000124 33 H -0.007643 0.003524 -0.000495 0.001469 0.001002 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000006 -0.000010 0.000000 0.000000 -0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.809406 0.230046 -0.027143 -0.036325 -0.036091 38 C 0.230046 4.764314 0.404157 0.409040 0.409914 39 H -0.027143 0.404157 0.516716 -0.018782 -0.018472 40 H -0.036325 0.409040 -0.018782 0.539429 -0.031583 41 H -0.036091 0.409914 -0.018472 -0.031583 0.537180 Mulliken charges: 1 1 C -0.182868 2 C -0.046045 3 C 0.156968 4 C -0.180868 5 C -0.140712 6 C -0.181492 7 C 0.215667 8 O -0.370812 9 C 0.023474 10 C -0.180573 11 C 0.028175 12 C 0.089123 13 O -0.389476 14 H 0.148304 15 H 0.108205 16 H 0.148405 17 H 0.110532 18 H 0.103525 19 H 0.098484 20 H 0.084304 21 H 0.144862 22 H 0.091806 23 H 0.176505 24 C 0.000129 25 C -0.059324 26 C -0.145559 27 C -0.188027 28 H 0.140943 29 C -0.148045 30 H 0.161152 31 C 0.313550 32 H 0.152995 33 H 0.154654 34 H 0.231680 35 Cl -0.824439 36 H 0.113989 37 O -0.229399 38 C -0.154310 39 H 0.142548 40 H 0.140357 41 H 0.141613 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034563 2 C -0.046045 3 C 0.156968 4 C -0.072664 5 C 0.007693 6 C -0.036631 7 C 0.329656 8 O -0.370812 9 C 0.213764 10 C 0.033484 11 C 0.112479 12 C 0.265628 13 O -0.157796 24 C 0.000129 25 C 0.081619 26 C 0.015592 27 C -0.035031 29 C 0.006609 31 C 0.313550 35 Cl -0.824439 37 O -0.229399 38 C 0.270208 Electronic spatial extent (au): = 8780.6318 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.3255 Y= 16.8537 Z= 3.5449 Tot= 19.1293 Quadrupole moment (field-independent basis, Debye-Ang): XX= -91.7927 YY= -177.8133 ZZ= -136.4145 XY= -14.2899 XZ= 12.6824 YZ= -13.3505 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 43.5474 YY= -42.4731 ZZ= -1.0743 XY= -14.2899 XZ= 12.6824 YZ= -13.3505 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -370.5014 YYY= 420.2148 ZZZ= 29.9550 XYY= 42.9997 XXY= 85.4170 XXZ= 1.8206 XZZ= -26.8641 YZZ= 69.4866 YYZ= 55.7381 XYZ= 20.3348 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5941.1534 YYYY= -4025.1218 ZZZZ= -604.8146 XXXY= -170.8545 XXXZ= 411.5162 YYYX= -189.4490 YYYZ= -134.8187 ZZZX= -30.5715 ZZZY= 3.1441 XXYY= -1847.9216 XXZZ= -1396.5528 YYZZ= -673.5977 XXYZ= -33.9884 YYXZ= 8.9746 ZZXY= -5.9341 N-N= 1.900114097401D+03 E-N=-7.045695279487D+03 KE= 1.378343316207D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 591.785 32.382 366.944 28.115 -33.920 284.742 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53950 LenP2D= 109336. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013600 0.000022712 -0.000019210 2 6 -0.000009537 -0.000003433 -0.000019641 3 6 0.000004670 -0.000006970 0.000008928 4 6 0.000016501 0.000016767 0.000026096 5 6 0.000012323 0.000042435 0.000023296 6 6 -0.000005689 0.000047137 -0.000001147 7 6 -0.000017720 -0.000006012 -0.000040313 8 8 -0.000140631 0.000072908 -0.000023758 9 6 0.000081843 -0.000014212 -0.000034809 10 6 0.000033057 -0.000049820 0.000015365 11 6 -0.000002032 0.000014002 0.000006974 12 6 -0.000011333 -0.000002060 -0.000003011 13 8 0.000008664 -0.000039746 0.000012504 14 1 -0.000023922 0.000026615 -0.000038818 15 1 0.000030358 0.000009962 0.000044243 16 1 0.000020064 0.000057543 0.000038803 17 1 0.000091070 -0.000055958 0.000054275 18 1 0.000046020 -0.000059490 -0.000035826 19 1 0.000024878 -0.000116705 -0.000055072 20 1 0.000005295 0.000020895 0.000042167 21 1 -0.000006501 0.000066098 -0.000002050 22 1 0.000065962 -0.000041452 0.000109060 23 1 -0.000015432 -0.000013586 -0.000017732 24 6 -0.000015647 -0.000001371 -0.000007994 25 6 -0.000010890 -0.000012995 -0.000029783 26 6 -0.000008219 0.000017261 0.000007879 27 6 -0.000016329 -0.000013450 -0.000033044 28 1 -0.000015194 -0.000025778 -0.000041419 29 6 -0.000015915 0.000017006 0.000005342 30 1 -0.000013200 0.000026632 0.000025888 31 6 -0.000009268 0.000003909 -0.000016595 32 1 -0.000011871 -0.000022968 -0.000049350 33 1 -0.000009726 0.000030598 0.000018387 34 1 0.000016046 -0.000030824 0.000019466 35 17 0.000029955 -0.000044784 0.000048389 36 1 -0.000050746 -0.000030934 0.000002008 37 8 -0.000013846 0.000007190 -0.000025932 38 6 -0.000011313 0.000023828 -0.000008936 39 1 -0.000011846 0.000017260 -0.000015156 40 1 -0.000011439 0.000008717 0.000013985 41 1 -0.000014862 0.000043071 -0.000003460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140631 RMS 0.000035226 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 40 Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09989 NET REACTION COORDINATE UP TO THIS POINT = 5.89491 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.049253 -0.231703 0.336986 2 6 0 2.852507 -0.302020 -0.365605 3 6 0 2.209682 -1.541805 -0.487678 4 6 0 2.755088 -2.686234 0.089494 5 6 0 3.955513 -2.594213 0.783463 6 6 0 4.605158 -1.370889 0.911200 7 6 0 2.209818 0.893412 -1.020347 8 8 0 3.057030 2.037704 -0.953278 9 6 0 2.438674 3.100563 -0.222432 10 6 0 1.327145 2.451477 0.588130 11 6 0 0.846048 1.358286 -0.399132 12 6 0 0.062392 0.344242 0.304936 13 8 0 1.029998 -1.537927 -1.154808 14 1 0 4.543091 0.724796 0.425545 15 1 0 2.232607 -3.627483 -0.007469 16 1 0 4.381488 -3.484334 1.226902 17 1 0 0.528538 3.139330 0.853645 18 1 0 1.720721 1.997153 1.496979 19 1 0 3.194389 3.577821 0.399823 20 1 0 0.269410 1.834933 -1.187411 21 1 0 5.538138 -1.303431 1.453287 22 1 0 2.032941 3.839808 -0.918869 23 1 0 0.611807 -0.255688 1.019864 24 6 0 -1.305639 0.159690 0.275124 25 6 0 -1.880395 -0.819567 1.142385 26 6 0 -2.176273 0.882918 -0.589334 27 6 0 -3.222188 -1.046713 1.156160 28 1 0 -1.226782 -1.387049 1.788453 29 6 0 -3.522042 0.652231 -0.590728 30 1 0 -1.771935 1.624152 -1.261306 31 6 0 -4.062683 -0.318002 0.285901 32 1 0 -3.668157 -1.784365 1.806328 33 1 0 -4.162929 1.206166 -1.256689 34 1 0 0.495969 -2.369509 -0.986283 35 17 0 -0.718027 -3.876681 -0.615731 36 1 0 2.021217 0.659239 -2.069716 37 8 0 -5.347578 -0.611702 0.353261 38 6 0 -6.293393 0.054677 -0.504202 39 1 0 -7.256898 -0.372126 -0.251296 40 1 0 -6.294577 1.124889 -0.306895 41 1 0 -6.059126 -0.142046 -1.548657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389525 0.000000 3 C 2.404259 1.401853 0.000000 4 C 2.785828 2.429214 1.392951 0.000000 5 C 2.406155 2.791259 2.402350 1.389634 0.000000 6 C 1.391580 2.417539 2.779277 2.414145 1.390999 7 C 2.547893 1.506915 2.492793 3.787206 4.297058 8 O 2.792758 2.421053 3.707784 4.847074 5.027742 9 C 3.743115 3.430646 4.655574 5.803829 5.978553 10 C 3.830457 3.289087 4.228775 5.355720 5.692579 11 C 3.651090 2.604539 3.205911 4.499037 5.166193 12 C 4.028375 2.941433 2.965849 4.059657 4.901010 13 O 3.612142 2.339197 1.355260 2.417195 3.664870 14 H 1.080096 2.130338 3.378794 3.865877 3.389568 15 H 3.866545 3.401652 2.140369 1.080896 2.159079 16 H 3.388500 3.873110 3.380820 2.139121 1.081854 17 H 4.901656 4.327851 5.151545 6.283204 6.680014 18 H 3.425703 3.168021 4.086828 4.998504 5.155971 19 H 3.904768 3.969374 5.288466 6.287104 6.230609 20 H 4.569681 3.451713 3.956847 5.315076 6.090076 21 H 2.147442 3.394673 3.860412 3.393735 2.149298 22 H 4.713798 4.258232 5.401752 6.642855 6.927542 23 H 3.504702 2.634846 2.545581 3.371468 4.087170 24 C 5.369533 4.232480 3.979250 4.962181 5.960042 25 C 6.012900 4.994222 4.461777 5.106929 6.110320 26 C 6.391997 5.171341 5.012605 6.125192 7.181490 27 C 7.362686 6.306526 5.696712 6.289168 7.352078 28 H 5.592685 4.738972 4.124803 4.519915 5.415111 29 C 7.678965 6.449508 6.138165 7.142157 8.266899 30 H 6.315454 5.088996 5.145391 6.395156 7.401306 31 C 8.112555 6.945831 6.437287 7.220048 8.349860 32 H 8.008004 7.030910 6.314292 6.709617 7.734497 33 H 8.488063 7.230837 6.982327 8.051208 9.193161 34 H 4.352825 3.195782 1.967362 2.522147 3.892420 35 Cl 6.076223 5.058604 3.746935 3.738587 5.044248 36 H 3.270920 2.125807 2.717159 4.048819 4.739945 37 O 9.404525 8.237358 7.660577 8.368181 9.521708 38 C 10.380748 9.153903 8.651665 9.473124 10.663713 39 H 11.322316 10.110295 9.541497 10.281590 11.477219 40 H 10.452260 9.257898 8.914390 9.827422 10.958327 41 H 10.283142 8.991241 8.453294 9.319163 10.570946 6 7 8 9 10 6 C 0.000000 7 C 3.820417 0.000000 8 O 4.182282 1.425366 0.000000 9 C 5.096337 2.358083 1.430444 0.000000 10 C 5.045813 2.407048 2.353646 1.521125 0.000000 11 C 4.826622 1.569040 2.378472 2.367110 1.549583 12 C 4.893461 2.582519 3.663164 3.677246 2.473912 13 O 4.132561 2.705820 4.115168 4.936525 4.363654 14 H 2.152117 2.750126 2.415214 3.239246 3.653789 15 H 3.400760 4.633026 5.802462 6.734632 6.174816 16 H 2.148568 5.378748 6.082785 7.016834 6.706034 17 H 6.079820 3.373825 3.297245 2.192729 1.086928 18 H 4.472898 2.791844 2.791259 2.165490 1.089642 19 H 5.171219 3.192540 2.054680 1.089074 2.188769 20 H 5.786205 2.163228 2.804774 2.690484 2.156728 21 H 1.081138 4.692834 4.807352 5.640024 5.707915 22 H 6.092357 2.953445 2.073047 1.093676 2.167178 23 H 4.147570 2.834878 3.889994 4.018104 2.833169 24 C 6.138793 3.817726 4.905995 4.787084 3.504541 25 C 6.513048 4.933715 6.077332 5.990366 4.614676 26 C 7.301990 4.407231 5.371540 5.133254 4.015064 27 C 7.837886 6.165060 7.306979 7.151627 5.766838 28 H 5.897572 4.989998 6.131645 6.133342 4.764200 29 C 8.508830 5.752996 6.733139 6.454463 5.304866 30 H 7.372745 4.055416 4.856419 4.581295 3.702590 31 C 8.753915 6.520589 7.601001 7.362922 6.067256 32 H 8.331864 7.050615 8.212903 8.079094 6.661787 33 H 9.392567 6.384793 7.274017 6.945472 5.924109 34 H 4.634989 3.685796 5.097416 5.854849 5.139216 35 Cl 6.078389 5.611575 7.024595 7.668205 6.758520 36 H 4.436668 1.091596 2.054144 3.089788 3.279939 37 O 9.997230 7.827286 8.908638 8.645117 7.347799 38 C 11.082149 8.560052 9.568933 9.252340 8.062905 39 H 11.960657 9.581845 10.614950 10.298763 9.075415 40 H 11.247973 8.537408 9.418259 8.954333 7.787910 41 H 11.013079 8.350253 9.392022 9.191626 8.114753 11 12 13 14 15 11 C 0.000000 12 C 1.462229 0.000000 13 O 2.998822 2.570929 0.000000 14 H 3.840511 4.498448 4.467577 0.000000 15 H 5.189782 4.536742 2.670000 4.946530 0.000000 16 H 6.212431 5.844879 4.549014 4.287780 2.482308 17 H 2.200541 2.886329 5.114888 4.704240 7.031012 18 H 2.183676 2.627382 4.472792 3.276070 5.844820 19 H 3.328569 4.502715 5.768218 3.155853 7.280612 20 H 1.086779 2.119462 3.457707 4.700891 5.923208 21 H 5.703674 5.832438 5.213489 2.481950 4.296691 22 H 2.799428 4.195205 5.475545 4.220380 7.525354 23 H 2.161788 1.083003 2.558949 4.095065 3.879615 24 C 2.553626 1.380745 3.222082 5.877891 5.190542 25 C 3.814814 2.414579 3.776708 6.645305 5.111100 26 C 3.065383 2.470123 4.057145 6.797413 6.334075 27 C 4.975289 3.667125 4.864459 7.998225 6.145666 28 H 4.076643 2.619191 3.711955 6.293555 4.495804 29 C 4.428931 3.707457 5.082917 8.129234 7.195285 30 H 2.769090 2.730574 4.226218 6.598019 6.722212 31 C 5.232097 4.177938 5.431322 8.669848 7.118244 32 H 5.926074 4.549960 5.558932 8.696380 6.442512 33 H 5.084132 4.586385 5.874260 8.880113 8.113421 34 H 3.789955 3.036393 1.002556 5.286509 2.357220 35 Cl 5.467917 4.390087 2.969169 7.066625 3.022966 36 H 2.158829 3.094380 2.578198 3.548305 4.761673 37 O 6.542778 5.493991 6.618583 9.980820 8.166044 38 C 7.258240 6.413622 7.522748 10.896920 9.300416 39 H 8.286973 7.375268 8.417130 11.870176 10.035313 40 H 7.145033 6.433879 7.839576 10.869755 9.766656 41 H 7.159178 6.414457 7.235972 10.819237 9.125589 16 17 18 19 20 16 H 0.000000 17 H 7.671862 0.000000 18 H 6.099125 1.771933 0.000000 19 H 7.208834 2.739523 2.423625 0.000000 20 H 7.143717 2.436085 3.055908 3.756657 0.000000 21 H 2.478996 6.722632 5.046626 5.516300 6.676983 22 H 7.985178 2.428107 3.054371 1.776668 2.683595 23 H 4.967647 3.400104 2.555899 4.663686 3.059411 24 C 6.821159 3.546428 3.745404 5.652381 2.725111 25 C 6.805829 4.643188 4.585595 6.755874 4.134729 26 C 8.085532 3.806520 4.558595 6.089741 2.691728 27 C 7.985168 5.628714 5.814949 7.945491 5.097791 28 H 6.013870 4.943999 4.497283 6.791537 4.634170 29 C 9.103886 4.967804 5.801198 7.392612 4.016208 30 H 8.375704 3.472889 4.466084 5.589323 2.053528 31 C 9.067258 5.775361 6.346212 8.237445 5.056956 32 H 8.247570 6.539314 6.590567 8.821894 6.129130 33 H 10.058633 5.495498 6.544134 7.905625 4.477252 34 H 4.608501 5.808073 5.170527 6.676338 4.215343 35 Cl 5.436385 7.275809 6.701713 8.479855 5.824464 36 H 5.797220 4.113998 3.821207 3.999134 2.286820 37 O 10.181846 6.989232 7.620700 9.514172 6.317456 38 C 11.378683 7.609046 8.485515 10.161093 6.834214 39 H 12.137667 8.611866 9.448153 11.191758 7.898908 40 H 11.729273 7.208310 8.261950 9.826332 6.660736 41 H 11.308450 7.741822 8.624274 10.161768 6.639979 21 22 23 24 25 21 H 0.000000 22 H 6.660814 0.000000 23 H 5.055132 4.748831 0.000000 24 C 7.096906 5.110284 2.098517 0.000000 25 C 7.440793 6.424386 2.558132 1.428786 0.000000 26 C 8.274331 5.154539 3.414576 1.424201 2.446395 27 C 8.769122 7.469954 3.917118 2.429979 1.360954 28 H 6.773733 6.728702 2.291531 2.165361 1.080116 29 C 9.491547 6.412968 4.528468 2.429967 2.804439 30 H 8.329281 4.416273 3.797335 2.173177 3.429469 31 C 9.721605 7.476328 4.732170 2.798142 2.397397 32 H 9.225605 8.459346 4.612317 3.421319 2.137229 33 H 10.380402 6.740846 5.487970 3.406710 3.881896 34 H 5.701884 6.397066 2.916554 3.351684 3.546922 35 Cl 7.074040 8.197800 4.189895 4.175069 3.713222 36 H 5.350920 3.382397 3.516963 4.100706 5.265646 37 O 10.962999 8.712423 6.007110 4.115631 3.561922 38 C 12.069024 9.155709 7.078198 5.049363 4.790627 39 H 12.941633 10.221896 7.971570 5.998119 5.572194 40 H 12.206888 8.780254 7.166897 5.114671 5.036499 41 H 12.035656 9.040649 7.149235 5.100281 5.016228 26 27 28 29 30 26 C 0.000000 27 C 2.804312 0.000000 28 H 3.421718 2.120677 0.000000 29 C 1.365398 2.455187 3.884249 0.000000 30 H 1.079104 3.883413 4.320366 2.111204 0.000000 31 C 2.401413 1.412374 3.382730 1.414964 3.378363 32 H 3.883209 1.079693 2.473558 3.421144 4.962260 33 H 2.120532 3.432536 4.961716 1.077537 2.427260 34 H 4.228088 4.490495 3.410610 5.042994 4.600908 35 Cl 4.978047 4.173625 3.498171 5.326741 5.637965 36 H 4.456511 6.388259 5.442634 5.737175 3.996572 37 O 3.630364 2.313258 4.431919 2.412721 4.515650 38 C 4.200465 3.660897 5.745033 2.836361 4.845621 39 H 5.244250 4.326070 6.446158 3.887631 5.923688 40 H 4.135063 4.036825 6.031821 2.826821 4.649135 41 H 4.128850 4.022770 6.003157 2.825827 4.645647 31 32 33 34 35 31 C 0.000000 32 H 2.148853 0.000000 33 H 2.170881 4.309310 0.000000 34 H 5.158337 5.047872 5.879108 0.000000 35 Cl 4.966272 4.352864 6.173615 1.970447 0.000000 36 H 6.596800 7.305059 6.261295 3.559989 5.494733 37 O 1.319755 2.511374 2.701847 6.247504 5.747328 38 C 2.395667 3.951265 2.535949 7.225270 6.822956 39 H 3.239525 4.371190 3.615863 8.039695 7.427756 40 H 2.722994 4.452814 2.335088 7.667066 7.497266 41 H 2.717048 4.435073 2.344885 6.946016 6.583707 36 37 38 39 40 36 H 0.000000 37 O 7.860359 0.000000 38 C 8.482280 1.440094 0.000000 39 H 9.510720 2.017025 1.083728 0.000000 40 H 8.513331 2.085272 1.088248 1.780508 0.000000 41 H 8.136677 2.084267 1.088332 1.780658 1.789562 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3884504 0.1587018 0.1215709 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1900.0435309414 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1899.9522524024 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53945 LenP2D= 109327. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.98D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000419 -0.001042 -0.001356 Rot= 1.000000 0.000620 0.000008 -0.000092 Ang= 0.07 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 27000000. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 2986. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 2993 727. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 2986. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 2993 754. Error on total polarization charges = 0.01953 SCF Done: E(RB3LYP) = -1383.68730234 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.60109705D+02 **** Warning!!: The smallest alpha delta epsilon is 0.96133424D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53945 LenP2D= 109327. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 39 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 42 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 120 vectors produced by pass 0 Test12= 7.35D-14 1.00D-09 XBig12= 1.33D-01 1.80D-01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 7.35D-14 1.00D-09 XBig12= 2.96D-02 3.96D-02. 120 vectors produced by pass 2 Test12= 7.35D-14 1.00D-09 XBig12= 3.89D-04 2.02D-03. 120 vectors produced by pass 3 Test12= 7.35D-14 1.00D-09 XBig12= 2.23D-06 1.38D-04. 120 vectors produced by pass 4 Test12= 7.35D-14 1.00D-09 XBig12= 6.41D-09 7.37D-06. 119 vectors produced by pass 5 Test12= 7.35D-14 1.00D-09 XBig12= 1.92D-11 3.31D-07. 48 vectors produced by pass 6 Test12= 7.35D-14 1.00D-09 XBig12= 4.55D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 767 with 126 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41705 -19.20811 -19.14949 -19.14135 -10.29461 Alpha occ. eigenvalues -- -10.25731 -10.24700 -10.24195 -10.23706 -10.22787 Alpha occ. eigenvalues -- -10.22636 -10.22183 -10.22048 -10.21373 -10.21101 Alpha occ. eigenvalues -- -10.20498 -10.19578 -10.18276 -10.17855 -10.17756 Alpha occ. eigenvalues -- -10.17320 -10.17132 -9.34982 -7.10614 -7.10543 Alpha occ. eigenvalues -- -7.10538 -1.12072 -1.05846 -1.05320 -0.90593 Alpha occ. eigenvalues -- -0.86199 -0.85171 -0.80353 -0.79755 -0.78742 Alpha occ. eigenvalues -- -0.75433 -0.74403 -0.73012 -0.70906 -0.69068 Alpha occ. eigenvalues -- -0.65771 -0.63859 -0.62938 -0.61144 -0.60768 Alpha occ. eigenvalues -- -0.57817 -0.57078 -0.54638 -0.54572 -0.52837 Alpha occ. eigenvalues -- -0.51238 -0.50418 -0.49802 -0.48976 -0.47916 Alpha occ. eigenvalues -- -0.47594 -0.46735 -0.45414 -0.44432 -0.44363 Alpha occ. eigenvalues -- -0.43572 -0.43234 -0.42606 -0.42101 -0.41497 Alpha occ. eigenvalues -- -0.40254 -0.39546 -0.38784 -0.37856 -0.37377 Alpha occ. eigenvalues -- -0.36822 -0.36227 -0.35775 -0.34672 -0.34244 Alpha occ. eigenvalues -- -0.33898 -0.30242 -0.28258 -0.27564 -0.25910 Alpha occ. eigenvalues -- -0.25550 -0.25004 -0.24918 -0.23136 Alpha virt. eigenvalues -- -0.13523 -0.04360 -0.01885 -0.00786 -0.00306 Alpha virt. eigenvalues -- 0.03188 0.04143 0.04495 0.05041 0.05666 Alpha virt. eigenvalues -- 0.06513 0.07290 0.07567 0.08587 0.08713 Alpha virt. eigenvalues -- 0.09213 0.09624 0.09802 0.10445 0.10963 Alpha virt. eigenvalues -- 0.11312 0.11691 0.12178 0.12296 0.12981 Alpha virt. eigenvalues -- 0.13423 0.14062 0.14377 0.14732 0.15347 Alpha virt. eigenvalues -- 0.16332 0.16672 0.17243 0.17849 0.18312 Alpha virt. eigenvalues -- 0.18835 0.19551 0.19835 0.20037 0.20363 Alpha virt. eigenvalues -- 0.21204 0.21321 0.21510 0.21933 0.22725 Alpha virt. eigenvalues -- 0.22964 0.23189 0.23712 0.24388 0.24719 Alpha virt. eigenvalues -- 0.24995 0.25553 0.25850 0.27034 0.27198 Alpha virt. eigenvalues -- 0.27684 0.27994 0.28492 0.29123 0.29573 Alpha virt. eigenvalues -- 0.30329 0.30681 0.31059 0.32131 0.32210 Alpha virt. eigenvalues -- 0.32520 0.33474 0.33509 0.33691 0.34168 Alpha virt. eigenvalues -- 0.34683 0.35145 0.35285 0.35556 0.36211 Alpha virt. eigenvalues -- 0.36664 0.37070 0.37396 0.37664 0.38317 Alpha virt. eigenvalues -- 0.38547 0.38764 0.39273 0.39588 0.39718 Alpha virt. eigenvalues -- 0.40277 0.40609 0.41000 0.41198 0.41613 Alpha virt. eigenvalues -- 0.42303 0.42460 0.42827 0.42919 0.43384 Alpha virt. eigenvalues -- 0.43796 0.44152 0.44321 0.44665 0.45128 Alpha virt. eigenvalues -- 0.45536 0.45879 0.46374 0.46501 0.47045 Alpha virt. eigenvalues -- 0.47076 0.47673 0.48281 0.48394 0.48997 Alpha virt. eigenvalues -- 0.49428 0.49813 0.50040 0.50337 0.50970 Alpha virt. eigenvalues -- 0.51491 0.52089 0.52478 0.53317 0.53821 Alpha virt. eigenvalues -- 0.54100 0.55222 0.55631 0.57131 0.57937 Alpha virt. eigenvalues -- 0.58208 0.58914 0.59556 0.59846 0.60421 Alpha virt. eigenvalues -- 0.60651 0.61195 0.61563 0.62178 0.62597 Alpha virt. eigenvalues -- 0.63293 0.63943 0.64535 0.65270 0.66045 Alpha virt. eigenvalues -- 0.66523 0.66837 0.67148 0.67668 0.68026 Alpha virt. eigenvalues -- 0.68106 0.68741 0.69434 0.70655 0.71228 Alpha virt. eigenvalues -- 0.71859 0.72157 0.72580 0.73533 0.74204 Alpha virt. eigenvalues -- 0.74786 0.75054 0.76179 0.76387 0.76796 Alpha virt. eigenvalues -- 0.77570 0.78417 0.78783 0.79166 0.79932 Alpha virt. eigenvalues -- 0.80246 0.81118 0.81617 0.82098 0.83088 Alpha virt. eigenvalues -- 0.83557 0.84393 0.85030 0.85511 0.86372 Alpha virt. eigenvalues -- 0.86739 0.87817 0.88170 0.89080 0.89515 Alpha virt. eigenvalues -- 0.90405 0.90974 0.91532 0.91958 0.92343 Alpha virt. eigenvalues -- 0.92956 0.93454 0.94385 0.94500 0.94922 Alpha virt. eigenvalues -- 0.95453 0.96174 0.96431 0.97215 0.97607 Alpha virt. eigenvalues -- 0.98073 0.98617 0.99110 0.99783 1.00340 Alpha virt. eigenvalues -- 1.00572 1.01512 1.02016 1.02220 1.03758 Alpha virt. eigenvalues -- 1.03894 1.04519 1.04784 1.05198 1.06555 Alpha virt. eigenvalues -- 1.06835 1.07264 1.07792 1.08276 1.08844 Alpha virt. eigenvalues -- 1.09691 1.10462 1.11215 1.11797 1.13234 Alpha virt. eigenvalues -- 1.13760 1.14152 1.15163 1.15666 1.16182 Alpha virt. eigenvalues -- 1.17091 1.17576 1.18202 1.18763 1.19296 Alpha virt. eigenvalues -- 1.19662 1.20055 1.21255 1.21322 1.21892 Alpha virt. eigenvalues -- 1.22413 1.23757 1.24096 1.24565 1.25170 Alpha virt. eigenvalues -- 1.25859 1.26788 1.26910 1.28106 1.29382 Alpha virt. eigenvalues -- 1.29920 1.30111 1.30556 1.31562 1.31910 Alpha virt. eigenvalues -- 1.32137 1.32609 1.33053 1.34120 1.34234 Alpha virt. eigenvalues -- 1.35014 1.35588 1.35731 1.36641 1.37118 Alpha virt. eigenvalues -- 1.37559 1.38058 1.38782 1.38919 1.39185 Alpha virt. eigenvalues -- 1.39741 1.40367 1.41169 1.42025 1.42989 Alpha virt. eigenvalues -- 1.43363 1.43645 1.44465 1.45320 1.45501 Alpha virt. eigenvalues -- 1.46136 1.47379 1.47565 1.48132 1.49343 Alpha virt. eigenvalues -- 1.49540 1.50448 1.50537 1.51446 1.51991 Alpha virt. eigenvalues -- 1.52655 1.53058 1.53370 1.54096 1.54954 Alpha virt. eigenvalues -- 1.55463 1.56597 1.57364 1.57514 1.58444 Alpha virt. eigenvalues -- 1.59347 1.59400 1.59647 1.61703 1.62373 Alpha virt. eigenvalues -- 1.63388 1.64209 1.64442 1.65033 1.65612 Alpha virt. eigenvalues -- 1.66499 1.67057 1.67596 1.68283 1.68806 Alpha virt. eigenvalues -- 1.69945 1.72083 1.72926 1.73129 1.73375 Alpha virt. eigenvalues -- 1.74875 1.76246 1.76569 1.77847 1.78758 Alpha virt. eigenvalues -- 1.80027 1.81104 1.81570 1.82244 1.83468 Alpha virt. eigenvalues -- 1.83635 1.84384 1.85149 1.85572 1.86737 Alpha virt. eigenvalues -- 1.87514 1.88074 1.89020 1.89781 1.90256 Alpha virt. eigenvalues -- 1.90604 1.91395 1.92662 1.93728 1.94386 Alpha virt. eigenvalues -- 1.96338 1.96914 1.97468 1.97885 1.99606 Alpha virt. eigenvalues -- 2.00122 2.00515 2.02546 2.03223 2.04133 Alpha virt. eigenvalues -- 2.04182 2.04913 2.06471 2.07344 2.08275 Alpha virt. eigenvalues -- 2.09440 2.10926 2.11847 2.12037 2.13410 Alpha virt. eigenvalues -- 2.13948 2.14968 2.15798 2.16459 2.16828 Alpha virt. eigenvalues -- 2.17327 2.18112 2.18585 2.18760 2.19392 Alpha virt. eigenvalues -- 2.20863 2.21608 2.22132 2.23133 2.24119 Alpha virt. eigenvalues -- 2.25048 2.25939 2.26657 2.27677 2.28101 Alpha virt. eigenvalues -- 2.29050 2.30530 2.30890 2.31770 2.33208 Alpha virt. eigenvalues -- 2.33894 2.34095 2.35071 2.36759 2.37058 Alpha virt. eigenvalues -- 2.37501 2.38702 2.40440 2.41497 2.42044 Alpha virt. eigenvalues -- 2.43313 2.45305 2.46291 2.48275 2.49517 Alpha virt. eigenvalues -- 2.50083 2.50619 2.52415 2.53756 2.54389 Alpha virt. eigenvalues -- 2.55109 2.56859 2.57500 2.58316 2.59706 Alpha virt. eigenvalues -- 2.60667 2.61973 2.63225 2.64424 2.64815 Alpha virt. eigenvalues -- 2.65514 2.66370 2.66520 2.67580 2.68605 Alpha virt. eigenvalues -- 2.68734 2.70433 2.70682 2.71148 2.71977 Alpha virt. eigenvalues -- 2.72474 2.73543 2.74185 2.74277 2.74964 Alpha virt. eigenvalues -- 2.76106 2.76296 2.76449 2.76775 2.77976 Alpha virt. eigenvalues -- 2.78390 2.78763 2.80190 2.80321 2.81369 Alpha virt. eigenvalues -- 2.82284 2.82921 2.83502 2.84253 2.84666 Alpha virt. eigenvalues -- 2.85306 2.85611 2.86103 2.86299 2.86729 Alpha virt. eigenvalues -- 2.87838 2.88356 2.89600 2.90133 2.91080 Alpha virt. eigenvalues -- 2.91598 2.91950 2.92262 2.93013 2.93472 Alpha virt. eigenvalues -- 2.95388 2.95726 2.96331 2.96611 2.97524 Alpha virt. eigenvalues -- 2.97944 2.98508 2.98673 2.99675 3.00606 Alpha virt. eigenvalues -- 3.00973 3.01584 3.02071 3.02357 3.03136 Alpha virt. eigenvalues -- 3.03378 3.03577 3.03723 3.04725 3.05185 Alpha virt. eigenvalues -- 3.05884 3.06493 3.06982 3.07091 3.07644 Alpha virt. eigenvalues -- 3.07999 3.09546 3.09903 3.10215 3.11041 Alpha virt. eigenvalues -- 3.12330 3.12476 3.13293 3.13473 3.13930 Alpha virt. eigenvalues -- 3.14188 3.15226 3.15836 3.16195 3.16700 Alpha virt. eigenvalues -- 3.17406 3.17600 3.18014 3.19513 3.20630 Alpha virt. eigenvalues -- 3.20726 3.21068 3.21223 3.22427 3.22649 Alpha virt. eigenvalues -- 3.23617 3.24280 3.24898 3.25251 3.26686 Alpha virt. eigenvalues -- 3.26924 3.27473 3.27745 3.28299 3.28615 Alpha virt. eigenvalues -- 3.29217 3.29992 3.30140 3.31045 3.31328 Alpha virt. eigenvalues -- 3.32418 3.33803 3.33857 3.34477 3.35133 Alpha virt. eigenvalues -- 3.35634 3.36227 3.37117 3.37258 3.38337 Alpha virt. eigenvalues -- 3.38740 3.39623 3.40116 3.40551 3.41577 Alpha virt. eigenvalues -- 3.42473 3.42934 3.44327 3.44551 3.44854 Alpha virt. eigenvalues -- 3.45101 3.45506 3.45879 3.46416 3.47367 Alpha virt. eigenvalues -- 3.48430 3.49035 3.49798 3.50154 3.50277 Alpha virt. eigenvalues -- 3.50972 3.51526 3.51889 3.52676 3.52730 Alpha virt. eigenvalues -- 3.54069 3.54832 3.55114 3.56083 3.56908 Alpha virt. eigenvalues -- 3.58405 3.59003 3.59349 3.59662 3.60750 Alpha virt. eigenvalues -- 3.61473 3.61931 3.62619 3.63305 3.64756 Alpha virt. eigenvalues -- 3.65180 3.65759 3.67033 3.67527 3.68017 Alpha virt. eigenvalues -- 3.69168 3.69324 3.70481 3.70962 3.71690 Alpha virt. eigenvalues -- 3.72155 3.73173 3.73670 3.74533 3.75696 Alpha virt. eigenvalues -- 3.76088 3.76715 3.77451 3.77552 3.78395 Alpha virt. eigenvalues -- 3.79189 3.79821 3.80180 3.80630 3.81081 Alpha virt. eigenvalues -- 3.81552 3.82523 3.83114 3.84394 3.85277 Alpha virt. eigenvalues -- 3.85723 3.86077 3.86365 3.87243 3.87407 Alpha virt. eigenvalues -- 3.87725 3.88469 3.88699 3.89476 3.90588 Alpha virt. eigenvalues -- 3.91408 3.91534 3.91891 3.93040 3.94452 Alpha virt. eigenvalues -- 3.94937 3.96282 3.96629 3.97430 3.97662 Alpha virt. eigenvalues -- 3.98370 3.99093 4.00005 4.01282 4.02252 Alpha virt. eigenvalues -- 4.02800 4.03074 4.04131 4.05110 4.05428 Alpha virt. eigenvalues -- 4.06480 4.06790 4.07510 4.08807 4.09347 Alpha virt. eigenvalues -- 4.09518 4.09994 4.10716 4.11798 4.12303 Alpha virt. eigenvalues -- 4.12777 4.13721 4.14431 4.15238 4.16054 Alpha virt. eigenvalues -- 4.17024 4.17537 4.18745 4.19729 4.20013 Alpha virt. eigenvalues -- 4.20582 4.20765 4.21410 4.22377 4.22972 Alpha virt. eigenvalues -- 4.23048 4.23837 4.24667 4.24936 4.25237 Alpha virt. eigenvalues -- 4.25976 4.27388 4.27479 4.28058 4.28563 Alpha virt. eigenvalues -- 4.29401 4.29869 4.30856 4.31989 4.32782 Alpha virt. eigenvalues -- 4.33413 4.33807 4.34738 4.35616 4.37449 Alpha virt. eigenvalues -- 4.38112 4.38375 4.38700 4.40349 4.41649 Alpha virt. eigenvalues -- 4.43695 4.43806 4.44383 4.45344 4.47359 Alpha virt. eigenvalues -- 4.48440 4.49090 4.49508 4.50615 4.51804 Alpha virt. eigenvalues -- 4.52130 4.52450 4.53025 4.53730 4.55070 Alpha virt. eigenvalues -- 4.56105 4.57680 4.59519 4.60817 4.61187 Alpha virt. eigenvalues -- 4.61691 4.63998 4.64489 4.65509 4.66306 Alpha virt. eigenvalues -- 4.67984 4.68555 4.68703 4.70304 4.70782 Alpha virt. eigenvalues -- 4.70979 4.71560 4.72489 4.72899 4.73476 Alpha virt. eigenvalues -- 4.74618 4.75980 4.76607 4.77375 4.79529 Alpha virt. eigenvalues -- 4.80420 4.80945 4.81498 4.82897 4.85950 Alpha virt. eigenvalues -- 4.86597 4.88804 4.89648 4.90150 4.90903 Alpha virt. eigenvalues -- 4.91493 4.93395 4.93943 4.95508 4.95852 Alpha virt. eigenvalues -- 4.96698 4.97377 4.98047 4.99657 5.00073 Alpha virt. eigenvalues -- 5.01951 5.02203 5.03214 5.04379 5.05377 Alpha virt. eigenvalues -- 5.07626 5.10353 5.11629 5.11878 5.12959 Alpha virt. eigenvalues -- 5.14188 5.14673 5.16908 5.17101 5.18420 Alpha virt. eigenvalues -- 5.19333 5.20075 5.22034 5.23055 5.24849 Alpha virt. eigenvalues -- 5.25666 5.26389 5.26960 5.29476 5.30109 Alpha virt. eigenvalues -- 5.30208 5.31721 5.32135 5.33845 5.34303 Alpha virt. eigenvalues -- 5.35184 5.36438 5.37676 5.38409 5.40326 Alpha virt. eigenvalues -- 5.42281 5.42838 5.44700 5.45443 5.47946 Alpha virt. eigenvalues -- 5.50480 5.51853 5.52383 5.53242 5.54545 Alpha virt. eigenvalues -- 5.54840 5.55794 5.57923 5.58994 5.60618 Alpha virt. eigenvalues -- 5.61112 5.63968 5.64419 5.66526 5.68588 Alpha virt. eigenvalues -- 5.69412 5.70747 5.73261 5.75389 5.76423 Alpha virt. eigenvalues -- 5.79225 5.81767 5.84533 5.87268 5.89122 Alpha virt. eigenvalues -- 5.93578 5.94562 5.98493 6.01059 6.05892 Alpha virt. eigenvalues -- 6.06181 6.09535 6.10370 6.20592 6.21854 Alpha virt. eigenvalues -- 6.25481 6.31570 6.32844 6.41966 6.43286 Alpha virt. eigenvalues -- 6.49520 6.58399 6.66469 6.68469 6.78667 Alpha virt. eigenvalues -- 6.81959 6.84473 6.86037 6.89357 6.90603 Alpha virt. eigenvalues -- 6.91195 6.92922 7.14346 7.16538 7.26907 Alpha virt. eigenvalues -- 7.28447 7.41604 7.47111 7.49045 7.57506 Alpha virt. eigenvalues -- 8.13115 8.13208 8.16930 8.19490 8.27233 Alpha virt. eigenvalues -- 10.78269 10.82047 10.97038 22.65329 22.80071 Alpha virt. eigenvalues -- 23.01004 23.06108 23.11571 23.13715 23.14861 Alpha virt. eigenvalues -- 23.20347 23.22432 23.25731 23.27899 23.31442 Alpha virt. eigenvalues -- 23.35275 23.41224 23.49559 23.55494 24.02240 Alpha virt. eigenvalues -- 24.05864 24.82241 44.24618 44.31303 44.42922 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.335928 0.022835 0.261885 -0.273141 0.143710 0.302160 2 C 0.022835 6.436792 -0.458290 0.346777 -0.294620 0.157924 3 C 0.261885 -0.458290 5.892743 -0.028454 0.302477 -0.280490 4 C -0.273141 0.346777 -0.028454 5.507921 0.119694 0.171998 5 C 0.143710 -0.294620 0.302477 0.119694 5.264150 0.276947 6 C 0.302160 0.157924 -0.280490 0.171998 0.276947 5.161341 7 C -0.065580 0.253866 -0.055807 0.003934 -0.003322 0.005099 8 O 0.035285 -0.135461 0.006474 -0.000522 0.000495 0.001449 9 C -0.008079 0.022725 0.000613 0.000242 -0.000164 0.000084 10 C 0.002676 -0.024638 0.004694 -0.000677 0.000380 -0.000691 11 C 0.036999 -0.012268 -0.069763 0.005428 -0.002286 0.002796 12 C -0.010982 -0.015219 -0.008111 -0.000746 0.001090 -0.001134 13 O 0.005098 -0.163748 0.373183 -0.078470 0.011953 -0.001919 14 H 0.437383 -0.066898 0.018032 -0.007639 0.013631 -0.036610 15 H -0.013495 0.045177 -0.114025 0.455759 -0.078449 0.025028 16 H 0.009454 -0.004501 0.011971 -0.037397 0.427196 -0.037816 17 H -0.000188 0.000459 -0.000005 -0.000012 0.000002 0.000001 18 H 0.002288 -0.002189 0.001598 -0.000103 -0.000025 0.000351 19 H -0.001852 0.006516 -0.000270 0.000033 -0.000030 -0.000226 20 H -0.000725 0.009289 -0.000892 0.000096 -0.000010 0.000024 21 H -0.044650 0.012433 -0.004869 0.012197 -0.040081 0.434452 22 H 0.000960 -0.003274 0.000386 -0.000021 0.000006 0.000023 23 H -0.002652 0.012061 -0.007147 0.005052 -0.000974 0.000906 24 C 0.002332 -0.035440 0.026237 -0.003769 0.001335 -0.000855 25 C -0.000098 0.001777 -0.001883 0.000278 -0.000083 0.000062 26 C -0.000093 -0.001208 0.002672 0.000278 -0.000018 0.000000 27 C 0.000050 -0.001012 0.000450 -0.000351 0.000082 -0.000021 28 H -0.000123 -0.000043 0.000087 0.001549 -0.000195 0.000049 29 C 0.000014 -0.000176 -0.000080 -0.000050 0.000004 -0.000002 30 H 0.000007 -0.000193 0.000172 0.000007 -0.000000 0.000000 31 C -0.000004 0.000083 0.000048 0.000034 -0.000004 0.000001 32 H 0.000000 -0.000004 0.000001 -0.000004 0.000001 -0.000000 33 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 34 H 0.001243 0.008693 -0.027659 -0.014074 0.004254 -0.000868 35 Cl -0.000529 0.000953 -0.005680 -0.006043 -0.005747 0.000617 36 H 0.004631 -0.073266 0.003893 0.000455 -0.000417 0.000631 37 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 40 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.065580 0.035285 -0.008079 0.002676 0.036999 -0.010982 2 C 0.253866 -0.135461 0.022725 -0.024638 -0.012268 -0.015219 3 C -0.055807 0.006474 0.000613 0.004694 -0.069763 -0.008111 4 C 0.003934 -0.000522 0.000242 -0.000677 0.005428 -0.000746 5 C -0.003322 0.000495 -0.000164 0.000380 -0.002286 0.001090 6 C 0.005099 0.001449 0.000084 -0.000691 0.002796 -0.001134 7 C 4.798900 0.329158 -0.041545 -0.013011 0.270813 -0.041717 8 O 0.329158 8.044874 0.283948 -0.064551 -0.080211 0.017035 9 C -0.041545 0.283948 4.719897 0.286865 -0.070541 0.006112 10 C -0.013011 -0.064551 0.286865 4.989499 0.290910 -0.026354 11 C 0.270813 -0.080211 -0.070541 0.290910 5.142306 0.119543 12 C -0.041717 0.017035 0.006112 -0.026354 0.119543 5.533620 13 O 0.004945 -0.000157 0.000234 0.001377 0.022506 -0.016107 14 H -0.011359 0.026100 -0.002816 0.000380 0.003049 -0.000127 15 H -0.000986 0.000009 -0.000001 -0.000022 0.000645 0.000663 16 H 0.000213 0.000001 0.000000 0.000002 -0.000023 -0.000003 17 H 0.007477 0.004624 -0.020572 0.408880 -0.026909 0.000031 18 H -0.011384 0.005537 -0.030893 0.418532 -0.033142 0.004164 19 H 0.014238 -0.044479 0.410644 -0.020759 -0.000766 -0.000667 20 H -0.022509 0.004693 0.001805 -0.036351 0.443685 -0.037217 21 H -0.000361 -0.000129 0.000018 -0.000020 0.000004 0.000002 22 H -0.025798 -0.037037 0.415685 -0.044067 0.016746 0.001431 23 H -0.009539 0.000206 0.000161 -0.005452 -0.032593 0.410637 24 C 0.020823 -0.000911 0.001437 0.005445 -0.028224 0.116622 25 C -0.000994 0.000053 -0.000025 0.001576 0.011047 -0.006334 26 C -0.002320 0.000058 -0.000154 -0.001951 -0.024930 -0.090755 27 C 0.000230 -0.000000 -0.000001 0.000083 -0.003316 -0.035470 28 H 0.000158 0.000002 0.000011 0.000089 0.000743 -0.007253 29 C -0.000122 -0.000001 -0.000052 0.000396 -0.002130 0.015629 30 H -0.000800 -0.000050 0.000043 -0.000319 -0.000567 -0.002196 31 C -0.000032 0.000000 -0.000002 0.000085 -0.000254 -0.001278 32 H -0.000000 -0.000000 0.000000 -0.000003 0.000017 -0.000612 33 H 0.000003 0.000000 0.000001 -0.000008 0.000139 -0.000670 34 H -0.004731 -0.000004 -0.000022 0.000021 -0.000997 0.003384 35 Cl 0.000979 -0.000000 0.000002 0.000002 0.000170 -0.014644 36 H 0.384708 -0.025269 0.001461 0.007530 -0.007418 -0.000405 37 O 0.000000 0.000000 -0.000000 -0.000000 -0.000004 0.000080 38 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000077 39 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000001 40 H -0.000000 0.000000 -0.000000 0.000000 -0.000001 0.000007 41 H 0.000000 -0.000000 0.000000 -0.000000 0.000001 -0.000007 13 14 15 16 17 18 1 C 0.005098 0.437383 -0.013495 0.009454 -0.000188 0.002288 2 C -0.163748 -0.066898 0.045177 -0.004501 0.000459 -0.002189 3 C 0.373183 0.018032 -0.114025 0.011971 -0.000005 0.001598 4 C -0.078470 -0.007639 0.455759 -0.037397 -0.000012 -0.000103 5 C 0.011953 0.013631 -0.078449 0.427196 0.000002 -0.000025 6 C -0.001919 -0.036610 0.025028 -0.037816 0.000001 0.000351 7 C 0.004945 -0.011359 -0.000986 0.000213 0.007477 -0.011384 8 O -0.000157 0.026100 0.000009 0.000001 0.004624 0.005537 9 C 0.000234 -0.002816 -0.000001 0.000000 -0.020572 -0.030893 10 C 0.001377 0.000380 -0.000022 0.000002 0.408880 0.418532 11 C 0.022506 0.003049 0.000645 -0.000023 -0.026909 -0.033142 12 C -0.016107 -0.000127 0.000663 -0.000003 0.000031 0.004164 13 O 7.964380 -0.000128 -0.004502 -0.000185 -0.000009 -0.000061 14 H -0.000128 0.483002 -0.000071 -0.000246 -0.000028 0.000773 15 H -0.004502 -0.000071 0.544301 -0.008106 -0.000000 0.000004 16 H -0.000185 -0.000246 -0.008106 0.495109 -0.000000 -0.000000 17 H -0.000009 -0.000028 -0.000000 -0.000000 0.542915 -0.019164 18 H -0.000061 0.000773 0.000004 -0.000000 -0.019164 0.559302 19 H 0.000007 -0.002743 0.000000 -0.000000 0.002365 -0.012898 20 H -0.001079 -0.000103 0.000000 -0.000000 -0.005146 0.004481 21 H 0.000012 -0.004025 0.000009 -0.003896 0.000000 -0.000009 22 H -0.000013 0.000759 0.000000 0.000000 -0.005765 0.008102 23 H -0.015299 -0.000088 0.000151 0.000001 0.000212 0.001102 24 C 0.012579 0.000086 -0.001570 0.000017 -0.000016 -0.001216 25 C 0.004592 -0.000001 0.000535 -0.000002 0.000224 0.000188 26 C -0.001870 0.000003 0.000005 0.000000 0.000310 0.000577 27 C 0.000485 0.000000 -0.000225 0.000000 -0.000008 -0.000050 28 H -0.000563 0.000000 0.000160 -0.000002 0.000001 0.000021 29 C -0.000096 0.000000 -0.000008 0.000000 -0.000123 0.000047 30 H -0.000016 0.000001 0.000000 0.000000 0.000151 0.000060 31 C 0.000099 -0.000000 0.000017 -0.000000 -0.000010 0.000013 32 H -0.000001 0.000000 -0.000004 0.000000 0.000000 -0.000001 33 H -0.000001 -0.000000 -0.000000 0.000000 0.000002 -0.000000 34 H 0.318556 0.000041 -0.000188 -0.000010 -0.000000 0.000003 35 Cl -0.053778 -0.000002 0.040911 -0.000179 0.000000 -0.000001 36 H 0.007601 0.001218 0.000081 0.000001 -0.000388 0.000419 37 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 38 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C -0.001852 -0.000725 -0.044650 0.000960 -0.002652 0.002332 2 C 0.006516 0.009289 0.012433 -0.003274 0.012061 -0.035440 3 C -0.000270 -0.000892 -0.004869 0.000386 -0.007147 0.026237 4 C 0.000033 0.000096 0.012197 -0.000021 0.005052 -0.003769 5 C -0.000030 -0.000010 -0.040081 0.000006 -0.000974 0.001335 6 C -0.000226 0.000024 0.434452 0.000023 0.000906 -0.000855 7 C 0.014238 -0.022509 -0.000361 -0.025798 -0.009539 0.020823 8 O -0.044479 0.004693 -0.000129 -0.037037 0.000206 -0.000911 9 C 0.410644 0.001805 0.000018 0.415685 0.000161 0.001437 10 C -0.020759 -0.036351 -0.000020 -0.044067 -0.005452 0.005445 11 C -0.000766 0.443685 0.000004 0.016746 -0.032593 -0.028224 12 C -0.000667 -0.037217 0.000002 0.001431 0.410637 0.116622 13 O 0.000007 -0.001079 0.000012 -0.000013 -0.015299 0.012579 14 H -0.002743 -0.000103 -0.004025 0.000759 -0.000088 0.000086 15 H 0.000000 0.000000 0.000009 0.000000 0.000151 -0.001570 16 H -0.000000 -0.000000 -0.003896 0.000000 0.000001 0.000017 17 H 0.002365 -0.005146 0.000000 -0.005765 0.000212 -0.000016 18 H -0.012898 0.004481 -0.000009 0.008102 0.001102 -0.001216 19 H 0.605343 0.000332 0.000009 -0.051758 -0.000043 0.000013 20 H 0.000332 0.569842 -0.000000 -0.000379 0.002356 -0.005141 21 H 0.000009 -0.000000 0.494011 -0.000001 -0.000000 -0.000005 22 H -0.051758 -0.000379 -0.000001 0.628642 0.000044 -0.000307 23 H -0.000043 0.002356 -0.000000 0.000044 0.478416 -0.018362 24 C 0.000013 -0.005141 -0.000005 -0.000307 -0.018362 5.433762 25 C -0.000006 0.000841 0.000000 0.000021 -0.008791 0.165604 26 C -0.000028 -0.004129 -0.000000 0.000171 0.012008 0.315843 27 C 0.000000 -0.000174 -0.000000 -0.000002 -0.000550 0.104241 28 H -0.000000 0.000020 0.000000 0.000000 0.002846 -0.046075 29 C -0.000002 0.000828 -0.000000 0.000034 -0.001043 0.032211 30 H -0.000021 0.001271 -0.000000 0.000225 0.000166 -0.017118 31 C -0.000000 -0.000047 0.000000 0.000002 0.000346 -0.124259 32 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000061 0.013626 33 H 0.000000 0.000028 -0.000000 -0.000001 0.000002 0.007411 34 H -0.000000 -0.000159 -0.000008 0.000001 -0.000187 0.000528 35 Cl 0.000000 -0.000002 0.000002 -0.000000 -0.000826 0.024068 36 H -0.001382 -0.009716 0.000013 0.002987 0.000574 -0.000188 37 O -0.000000 -0.000000 0.000000 0.000000 0.000001 -0.002001 38 C -0.000000 0.000001 0.000000 0.000000 0.000000 0.000768 39 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000076 40 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000372 41 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000143 25 26 27 28 29 30 1 C -0.000098 -0.000093 0.000050 -0.000123 0.000014 0.000007 2 C 0.001777 -0.001208 -0.001012 -0.000043 -0.000176 -0.000193 3 C -0.001883 0.002672 0.000450 0.000087 -0.000080 0.000172 4 C 0.000278 0.000278 -0.000351 0.001549 -0.000050 0.000007 5 C -0.000083 -0.000018 0.000082 -0.000195 0.000004 -0.000000 6 C 0.000062 0.000000 -0.000021 0.000049 -0.000002 0.000000 7 C -0.000994 -0.002320 0.000230 0.000158 -0.000122 -0.000800 8 O 0.000053 0.000058 -0.000000 0.000002 -0.000001 -0.000050 9 C -0.000025 -0.000154 -0.000001 0.000011 -0.000052 0.000043 10 C 0.001576 -0.001951 0.000083 0.000089 0.000396 -0.000319 11 C 0.011047 -0.024930 -0.003316 0.000743 -0.002130 -0.000567 12 C -0.006334 -0.090755 -0.035470 -0.007253 0.015629 -0.002196 13 O 0.004592 -0.001870 0.000485 -0.000563 -0.000096 -0.000016 14 H -0.000001 0.000003 0.000000 0.000000 0.000000 0.000001 15 H 0.000535 0.000005 -0.000225 0.000160 -0.000008 0.000000 16 H -0.000002 0.000000 0.000000 -0.000002 0.000000 0.000000 17 H 0.000224 0.000310 -0.000008 0.000001 -0.000123 0.000151 18 H 0.000188 0.000577 -0.000050 0.000021 0.000047 0.000060 19 H -0.000006 -0.000028 0.000000 -0.000000 -0.000002 -0.000021 20 H 0.000841 -0.004129 -0.000174 0.000020 0.000828 0.001271 21 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000021 0.000171 -0.000002 0.000000 0.000034 0.000225 23 H -0.008791 0.012008 -0.000550 0.002846 -0.001043 0.000166 24 C 0.165604 0.315843 0.104241 -0.046075 0.032211 -0.017118 25 C 5.267729 0.012070 0.260530 0.427949 -0.094280 0.002114 26 C 0.012070 5.250985 -0.099249 0.010142 0.256695 0.403475 27 C 0.260530 -0.099249 5.226383 -0.037280 0.088771 0.001601 28 H 0.427949 0.010142 -0.037280 0.491375 -0.004518 -0.000218 29 C -0.094280 0.256695 0.088771 -0.004518 5.306193 -0.008167 30 H 0.002114 0.403475 0.001601 -0.000218 -0.008167 0.460577 31 C 0.088680 0.129197 0.255144 0.015258 0.191350 0.000886 32 H -0.033857 -0.006095 0.439556 -0.007123 0.016265 0.000055 33 H -0.000033 -0.022823 0.003258 0.000020 0.430871 -0.002597 34 H -0.001020 0.000150 0.001098 -0.001052 0.000044 0.000049 35 Cl -0.040571 0.001046 0.028791 0.013521 0.000991 0.000023 36 H 0.000037 0.001144 -0.000023 0.000002 0.000035 0.000335 37 O 0.001643 0.013210 -0.049853 -0.000136 -0.081266 -0.000068 38 C -0.000277 -0.005779 0.001823 0.000023 -0.007368 -0.000078 39 H 0.000109 0.000500 -0.001087 0.000000 -0.000902 0.000002 40 H -0.000391 -0.002465 0.002604 -0.000002 0.004369 -0.000027 41 H -0.000077 -0.001455 0.001416 -0.000001 0.003612 0.000001 31 32 33 34 35 36 1 C -0.000004 0.000000 0.000000 0.001243 -0.000529 0.004631 2 C 0.000083 -0.000004 0.000000 0.008693 0.000953 -0.073266 3 C 0.000048 0.000001 -0.000002 -0.027659 -0.005680 0.003893 4 C 0.000034 -0.000004 -0.000000 -0.014074 -0.006043 0.000455 5 C -0.000004 0.000001 0.000000 0.004254 -0.005747 -0.000417 6 C 0.000001 -0.000000 -0.000000 -0.000868 0.000617 0.000631 7 C -0.000032 -0.000000 0.000003 -0.004731 0.000979 0.384708 8 O 0.000000 -0.000000 0.000000 -0.000004 -0.000000 -0.025269 9 C -0.000002 0.000000 0.000001 -0.000022 0.000002 0.001461 10 C 0.000085 -0.000003 -0.000008 0.000021 0.000002 0.007530 11 C -0.000254 0.000017 0.000139 -0.000997 0.000170 -0.007418 12 C -0.001278 -0.000612 -0.000670 0.003384 -0.014644 -0.000405 13 O 0.000099 -0.000001 -0.000001 0.318556 -0.053778 0.007601 14 H -0.000000 0.000000 -0.000000 0.000041 -0.000002 0.001218 15 H 0.000017 -0.000004 -0.000000 -0.000188 0.040911 0.000081 16 H -0.000000 0.000000 0.000000 -0.000010 -0.000179 0.000001 17 H -0.000010 0.000000 0.000002 -0.000000 0.000000 -0.000388 18 H 0.000013 -0.000001 -0.000000 0.000003 -0.000001 0.000419 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.001382 20 H -0.000047 -0.000000 0.000028 -0.000159 -0.000002 -0.009716 21 H 0.000000 -0.000000 -0.000000 -0.000008 0.000002 0.000013 22 H 0.000002 -0.000000 -0.000001 0.000001 -0.000000 0.002987 23 H 0.000346 -0.000061 0.000002 -0.000187 -0.000826 0.000574 24 C -0.124259 0.013626 0.007411 0.000528 0.024068 -0.000188 25 C 0.088680 -0.033857 -0.000033 -0.001020 -0.040571 0.000037 26 C 0.129197 -0.006095 -0.022823 0.000150 0.001046 0.001144 27 C 0.255144 0.439556 0.003258 0.001098 0.028791 -0.000023 28 H 0.015258 -0.007123 0.000020 -0.001052 0.013521 0.000002 29 C 0.191350 0.016265 0.430871 0.000044 0.000991 0.000035 30 H 0.000886 0.000055 -0.002597 0.000049 0.000023 0.000335 31 C 4.906942 -0.069856 -0.037394 -0.000279 -0.005784 0.000011 32 H -0.069856 0.484084 -0.000013 0.000022 0.000891 0.000000 33 H -0.037394 -0.000013 0.469251 0.000000 0.000010 -0.000002 34 H -0.000279 0.000022 0.000000 0.393021 0.088292 0.000235 35 Cl -0.005784 0.000891 0.000010 0.088292 17.757070 0.000018 36 H 0.000011 0.000000 -0.000002 0.000235 0.000018 0.586203 37 O 0.405181 0.010447 -0.007639 -0.000000 -0.000006 0.000000 38 C -0.055383 -0.000444 0.003521 -0.000000 -0.000010 0.000000 39 H 0.003135 -0.000213 -0.000494 -0.000000 0.000000 0.000000 40 H -0.008235 0.000160 0.001463 0.000000 0.000000 0.000000 41 H -0.007320 0.000124 0.001004 -0.000000 -0.000000 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 0.000000 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 8 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 9 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 C -0.000000 0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000000 -0.000000 -0.000001 0.000001 12 C 0.000080 0.000077 -0.000001 0.000007 -0.000007 13 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 0.000000 0.000000 -0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 0.000000 0.000000 17 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 -0.000000 -0.000000 0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.002001 0.000768 -0.000076 0.000372 0.000143 25 C 0.001643 -0.000277 0.000109 -0.000391 -0.000077 26 C 0.013210 -0.005779 0.000500 -0.002465 -0.001455 27 C -0.049853 0.001823 -0.001087 0.002604 0.001416 28 H -0.000136 0.000023 0.000000 -0.000002 -0.000001 29 C -0.081266 -0.007368 -0.000902 0.004369 0.003612 30 H -0.000068 -0.000078 0.000002 -0.000027 0.000001 31 C 0.405181 -0.055383 0.003135 -0.008235 -0.007320 32 H 0.010447 -0.000444 -0.000213 0.000160 0.000124 33 H -0.007639 0.003521 -0.000494 0.001463 0.001004 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000006 -0.000010 0.000000 0.000000 -0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.809190 0.230006 -0.027139 -0.036310 -0.036080 38 C 0.230006 4.764328 0.404156 0.409045 0.409907 39 H -0.027139 0.404156 0.516683 -0.018777 -0.018469 40 H -0.036310 0.409045 -0.018777 0.539359 -0.031563 41 H -0.036080 0.409907 -0.018469 -0.031563 0.537108 Mulliken charges: 1 1 C -0.182747 2 C -0.045913 3 C 0.155812 4 C -0.180258 5 C -0.140981 6 C -0.181311 7 C 0.216374 8 O -0.371218 9 C 0.022877 10 C -0.180549 11 C 0.028795 12 C 0.087884 13 O -0.389602 14 H 0.148426 15 H 0.108195 16 H 0.148401 17 H 0.110686 18 H 0.103575 19 H 0.098430 20 H 0.084187 21 H 0.144889 22 H 0.092196 23 H 0.176363 24 C 0.000029 25 C -0.058934 26 C -0.145217 27 C -0.187922 28 H 0.140560 29 C -0.147975 30 H 0.161216 31 C 0.313630 32 H 0.153041 33 H 0.154693 34 H 0.231624 35 Cl -0.824557 36 H 0.114252 37 O -0.229255 38 C -0.154318 39 H 0.142574 40 H 0.140391 41 H 0.141657 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034320 2 C -0.045913 3 C 0.155812 4 C -0.072063 5 C 0.007420 6 C -0.036422 7 C 0.330626 8 O -0.371218 9 C 0.213503 10 C 0.033712 11 C 0.112981 12 C 0.264247 13 O -0.157978 24 C 0.000029 25 C 0.081626 26 C 0.015999 27 C -0.034880 29 C 0.006718 31 C 0.313630 35 Cl -0.824557 37 O -0.229255 38 C 0.270304 APT charges: 1 1 C -0.777382 2 C -0.117566 3 C -0.299843 4 C -0.454118 5 C -0.702862 6 C -0.762632 7 C -0.282114 8 O -0.193946 9 C -1.021092 10 C -0.570652 11 C -0.339449 12 C 0.034204 13 O -0.512169 14 H 0.630873 15 H 0.439230 16 H 1.034992 17 H 0.387136 18 H 0.271366 19 H 0.731724 20 H 0.313841 21 H 1.090048 22 H 0.488846 23 H 0.324605 24 C -0.356150 25 C -0.554417 26 C -0.626226 27 C -0.525926 28 H 0.281073 29 C -0.426623 30 H 0.355267 31 C -0.033878 32 H 0.790329 33 H 0.818106 34 H 0.273163 35 Cl -0.728123 36 H 0.377870 37 O 0.317983 38 C -1.365540 39 H 1.201630 40 H 0.312868 41 H 0.175552 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.146509 2 C -0.117566 3 C -0.299843 4 C -0.014887 5 C 0.332130 6 C 0.327416 7 C 0.095756 8 O -0.193946 9 C 0.199478 10 C 0.087849 11 C -0.025609 12 C 0.358809 13 O -0.239006 24 C -0.356150 25 C -0.273344 26 C -0.270959 27 C 0.264403 29 C 0.391483 31 C -0.033878 35 Cl -0.728123 37 O 0.317983 38 C 0.324511 Electronic spatial extent (au): = 8784.2542 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.3546 Y= 16.8824 Z= 3.5410 Tot= 19.1665 Quadrupole moment (field-independent basis, Debye-Ang): XX= -91.5859 YY= -178.0612 ZZ= -136.4568 XY= -14.2703 XZ= 12.8015 YZ= -13.2169 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 43.7820 YY= -42.6932 ZZ= -1.0888 XY= -14.2703 XZ= 12.8015 YZ= -13.2169 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -370.8271 YYY= 421.6686 ZZZ= 29.9563 XYY= 42.7284 XXY= 85.8382 XXZ= 2.0115 XZZ= -27.0254 YZZ= 69.3083 YYZ= 55.5734 XYZ= 20.3877 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5938.3419 YYYY= -4034.8908 ZZZZ= -604.4440 XXXY= -170.8957 XXXZ= 412.2973 YYYX= -189.2026 YYYZ= -132.2841 ZZZX= -30.4549 ZZZY= 5.2306 XXYY= -1848.1524 XXZZ= -1397.4060 YYZZ= -673.6078 XXYZ= -33.2068 YYXZ= 9.5705 ZZXY= -6.3434 N-N= 1.899952252402D+03 E-N=-7.045364511507D+03 KE= 1.378343376599D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 591.898 32.480 366.975 28.234 -34.012 284.591 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53945 LenP2D= 109327. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012200 0.000021746 -0.000020770 2 6 -0.000009448 -0.000003802 -0.000019057 3 6 0.000005191 -0.000006602 0.000009717 4 6 0.000017320 0.000016775 0.000026240 5 6 0.000013874 0.000042685 0.000022146 6 6 -0.000004329 0.000046033 -0.000002856 7 6 -0.000017463 -0.000006942 -0.000038636 8 8 -0.000137476 0.000073290 -0.000022589 9 6 0.000081941 -0.000014964 -0.000033658 10 6 0.000032306 -0.000049384 0.000013322 11 6 -0.000003685 0.000012691 0.000007299 12 6 -0.000011950 -0.000002262 -0.000002882 13 8 0.000008258 -0.000040665 0.000014747 14 1 -0.000022991 0.000025606 -0.000040022 15 1 0.000031152 0.000010581 0.000044745 16 1 0.000021798 0.000057260 0.000037082 17 1 0.000085406 -0.000052861 0.000051377 18 1 0.000043061 -0.000058416 -0.000031796 19 1 0.000023117 -0.000117650 -0.000054409 20 1 0.000004217 0.000019632 0.000039483 21 1 -0.000004625 0.000065340 -0.000004809 22 1 0.000066746 -0.000041182 0.000107175 23 1 -0.000015502 -0.000013383 -0.000016844 24 6 -0.000015880 -0.000001596 -0.000007995 25 6 -0.000011301 -0.000013384 -0.000030121 26 6 -0.000008008 0.000016753 0.000007653 27 6 -0.000016829 -0.000013194 -0.000033055 28 1 -0.000016029 -0.000025505 -0.000041415 29 6 -0.000016083 0.000016784 0.000005160 30 1 -0.000013102 0.000025611 0.000025771 31 6 -0.000009620 0.000004163 -0.000016627 32 1 -0.000012527 -0.000022216 -0.000049395 33 1 -0.000009402 0.000030218 0.000018346 34 1 0.000016610 -0.000029714 0.000022037 35 17 0.000031109 -0.000043885 0.000054193 36 1 -0.000049664 -0.000030653 0.000001124 37 8 -0.000014236 0.000007934 -0.000026142 38 6 -0.000011380 0.000024598 -0.000009236 39 1 -0.000012074 0.000018212 -0.000015463 40 1 -0.000011345 0.000008885 0.000013477 41 1 -0.000014959 0.000043464 -0.000003318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137476 RMS 0.000034818 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 40 Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09988 NET REACTION COORDINATE UP TO THIS POINT = 5.99480 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.047590 -0.226932 0.333528 2 6 0 2.850700 -0.301520 -0.368352 3 6 0 2.210049 -1.542810 -0.486573 4 6 0 2.757810 -2.684484 0.093843 5 6 0 3.958168 -2.588147 0.787319 6 6 0 4.605692 -1.363299 0.911140 7 6 0 2.205058 0.891129 -1.025320 8 8 0 3.050978 2.036691 -0.966930 9 6 0 2.443003 3.095726 -0.221569 10 6 0 1.333463 2.445476 0.591051 11 6 0 0.844800 1.357904 -0.398535 12 6 0 0.060281 0.343539 0.304062 13 8 0 1.030244 -1.543186 -1.153446 14 1 0 4.539938 0.730654 0.418824 15 1 0 2.237115 -3.627006 -0.000211 16 1 0 4.385808 -3.476131 1.233414 17 1 0 0.538126 3.134370 0.863454 18 1 0 1.729723 1.985885 1.496037 19 1 0 3.204986 3.563712 0.400088 20 1 0 0.267640 1.839353 -1.183497 21 1 0 5.538658 -1.292519 1.452806 22 1 0 2.036872 3.843032 -0.908867 23 1 0 0.609425 -0.258231 1.017611 24 6 0 -1.307727 0.159593 0.273771 25 6 0 -1.882704 -0.822168 1.138126 26 6 0 -2.178273 0.885804 -0.588366 27 6 0 -3.224489 -1.049186 1.151077 28 1 0 -1.229169 -1.391933 1.782237 29 6 0 -3.524077 0.655497 -0.590352 30 1 0 -1.773786 1.629182 -1.257866 31 6 0 -4.064867 -0.317477 0.283184 32 1 0 -3.670608 -1.788834 1.798859 33 1 0 -4.164928 1.211775 -1.254388 34 1 0 0.497991 -2.375297 -0.982351 35 17 0 -0.713035 -3.884100 -0.606364 36 1 0 2.012057 0.653130 -2.072901 37 8 0 -5.349765 -0.611082 0.349720 38 6 0 -6.295597 0.058290 -0.505416 39 1 0 -7.259126 -0.369202 -0.253783 40 1 0 -6.296547 1.127825 -0.304535 41 1 0 -6.061476 -0.135022 -1.550527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389512 0.000000 3 C 2.404299 1.401860 0.000000 4 C 2.785775 2.429151 1.392963 0.000000 5 C 2.406087 2.791187 2.402384 1.389622 0.000000 6 C 1.391561 2.417534 2.779375 2.414161 1.390996 7 C 2.547833 1.506942 2.492857 3.787225 4.297024 8 O 2.794355 2.421907 3.708198 4.847750 5.028867 9 C 3.731338 3.424768 4.651936 5.797363 5.968248 10 C 3.817665 3.281531 4.223281 5.347193 5.680225 11 C 3.647668 2.603504 3.207148 4.499216 5.164361 12 C 4.028018 2.941883 2.967308 4.060760 4.901207 13 O 3.612200 2.339267 1.355234 2.417183 3.664867 14 H 1.080118 2.130388 3.378870 3.865846 3.389497 15 H 3.866484 3.401599 2.140363 1.080887 2.159040 16 H 3.388433 3.873031 3.380830 2.139090 1.081847 17 H 4.888304 4.320959 5.147224 6.275219 6.667060 18 H 3.408885 3.156700 4.075923 4.983519 5.137121 19 H 3.883735 3.956771 5.277559 6.271659 6.209879 20 H 4.567157 3.452535 3.962030 5.319553 6.091540 21 H 2.147451 3.394675 3.860502 3.393739 2.149297 22 H 4.706500 4.258143 5.405147 6.643316 6.923040 23 H 3.505700 2.635542 2.544545 3.369809 4.086027 24 C 5.369580 4.232902 3.981337 4.964850 5.961832 25 C 6.014156 4.994564 4.462018 5.108143 6.112081 26 C 6.391357 5.171916 5.016563 6.130031 7.184480 27 C 7.363941 6.306789 5.697348 6.291252 7.354677 28 H 5.594656 4.739132 4.122922 4.518558 5.415649 29 C 7.678696 6.450034 6.141948 7.147426 8.270622 30 H 6.313962 5.089668 5.150473 6.400797 7.404319 31 C 8.113118 6.946209 6.439608 7.224091 8.353393 32 H 8.009826 7.031100 6.313942 6.710724 7.736946 33 H 8.487450 7.231470 6.986961 8.057473 9.197427 34 H 4.352776 3.195746 1.967225 2.522017 3.892282 35 Cl 6.076333 5.058828 3.747054 3.738466 5.044005 36 H 3.272431 2.126068 2.716209 4.048530 4.740684 37 O 9.405217 8.237662 7.662786 8.372409 9.525643 38 C 10.381074 9.154398 8.655050 9.478718 10.668387 39 H 11.322853 10.110702 9.544466 10.286903 11.481955 40 H 10.451970 9.258468 8.917826 9.832283 10.961741 41 H 10.283546 8.991782 8.457659 9.326495 10.577174 6 7 8 9 10 6 C 0.000000 7 C 3.820389 0.000000 8 O 4.183804 1.425237 0.000000 9 C 5.083616 2.358575 1.430647 0.000000 10 C 5.031571 2.405895 2.354627 1.521268 0.000000 11 C 4.823329 1.568770 2.377193 2.367614 1.549480 12 C 4.893117 2.582088 3.664212 3.678068 2.474166 13 O 4.132638 2.706011 4.115054 4.937994 4.364017 14 H 2.152055 2.750085 2.417240 3.225027 3.640296 15 H 3.400748 4.633079 5.802963 6.729525 6.167756 16 H 2.148550 5.378710 6.083954 7.005767 6.692898 17 H 6.064355 3.373168 3.296912 2.192562 1.086895 18 H 4.453127 2.789566 2.795443 2.165799 1.089608 19 H 5.147678 3.189725 2.055298 1.089076 2.188496 20 H 5.784737 2.162808 2.798716 2.689979 2.156939 21 H 1.081129 4.692795 4.809087 5.625238 5.692003 22 H 6.084172 2.958983 2.072354 1.093521 2.167418 23 H 4.147609 2.835603 3.894387 4.018284 2.831293 24 C 6.139540 3.816076 4.905215 4.788968 3.507394 25 C 6.514878 4.932108 6.078285 5.992529 4.617415 26 C 7.302682 4.405060 5.367766 5.135610 4.019440 27 C 7.840151 6.162914 7.306851 7.154364 5.770721 28 H 5.899596 4.988855 6.134578 6.135077 4.765682 29 C 8.510179 5.750452 6.729104 6.457303 5.309937 30 H 7.372738 4.053394 4.850675 4.583227 3.706728 31 C 8.755950 6.518042 7.598693 7.365942 6.072122 32 H 8.334642 7.048521 8.213644 8.081912 6.665502 33 H 9.393844 6.382164 7.268591 6.948435 5.929585 34 H 4.634938 3.685847 5.097413 5.856104 5.139404 35 Cl 6.078331 5.611917 7.025209 7.669851 6.759105 36 H 4.438178 1.091475 2.053477 3.095064 3.281713 37 O 9.999607 7.824495 8.905995 8.648354 7.352981 38 C 11.084477 8.557164 9.564806 9.255794 8.068671 39 H 11.963243 9.578856 10.611085 10.302333 9.081230 40 H 11.249106 8.535388 9.414936 8.958753 7.794571 41 H 11.016212 8.346521 9.385826 9.194021 8.119757 11 12 13 14 15 11 C 0.000000 12 C 1.462206 0.000000 13 O 3.003432 2.573886 0.000000 14 H 3.836087 4.497816 4.467699 0.000000 15 H 5.191004 4.538327 2.669980 4.946492 0.000000 16 H 6.210466 5.844977 4.548977 4.287699 2.482232 17 H 2.200568 2.886173 5.117578 4.689355 7.024862 18 H 2.183312 2.627763 4.468039 3.260875 5.831016 19 H 3.327742 4.501989 5.763973 3.131878 7.266597 20 H 1.086771 2.119738 3.467569 4.695655 5.929593 21 H 5.699519 5.831716 5.213558 2.481893 4.296659 22 H 2.803094 4.198162 5.484931 4.208919 7.527763 23 H 2.161658 1.082976 2.557672 4.096996 3.877368 24 C 2.553686 1.380652 3.225293 5.877273 5.194160 25 C 3.814881 2.414483 3.775770 6.646728 5.112322 26 C 3.065597 2.470143 4.063729 6.795062 6.340901 27 C 4.975388 3.666993 4.863910 7.999397 6.148150 28 H 4.076606 2.619074 3.707568 6.296577 4.493084 29 C 4.429137 3.707414 5.088528 8.127264 7.202737 30 H 2.769302 2.730623 4.235258 6.594070 6.730270 31 C 5.232253 4.177826 5.433823 8.669467 7.123782 32 H 5.926163 4.549832 5.556479 8.698585 6.443347 33 H 5.084409 4.586393 5.881311 8.877264 8.122372 34 H 3.794457 3.039493 1.002485 5.286546 2.357101 35 Cl 5.472536 4.393157 2.969545 7.066873 3.022731 36 H 2.159328 3.091153 2.575492 3.550336 4.760909 37 O 6.542891 5.493813 6.620638 9.980544 8.171842 38 C 7.258491 6.413564 7.526793 10.895646 9.308266 39 H 8.287186 7.375155 8.420290 11.869288 10.042718 40 H 7.145671 6.433877 7.844541 10.867861 9.773660 41 H 7.159089 6.414393 7.241070 10.817473 9.135866 16 17 18 19 20 16 H 0.000000 17 H 7.657693 0.000000 18 H 6.079259 1.771746 0.000000 19 H 7.186666 2.740655 2.422198 0.000000 20 H 7.145288 2.437261 3.055988 3.756217 0.000000 21 H 2.478983 6.704477 5.025713 5.489738 6.674006 22 H 7.979788 2.426842 3.053997 1.776478 2.687068 23 H 4.966138 3.396851 2.553433 4.661065 3.059665 24 C 6.823177 3.550239 3.749050 5.654075 2.725252 25 C 6.807852 4.646510 4.589432 6.757606 4.134925 26 C 8.089037 3.813483 4.563698 6.093252 2.691826 27 C 7.988334 5.634016 5.820212 7.948645 5.097926 28 H 6.014405 4.945191 4.499623 6.791943 4.634353 29 C 9.108389 4.975927 5.807354 7.397227 4.016273 30 H 8.379219 3.480018 4.470547 5.592798 2.053563 31 C 9.071601 5.782690 6.352461 8.241848 5.057043 32 H 8.250609 6.544185 6.595739 8.824971 6.129273 33 H 10.063833 5.504575 6.550648 7.911039 4.477336 34 H 4.608316 5.810770 5.165219 6.671641 4.225730 35 Cl 5.435938 7.279059 6.696558 8.475479 5.835471 36 H 5.798035 4.117184 3.820113 4.001280 2.289357 37 O 10.186796 6.997113 7.627412 9.519202 6.317485 38 C 11.384554 7.618125 8.492773 10.167055 6.834329 39 H 12.143692 8.620926 9.455565 11.197902 7.899005 40 H 11.733475 7.218253 8.270389 9.834083 6.660886 41 H 11.316320 7.750546 8.630329 10.166261 6.640073 21 22 23 24 25 21 H 0.000000 22 H 6.649353 0.000000 23 H 5.055343 4.750714 0.000000 24 C 7.097305 5.113971 2.098415 0.000000 25 C 7.442908 6.427857 2.557979 1.428833 0.000000 26 C 8.274207 5.159009 3.414562 1.424259 2.446487 27 C 8.771716 7.473894 3.916927 2.429977 1.360916 28 H 6.776570 6.731562 2.291367 2.165381 1.080102 29 C 9.492230 6.417631 4.528386 2.429987 2.804502 30 H 8.328021 4.420865 3.797344 2.173204 3.429542 31 C 9.723499 7.480778 4.732008 2.798126 2.397389 32 H 9.229121 8.463157 4.612133 3.421326 2.137197 33 H 10.380751 6.745756 5.487927 3.406752 3.881957 34 H 5.701818 6.406339 2.914487 3.356207 3.546314 35 Cl 7.073906 8.207440 4.187257 4.180879 3.713059 36 H 5.352857 3.395743 3.514146 4.095291 5.258931 37 O 10.965351 8.716971 6.006873 4.115554 3.561832 38 C 12.070995 9.160627 7.078073 5.049381 4.790621 39 H 12.944043 10.226809 7.971377 5.998091 5.572118 40 H 12.207310 8.785411 7.166706 5.114709 5.036442 41 H 12.038394 9.045434 7.149226 5.100294 5.016289 26 27 28 29 30 26 C 0.000000 27 C 2.804356 0.000000 28 H 3.421789 2.120647 0.000000 29 C 1.365369 2.455254 3.884296 0.000000 30 H 1.079098 3.883452 4.320414 2.111198 0.000000 31 C 2.401400 1.412399 3.382721 1.414991 3.378368 32 H 3.883245 1.079687 2.473546 3.421193 4.962292 33 H 2.120529 3.432584 4.961761 1.077534 2.427304 34 H 4.237027 4.490762 3.404855 5.051377 4.612238 35 Cl 4.989913 4.175254 3.490374 5.339490 5.652073 36 H 4.451612 6.380699 5.435984 5.731207 3.993691 37 O 3.630294 2.313202 4.431833 2.412695 4.515611 38 C 4.200478 3.660897 5.745014 2.836405 4.845684 39 H 5.244240 4.326003 6.446064 3.887657 5.923738 40 H 4.135132 4.036796 6.031759 2.826903 4.649255 41 H 4.128814 4.022792 6.003194 2.825819 4.645681 31 32 33 34 35 31 C 0.000000 32 H 2.148861 0.000000 33 H 2.170888 4.309331 0.000000 34 H 5.162933 5.045422 5.889305 0.000000 35 Cl 4.974623 4.349998 6.188978 1.970897 0.000000 36 H 6.589554 7.297013 6.255973 3.557115 5.492114 37 O 1.319694 2.511309 2.701816 6.251649 5.755520 38 C 2.395672 3.951217 2.535988 7.232057 6.835030 39 H 3.239490 4.371059 3.615903 8.045377 7.438423 40 H 2.722996 4.452721 2.335181 7.674442 7.509069 41 H 2.717026 4.435058 2.344878 6.954730 6.599459 36 37 38 39 40 36 H 0.000000 37 O 7.852626 0.000000 38 C 8.475137 1.440109 0.000000 39 H 9.503114 2.017023 1.083723 0.000000 40 H 8.507958 2.085244 1.088237 1.780512 0.000000 41 H 8.128714 2.084252 1.088320 1.780660 1.789564 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3883360 0.1586498 0.1215116 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1899.9035712602 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1899.8122801962 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53937 LenP2D= 109323. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.97D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000428 -0.000990 -0.001234 Rot= 1.000000 0.000665 0.000003 -0.000096 Ang= 0.08 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 27000000. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 2986. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2235 219. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 2986. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 2993 753. Error on total polarization charges = 0.01954 SCF Done: E(RB3LYP) = -1383.68733454 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.60175951D+02 **** Warning!!: The smallest alpha delta epsilon is 0.96047760D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41704 -19.20819 -19.14941 -19.14132 -10.29470 Alpha occ. eigenvalues -- -10.25728 -10.24701 -10.24198 -10.23706 -10.22784 Alpha occ. eigenvalues -- -10.22642 -10.22186 -10.22055 -10.21373 -10.21106 Alpha occ. eigenvalues -- -10.20503 -10.19576 -10.18272 -10.17855 -10.17760 Alpha occ. eigenvalues -- -10.17319 -10.17133 -9.34981 -7.10613 -7.10542 Alpha occ. eigenvalues -- -7.10537 -1.12080 -1.05842 -1.05316 -0.90597 Alpha occ. eigenvalues -- -0.86202 -0.85172 -0.80359 -0.79760 -0.78735 Alpha occ. eigenvalues -- -0.75440 -0.74405 -0.73019 -0.70904 -0.69071 Alpha occ. eigenvalues -- -0.65776 -0.63856 -0.62940 -0.61149 -0.60762 Alpha occ. eigenvalues -- -0.57820 -0.57082 -0.54641 -0.54575 -0.52841 Alpha occ. eigenvalues -- -0.51253 -0.50424 -0.49804 -0.48958 -0.47913 Alpha occ. eigenvalues -- -0.47611 -0.46739 -0.45404 -0.44439 -0.44357 Alpha occ. eigenvalues -- -0.43567 -0.43232 -0.42622 -0.42101 -0.41498 Alpha occ. eigenvalues -- -0.40252 -0.39549 -0.38788 -0.37850 -0.37380 Alpha occ. eigenvalues -- -0.36824 -0.36226 -0.35776 -0.34672 -0.34244 Alpha occ. eigenvalues -- -0.33907 -0.30246 -0.28262 -0.27561 -0.25911 Alpha occ. eigenvalues -- -0.25549 -0.25003 -0.24917 -0.23136 Alpha virt. eigenvalues -- -0.13531 -0.04363 -0.01887 -0.00786 -0.00310 Alpha virt. eigenvalues -- 0.03195 0.04143 0.04497 0.05037 0.05661 Alpha virt. eigenvalues -- 0.06518 0.07293 0.07570 0.08581 0.08703 Alpha virt. eigenvalues -- 0.09215 0.09623 0.09805 0.10445 0.10964 Alpha virt. eigenvalues -- 0.11306 0.11684 0.12182 0.12297 0.12986 Alpha virt. eigenvalues -- 0.13415 0.14075 0.14376 0.14754 0.15358 Alpha virt. eigenvalues -- 0.16357 0.16678 0.17245 0.17851 0.18316 Alpha virt. eigenvalues -- 0.18833 0.19553 0.19841 0.20046 0.20362 Alpha virt. eigenvalues -- 0.21194 0.21326 0.21500 0.21935 0.22732 Alpha virt. eigenvalues -- 0.22957 0.23202 0.23703 0.24398 0.24722 Alpha virt. eigenvalues -- 0.24997 0.25568 0.25863 0.27036 0.27188 Alpha virt. eigenvalues -- 0.27682 0.27996 0.28477 0.29128 0.29558 Alpha virt. eigenvalues -- 0.30347 0.30656 0.31055 0.32126 0.32228 Alpha virt. eigenvalues -- 0.32522 0.33474 0.33510 0.33704 0.34170 Alpha virt. eigenvalues -- 0.34700 0.35136 0.35281 0.35541 0.36205 Alpha virt. eigenvalues -- 0.36649 0.37056 0.37395 0.37674 0.38326 Alpha virt. eigenvalues -- 0.38542 0.38766 0.39281 0.39603 0.39707 Alpha virt. eigenvalues -- 0.40280 0.40598 0.40991 0.41193 0.41605 Alpha virt. eigenvalues -- 0.42298 0.42465 0.42838 0.42917 0.43386 Alpha virt. eigenvalues -- 0.43820 0.44155 0.44344 0.44688 0.45138 Alpha virt. eigenvalues -- 0.45541 0.45888 0.46381 0.46521 0.47075 Alpha virt. eigenvalues -- 0.47107 0.47672 0.48249 0.48389 0.49008 Alpha virt. eigenvalues -- 0.49397 0.49784 0.50053 0.50336 0.50988 Alpha virt. eigenvalues -- 0.51496 0.52082 0.52499 0.53328 0.53832 Alpha virt. eigenvalues -- 0.54102 0.55234 0.55618 0.57133 0.57945 Alpha virt. eigenvalues -- 0.58203 0.58892 0.59581 0.59845 0.60408 Alpha virt. eigenvalues -- 0.60644 0.61201 0.61573 0.62184 0.62547 Alpha virt. eigenvalues -- 0.63299 0.63953 0.64546 0.65238 0.66040 Alpha virt. eigenvalues -- 0.66522 0.66846 0.67153 0.67680 0.68025 Alpha virt. eigenvalues -- 0.68110 0.68745 0.69428 0.70663 0.71225 Alpha virt. eigenvalues -- 0.71867 0.72152 0.72613 0.73530 0.74221 Alpha virt. eigenvalues -- 0.74748 0.75063 0.76173 0.76377 0.76817 Alpha virt. eigenvalues -- 0.77571 0.78410 0.78790 0.79164 0.79935 Alpha virt. eigenvalues -- 0.80234 0.81117 0.81602 0.82106 0.83097 Alpha virt. eigenvalues -- 0.83552 0.84403 0.85035 0.85542 0.86390 Alpha virt. eigenvalues -- 0.86765 0.87836 0.88166 0.89110 0.89547 Alpha virt. eigenvalues -- 0.90419 0.90975 0.91548 0.91970 0.92344 Alpha virt. eigenvalues -- 0.92954 0.93462 0.94412 0.94505 0.94936 Alpha virt. eigenvalues -- 0.95445 0.96161 0.96434 0.97210 0.97621 Alpha virt. eigenvalues -- 0.98060 0.98644 0.99150 0.99780 1.00335 Alpha virt. eigenvalues -- 1.00553 1.01499 1.02042 1.02210 1.03827 Alpha virt. eigenvalues -- 1.03865 1.04521 1.04768 1.05186 1.06555 Alpha virt. eigenvalues -- 1.06851 1.07286 1.07803 1.08294 1.08832 Alpha virt. eigenvalues -- 1.09632 1.10483 1.11182 1.11839 1.13207 Alpha virt. eigenvalues -- 1.13738 1.14132 1.15203 1.15638 1.16259 Alpha virt. eigenvalues -- 1.17089 1.17568 1.18203 1.18762 1.19285 Alpha virt. eigenvalues -- 1.19632 1.20040 1.21251 1.21308 1.21884 Alpha virt. eigenvalues -- 1.22380 1.23744 1.24102 1.24571 1.25190 Alpha virt. eigenvalues -- 1.25821 1.26802 1.26930 1.28081 1.29389 Alpha virt. eigenvalues -- 1.29912 1.30095 1.30538 1.31538 1.31911 Alpha virt. eigenvalues -- 1.32137 1.32631 1.33061 1.34130 1.34223 Alpha virt. eigenvalues -- 1.35030 1.35581 1.35717 1.36637 1.37060 Alpha virt. eigenvalues -- 1.37564 1.38073 1.38791 1.38915 1.39208 Alpha virt. eigenvalues -- 1.39779 1.40337 1.41183 1.42029 1.43030 Alpha virt. eigenvalues -- 1.43387 1.43688 1.44427 1.45310 1.45487 Alpha virt. eigenvalues -- 1.46112 1.47389 1.47561 1.48114 1.49344 Alpha virt. eigenvalues -- 1.49559 1.50445 1.50527 1.51481 1.52016 Alpha virt. eigenvalues -- 1.52657 1.53053 1.53337 1.54092 1.54956 Alpha virt. eigenvalues -- 1.55452 1.56615 1.57386 1.57512 1.58418 Alpha virt. eigenvalues -- 1.59386 1.59408 1.59646 1.61703 1.62381 Alpha virt. eigenvalues -- 1.63419 1.64233 1.64437 1.65027 1.65613 Alpha virt. eigenvalues -- 1.66500 1.67078 1.67612 1.68272 1.68865 Alpha virt. eigenvalues -- 1.69977 1.72155 1.72955 1.73144 1.73380 Alpha virt. eigenvalues -- 1.74831 1.76232 1.76601 1.77853 1.78793 Alpha virt. eigenvalues -- 1.80056 1.81098 1.81572 1.82245 1.83463 Alpha virt. eigenvalues -- 1.83643 1.84383 1.85157 1.85560 1.86734 Alpha virt. eigenvalues -- 1.87478 1.88068 1.88958 1.89793 1.90272 Alpha virt. eigenvalues -- 1.90588 1.91391 1.92686 1.93711 1.94370 Alpha virt. eigenvalues -- 1.96363 1.96888 1.97458 1.97929 1.99601 Alpha virt. eigenvalues -- 2.00145 2.00526 2.02476 2.03228 2.04067 Alpha virt. eigenvalues -- 2.04197 2.04917 2.06466 2.07338 2.08372 Alpha virt. eigenvalues -- 2.09430 2.10930 2.11786 2.11998 2.13361 Alpha virt. eigenvalues -- 2.13960 2.14971 2.15772 2.16456 2.16831 Alpha virt. eigenvalues -- 2.17323 2.18126 2.18578 2.18780 2.19398 Alpha virt. eigenvalues -- 2.20940 2.21620 2.22221 2.23108 2.24118 Alpha virt. eigenvalues -- 2.25052 2.25944 2.26701 2.27706 2.28100 Alpha virt. eigenvalues -- 2.29061 2.30546 2.30954 2.31762 2.33235 Alpha virt. eigenvalues -- 2.33894 2.34086 2.35106 2.36754 2.37061 Alpha virt. eigenvalues -- 2.37494 2.38678 2.40443 2.41549 2.42076 Alpha virt. eigenvalues -- 2.43340 2.45318 2.46305 2.48281 2.49543 Alpha virt. eigenvalues -- 2.50096 2.50597 2.52398 2.53763 2.54386 Alpha virt. eigenvalues -- 2.55122 2.56921 2.57457 2.58309 2.59786 Alpha virt. eigenvalues -- 2.60737 2.61971 2.63203 2.64421 2.64782 Alpha virt. eigenvalues -- 2.65554 2.66354 2.66514 2.67574 2.68585 Alpha virt. eigenvalues -- 2.68757 2.70440 2.70691 2.71117 2.71984 Alpha virt. eigenvalues -- 2.72463 2.73534 2.74130 2.74266 2.74970 Alpha virt. eigenvalues -- 2.76115 2.76287 2.76453 2.76807 2.77967 Alpha virt. eigenvalues -- 2.78398 2.78760 2.80180 2.80303 2.81361 Alpha virt. eigenvalues -- 2.82279 2.82900 2.83526 2.84279 2.84698 Alpha virt. eigenvalues -- 2.85274 2.85597 2.86093 2.86305 2.86765 Alpha virt. eigenvalues -- 2.87830 2.88370 2.89582 2.90150 2.91098 Alpha virt. eigenvalues -- 2.91551 2.91977 2.92274 2.93022 2.93463 Alpha virt. eigenvalues -- 2.95370 2.95715 2.96334 2.96596 2.97519 Alpha virt. eigenvalues -- 2.97960 2.98499 2.98639 2.99670 3.00593 Alpha virt. eigenvalues -- 3.00977 3.01551 3.02045 3.02362 3.03139 Alpha virt. eigenvalues -- 3.03373 3.03610 3.03731 3.04752 3.05176 Alpha virt. eigenvalues -- 3.05887 3.06484 3.06962 3.07066 3.07645 Alpha virt. eigenvalues -- 3.08029 3.09513 3.09912 3.10230 3.11020 Alpha virt. eigenvalues -- 3.12335 3.12443 3.13295 3.13485 3.13934 Alpha virt. eigenvalues -- 3.14202 3.15241 3.15846 3.16192 3.16706 Alpha virt. eigenvalues -- 3.17387 3.17588 3.18036 3.19531 3.20610 Alpha virt. eigenvalues -- 3.20690 3.21110 3.21208 3.22470 3.22678 Alpha virt. eigenvalues -- 3.23604 3.24299 3.24884 3.25250 3.26658 Alpha virt. eigenvalues -- 3.26931 3.27480 3.27736 3.28311 3.28639 Alpha virt. eigenvalues -- 3.29212 3.29956 3.30129 3.31070 3.31315 Alpha virt. eigenvalues -- 3.32425 3.33800 3.33888 3.34496 3.35155 Alpha virt. eigenvalues -- 3.35680 3.36221 3.37124 3.37279 3.38327 Alpha virt. eigenvalues -- 3.38733 3.39580 3.40118 3.40614 3.41574 Alpha virt. eigenvalues -- 3.42490 3.42944 3.44306 3.44576 3.44847 Alpha virt. eigenvalues -- 3.45104 3.45490 3.45880 3.46395 3.47373 Alpha virt. eigenvalues -- 3.48422 3.49049 3.49785 3.50180 3.50309 Alpha virt. eigenvalues -- 3.50951 3.51495 3.51932 3.52652 3.52761 Alpha virt. eigenvalues -- 3.54061 3.54824 3.55110 3.56137 3.56867 Alpha virt. eigenvalues -- 3.58439 3.58954 3.59350 3.59650 3.60735 Alpha virt. eigenvalues -- 3.61456 3.61934 3.62620 3.63332 3.64750 Alpha virt. eigenvalues -- 3.65180 3.65778 3.67056 3.67528 3.68025 Alpha virt. eigenvalues -- 3.69154 3.69282 3.70533 3.70976 3.71700 Alpha virt. eigenvalues -- 3.72133 3.73171 3.73666 3.74529 3.75747 Alpha virt. eigenvalues -- 3.76076 3.76733 3.77455 3.77564 3.78379 Alpha virt. eigenvalues -- 3.79205 3.79816 3.80181 3.80635 3.81122 Alpha virt. eigenvalues -- 3.81586 3.82497 3.83103 3.84387 3.85309 Alpha virt. eigenvalues -- 3.85734 3.86094 3.86355 3.87224 3.87368 Alpha virt. eigenvalues -- 3.87779 3.88480 3.88693 3.89506 3.90574 Alpha virt. eigenvalues -- 3.91382 3.91520 3.91900 3.93020 3.94435 Alpha virt. eigenvalues -- 3.94954 3.96278 3.96666 3.97439 3.97656 Alpha virt. eigenvalues -- 3.98363 3.99097 4.00013 4.01255 4.02221 Alpha virt. eigenvalues -- 4.02778 4.03077 4.04183 4.05108 4.05411 Alpha virt. eigenvalues -- 4.06483 4.06851 4.07512 4.08827 4.09350 Alpha virt. eigenvalues -- 4.09508 4.10012 4.10744 4.11806 4.12308 Alpha virt. eigenvalues -- 4.12781 4.13712 4.14385 4.15230 4.16052 Alpha virt. eigenvalues -- 4.17032 4.17601 4.18743 4.19721 4.19995 Alpha virt. eigenvalues -- 4.20579 4.20757 4.21405 4.22343 4.22970 Alpha virt. eigenvalues -- 4.23040 4.23850 4.24651 4.24928 4.25293 Alpha virt. eigenvalues -- 4.25951 4.27367 4.27508 4.28101 4.28550 Alpha virt. eigenvalues -- 4.29383 4.29907 4.30831 4.32052 4.32793 Alpha virt. eigenvalues -- 4.33430 4.33804 4.34682 4.35634 4.37463 Alpha virt. eigenvalues -- 4.38137 4.38386 4.38733 4.40317 4.41693 Alpha virt. eigenvalues -- 4.43707 4.43869 4.44402 4.45353 4.47359 Alpha virt. eigenvalues -- 4.48385 4.49038 4.49480 4.50610 4.51879 Alpha virt. eigenvalues -- 4.52127 4.52458 4.53032 4.53706 4.55056 Alpha virt. eigenvalues -- 4.56096 4.57728 4.59522 4.60850 4.61138 Alpha virt. eigenvalues -- 4.61674 4.63964 4.64558 4.65508 4.66304 Alpha virt. eigenvalues -- 4.67972 4.68567 4.68717 4.70278 4.70775 Alpha virt. eigenvalues -- 4.70948 4.71562 4.72498 4.72894 4.73510 Alpha virt. eigenvalues -- 4.74625 4.75987 4.76608 4.77392 4.79639 Alpha virt. eigenvalues -- 4.80441 4.80962 4.81503 4.82934 4.85862 Alpha virt. eigenvalues -- 4.86696 4.88866 4.89752 4.90116 4.90882 Alpha virt. eigenvalues -- 4.91570 4.93408 4.93944 4.95514 4.95853 Alpha virt. eigenvalues -- 4.96694 4.97335 4.98165 4.99659 5.00077 Alpha virt. eigenvalues -- 5.01998 5.02199 5.03245 5.04366 5.05434 Alpha virt. eigenvalues -- 5.07642 5.10302 5.11633 5.11817 5.12996 Alpha virt. eigenvalues -- 5.14194 5.14689 5.16884 5.17116 5.18430 Alpha virt. eigenvalues -- 5.19307 5.20026 5.21993 5.23079 5.24851 Alpha virt. eigenvalues -- 5.25681 5.26401 5.26910 5.29484 5.30056 Alpha virt. eigenvalues -- 5.30212 5.31721 5.32123 5.33757 5.34234 Alpha virt. eigenvalues -- 5.35218 5.36438 5.37647 5.38465 5.40322 Alpha virt. eigenvalues -- 5.42284 5.42830 5.44675 5.45450 5.47963 Alpha virt. eigenvalues -- 5.50503 5.51862 5.52364 5.53261 5.54549 Alpha virt. eigenvalues -- 5.54835 5.55788 5.57925 5.58975 5.60596 Alpha virt. eigenvalues -- 5.61108 5.63976 5.64437 5.66504 5.68597 Alpha virt. eigenvalues -- 5.69424 5.70774 5.73264 5.75383 5.76449 Alpha virt. eigenvalues -- 5.79255 5.81800 5.84528 5.87283 5.89141 Alpha virt. eigenvalues -- 5.93570 5.94660 5.98596 6.01019 6.05896 Alpha virt. eigenvalues -- 6.06248 6.09540 6.10368 6.20593 6.21757 Alpha virt. eigenvalues -- 6.25478 6.31582 6.32777 6.41986 6.43293 Alpha virt. eigenvalues -- 6.49526 6.58393 6.66462 6.68423 6.78663 Alpha virt. eigenvalues -- 6.81946 6.84467 6.86043 6.89480 6.90600 Alpha virt. eigenvalues -- 6.91207 6.92895 7.14599 7.16574 7.26748 Alpha virt. eigenvalues -- 7.28445 7.41573 7.47105 7.49047 7.57489 Alpha virt. eigenvalues -- 8.13112 8.13207 8.16930 8.19495 8.27232 Alpha virt. eigenvalues -- 10.78269 10.82041 10.97011 22.65424 22.80068 Alpha virt. eigenvalues -- 23.01081 23.06110 23.11593 23.13737 23.14853 Alpha virt. eigenvalues -- 23.20334 23.22429 23.25739 23.27893 23.31556 Alpha virt. eigenvalues -- 23.35306 23.41253 23.49513 23.55496 24.02258 Alpha virt. eigenvalues -- 24.05868 24.82177 44.24598 44.31299 44.42848 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.335581 0.022071 0.262517 -0.273314 0.143770 0.302122 2 C 0.022071 6.439901 -0.460244 0.347147 -0.294964 0.158057 3 C 0.262517 -0.460244 5.895712 -0.028528 0.302831 -0.280849 4 C -0.273314 0.347147 -0.028528 5.507128 0.119764 0.171898 5 C 0.143770 -0.294964 0.302831 0.119764 5.264296 0.277042 6 C 0.302122 0.158057 -0.280849 0.171898 0.277042 5.161324 7 C -0.065061 0.254465 -0.056996 0.004243 -0.003407 0.005166 8 O 0.035217 -0.135018 0.006554 -0.000527 0.000495 0.001455 9 C -0.008338 0.023466 0.000649 0.000246 -0.000169 0.000070 10 C 0.002891 -0.025755 0.004685 -0.000697 0.000394 -0.000702 11 C 0.037318 -0.015594 -0.068381 0.005091 -0.002216 0.002805 12 C -0.011078 -0.013763 -0.008589 -0.000608 0.001065 -0.001155 13 O 0.005080 -0.163915 0.373372 -0.078485 0.011971 -0.001917 14 H 0.437483 -0.066939 0.017968 -0.007626 0.013617 -0.036580 15 H -0.013528 0.045274 -0.114051 0.455713 -0.078521 0.025049 16 H 0.009467 -0.004515 0.011989 -0.037410 0.427197 -0.037816 17 H -0.000191 0.000475 -0.000004 -0.000012 0.000002 0.000001 18 H 0.002261 -0.002067 0.001629 -0.000101 -0.000028 0.000371 19 H -0.001901 0.006723 -0.000282 0.000035 -0.000031 -0.000237 20 H -0.000744 0.009469 -0.000893 0.000096 -0.000010 0.000025 21 H -0.044627 0.012415 -0.004874 0.012197 -0.040062 0.434437 22 H 0.000958 -0.003270 0.000386 -0.000021 0.000006 0.000023 23 H -0.002659 0.012299 -0.007362 0.005091 -0.000984 0.000913 24 C 0.002332 -0.035681 0.026353 -0.003722 0.001321 -0.000852 25 C -0.000101 0.001734 -0.001895 0.000267 -0.000081 0.000062 26 C -0.000091 -0.001118 0.002585 0.000283 -0.000020 0.000001 27 C 0.000050 -0.001012 0.000455 -0.000353 0.000082 -0.000022 28 H -0.000122 -0.000062 0.000097 0.001560 -0.000197 0.000049 29 C 0.000014 -0.000179 -0.000075 -0.000051 0.000004 -0.000002 30 H 0.000007 -0.000193 0.000168 0.000007 -0.000000 0.000000 31 C -0.000004 0.000084 0.000046 0.000034 -0.000004 0.000001 32 H 0.000000 -0.000004 0.000001 -0.000004 0.000001 -0.000000 33 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 34 H 0.001248 0.008629 -0.027626 -0.014074 0.004274 -0.000874 35 Cl -0.000529 0.000968 -0.005669 -0.006088 -0.005761 0.000618 36 H 0.004543 -0.073097 0.003689 0.000456 -0.000421 0.000625 37 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 40 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.065061 0.035217 -0.008338 0.002891 0.037318 -0.011078 2 C 0.254465 -0.135018 0.023466 -0.025755 -0.015594 -0.013763 3 C -0.056996 0.006554 0.000649 0.004685 -0.068381 -0.008589 4 C 0.004243 -0.000527 0.000246 -0.000697 0.005091 -0.000608 5 C -0.003407 0.000495 -0.000169 0.000394 -0.002216 0.001065 6 C 0.005166 0.001455 0.000070 -0.000702 0.002805 -0.001155 7 C 4.797420 0.329281 -0.041843 -0.012861 0.272317 -0.042626 8 O 0.329281 8.044867 0.283855 -0.064500 -0.079691 0.016711 9 C -0.041843 0.283855 4.720860 0.286177 -0.070479 0.006051 10 C -0.012861 -0.064500 0.286177 4.989944 0.291259 -0.026228 11 C 0.272317 -0.079691 -0.070479 0.291259 5.137539 0.121652 12 C -0.042626 0.016711 0.006051 -0.026228 0.121652 5.534814 13 O 0.005110 -0.000157 0.000230 0.001370 0.022135 -0.015774 14 H -0.011123 0.025888 -0.002891 0.000421 0.003066 -0.000130 15 H -0.000969 0.000009 -0.000001 -0.000022 0.000632 0.000659 16 H 0.000212 0.000001 0.000000 0.000002 -0.000023 -0.000003 17 H 0.007440 0.004606 -0.020612 0.408970 -0.026831 0.000018 18 H -0.011702 0.005472 -0.030960 0.418778 -0.032517 0.003775 19 H 0.014402 -0.044745 0.411108 -0.021337 -0.001072 -0.000648 20 H -0.022328 0.004845 0.001984 -0.036528 0.443834 -0.038045 21 H -0.000360 -0.000128 0.000019 -0.000020 0.000004 0.000001 22 H -0.025884 -0.037079 0.415452 -0.043235 0.017220 0.001324 23 H -0.009486 0.000181 0.000156 -0.005524 -0.032659 0.410855 24 C 0.020873 -0.000888 0.001428 0.005381 -0.028846 0.116806 25 C -0.000967 0.000054 -0.000023 0.001602 0.011317 -0.007301 26 C -0.002393 0.000051 -0.000169 -0.001903 -0.024779 -0.090736 27 C 0.000222 -0.000000 -0.000001 0.000077 -0.003353 -0.035178 28 H 0.000160 0.000002 0.000011 0.000094 0.000784 -0.007635 29 C -0.000134 -0.000002 -0.000053 0.000400 -0.002150 0.015623 30 H -0.000828 -0.000055 0.000036 -0.000285 -0.000513 -0.002307 31 C -0.000030 0.000000 -0.000002 0.000086 -0.000229 -0.001338 32 H -0.000000 -0.000000 0.000000 -0.000003 0.000017 -0.000611 33 H 0.000003 0.000000 0.000001 -0.000008 0.000139 -0.000668 34 H -0.004730 -0.000004 -0.000021 0.000019 -0.000986 0.003425 35 Cl 0.000973 -0.000000 0.000002 0.000002 0.000190 -0.014617 36 H 0.384324 -0.025154 0.001506 0.007595 -0.006431 -0.000566 37 O 0.000000 0.000000 -0.000000 -0.000000 -0.000004 0.000078 38 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000077 39 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000001 40 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000007 41 H 0.000000 -0.000000 0.000000 -0.000000 0.000001 -0.000007 13 14 15 16 17 18 1 C 0.005080 0.437483 -0.013528 0.009467 -0.000191 0.002261 2 C -0.163915 -0.066939 0.045274 -0.004515 0.000475 -0.002067 3 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-0.036528 -0.000020 -0.043235 -0.005524 0.005381 11 C -0.001072 0.443834 0.000004 0.017220 -0.032659 -0.028846 12 C -0.000648 -0.038045 0.000001 0.001324 0.410855 0.116806 13 O 0.000007 -0.001059 0.000012 -0.000013 -0.015398 0.012491 14 H -0.002841 -0.000107 -0.004018 0.000769 -0.000090 0.000088 15 H 0.000000 0.000000 0.000010 0.000000 0.000156 -0.001559 16 H -0.000000 -0.000000 -0.003894 0.000000 0.000000 0.000017 17 H 0.002441 -0.005094 0.000000 -0.005911 0.000210 -0.000016 18 H -0.012958 0.004462 -0.000009 0.008070 0.001098 -0.001131 19 H 0.605968 0.000364 0.000010 -0.051901 -0.000043 0.000009 20 H 0.000364 0.570151 -0.000000 -0.000509 0.002347 -0.004852 21 H 0.000010 -0.000000 0.493967 -0.000001 -0.000000 -0.000005 22 H -0.051901 -0.000509 -0.000001 0.627949 0.000042 -0.000290 23 H -0.000043 0.002347 -0.000000 0.000042 0.478515 -0.018119 24 C 0.000009 -0.004852 -0.000005 -0.000290 -0.018119 5.436351 25 C -0.000006 0.000852 0.000000 0.000020 -0.008936 0.161652 26 C -0.000028 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-0.000101 -0.000091 0.000050 -0.000122 0.000014 0.000007 2 C 0.001734 -0.001118 -0.001012 -0.000062 -0.000179 -0.000193 3 C -0.001895 0.002585 0.000455 0.000097 -0.000075 0.000168 4 C 0.000267 0.000283 -0.000353 0.001560 -0.000051 0.000007 5 C -0.000081 -0.000020 0.000082 -0.000197 0.000004 -0.000000 6 C 0.000062 0.000001 -0.000022 0.000049 -0.000002 0.000000 7 C -0.000967 -0.002393 0.000222 0.000160 -0.000134 -0.000828 8 O 0.000054 0.000051 -0.000000 0.000002 -0.000002 -0.000055 9 C -0.000023 -0.000169 -0.000001 0.000011 -0.000053 0.000036 10 C 0.001602 -0.001903 0.000077 0.000094 0.000400 -0.000285 11 C 0.011317 -0.024779 -0.003353 0.000784 -0.002150 -0.000513 12 C -0.007301 -0.090736 -0.035178 -0.007635 0.015623 -0.002307 13 O 0.004746 -0.001939 0.000474 -0.000549 -0.000102 -0.000016 14 H -0.000001 0.000004 0.000000 0.000000 0.000000 0.000001 15 H 0.000532 0.000007 -0.000225 0.000160 -0.000008 0.000000 16 H -0.000002 0.000000 0.000000 -0.000002 0.000000 0.000000 17 H 0.000223 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0.000020 0.430830 -0.002600 34 H -0.001098 0.000112 0.001142 -0.001084 0.000057 0.000045 35 Cl -0.040778 0.000914 0.028625 0.014041 0.001011 0.000021 36 H 0.000029 0.001157 -0.000023 0.000002 0.000036 0.000339 37 O 0.001624 0.013220 -0.049812 -0.000136 -0.081266 -0.000067 38 C -0.000273 -0.005777 0.001816 0.000023 -0.007379 -0.000077 39 H 0.000109 0.000500 -0.001088 0.000000 -0.000901 0.000002 40 H -0.000387 -0.002459 0.002593 -0.000002 0.004356 -0.000027 41 H -0.000080 -0.001460 0.001424 -0.000002 0.003618 0.000001 31 32 33 34 35 36 1 C -0.000004 0.000000 0.000000 0.001248 -0.000529 0.004543 2 C 0.000084 -0.000004 0.000000 0.008629 0.000968 -0.073097 3 C 0.000046 0.000001 -0.000002 -0.027626 -0.005669 0.003689 4 C 0.000034 -0.000004 -0.000000 -0.014074 -0.006088 0.000456 5 C -0.000004 0.000001 0.000000 0.004274 -0.005761 -0.000421 6 C 0.000001 -0.000000 -0.000000 -0.000874 0.000618 0.000625 7 C -0.000030 -0.000000 0.000003 -0.004730 0.000973 0.384324 8 O 0.000000 -0.000000 0.000000 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0.000582 0.023948 -0.000154 25 C 0.091561 -0.034066 -0.000058 -0.001098 -0.040778 0.000029 26 C 0.129570 -0.006125 -0.022780 0.000112 0.000914 0.001157 27 C 0.250961 0.439904 0.003293 0.001142 0.028625 -0.000023 28 H 0.015575 -0.007175 0.000020 -0.001084 0.014041 0.000002 29 C 0.191115 0.016289 0.430830 0.000057 0.001011 0.000036 30 H 0.000904 0.000055 -0.002600 0.000045 0.000021 0.000339 31 C 4.909396 -0.070086 -0.037395 -0.000295 -0.005740 0.000011 32 H -0.070086 0.484083 -0.000013 0.000023 0.000895 0.000000 33 H -0.037395 -0.000013 0.469206 0.000000 0.000010 -0.000002 34 H -0.000295 0.000023 0.000000 0.393057 0.088241 0.000234 35 Cl -0.005740 0.000895 0.000010 0.088241 17.757170 0.000018 36 H 0.000011 0.000000 -0.000002 0.000234 0.000018 0.585461 37 O 0.405225 0.010447 -0.007636 -0.000000 -0.000005 0.000000 38 C -0.055328 -0.000445 0.003518 -0.000000 -0.000010 0.000000 39 H 0.003133 -0.000213 -0.000494 -0.000000 0.000000 0.000000 40 H -0.008223 0.000159 0.001457 0.000000 0.000000 0.000000 41 H -0.007330 0.000124 0.001007 -0.000000 -0.000000 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 0.000000 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 8 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 9 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 C -0.000000 0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000000 -0.000000 -0.000000 0.000001 12 C 0.000078 0.000077 -0.000001 0.000007 -0.000007 13 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 0.000000 0.000000 17 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 -0.000000 -0.000000 0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.002004 0.000762 -0.000076 0.000371 0.000145 25 C 0.001624 -0.000273 0.000109 -0.000387 -0.000080 26 C 0.013220 -0.005777 0.000500 -0.002459 -0.001460 27 C -0.049812 0.001816 -0.001088 0.002593 0.001424 28 H -0.000136 0.000023 0.000000 -0.000002 -0.000002 29 C -0.081266 -0.007379 -0.000901 0.004356 0.003618 30 H -0.000067 -0.000077 0.000002 -0.000027 0.000001 31 C 0.405225 -0.055328 0.003133 -0.008223 -0.007330 32 H 0.010447 -0.000445 -0.000213 0.000159 0.000124 33 H -0.007636 0.003518 -0.000494 0.001457 0.001007 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000005 -0.000010 0.000000 0.000000 -0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.808992 0.229970 -0.027136 -0.036296 -0.036070 38 C 0.229970 4.764339 0.404155 0.409052 0.409902 39 H -0.027136 0.404155 0.516653 -0.018773 -0.018468 40 H -0.036296 0.409052 -0.018773 0.539292 -0.031544 41 H -0.036070 0.409902 -0.018468 -0.031544 0.537042 Mulliken charges: 1 1 C -0.182643 2 C -0.045788 3 C 0.154633 4 C -0.179636 5 C -0.141258 6 C -0.181108 7 C 0.217116 8 O -0.371596 9 C 0.022255 10 C -0.180539 11 C 0.029435 12 C 0.086670 13 O -0.389717 14 H 0.148537 15 H 0.108179 16 H 0.148400 17 H 0.110832 18 H 0.103625 19 H 0.098363 20 H 0.084061 21 H 0.144918 22 H 0.092593 23 H 0.176226 24 C -0.000079 25 C -0.058501 26 C -0.144882 27 C -0.187824 28 H 0.140140 29 C -0.147916 30 H 0.161279 31 C 0.313706 32 H 0.153084 33 H 0.154729 34 H 0.231567 35 Cl -0.824648 36 H 0.114516 37 O -0.229124 38 C -0.154326 39 H 0.142597 40 H 0.140424 41 H 0.141696 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034106 2 C -0.045788 3 C 0.154633 4 C -0.071457 5 C 0.007141 6 C -0.036190 7 C 0.331631 8 O -0.371596 9 C 0.213212 10 C 0.033919 11 C 0.113495 12 C 0.262897 13 O -0.158149 24 C -0.000079 25 C 0.081639 26 C 0.016398 27 C -0.034740 29 C 0.006813 31 C 0.313706 35 Cl -0.824648 37 O -0.229124 38 C 0.270392 Electronic spatial extent (au): = 8787.7964 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.3823 Y= 16.9092 Z= 3.5322 Tot= 19.2005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -91.3774 YY= -178.3049 ZZ= -136.4947 XY= -14.2487 XZ= 12.9216 YZ= -13.0665 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.0149 YY= -42.9126 ZZ= -1.1023 XY= -14.2487 XZ= 12.9216 YZ= -13.0665 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -371.0891 YYY= 423.0733 ZZZ= 29.9095 XYY= 42.4433 XXY= 86.2542 XXZ= 2.1690 XZZ= -27.1929 YZZ= 69.1079 YYZ= 55.3203 XYZ= 20.4223 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5935.7382 YYYY= -4044.3256 ZZZZ= -603.8861 XXXY= -170.8854 XXXZ= 413.1003 YYYX= -188.8314 YYYZ= -129.2627 ZZZX= -30.2937 ZZZY= 7.5370 XXYY= -1848.3709 XXZZ= -1398.2840 YYZZ= -673.4913 XXYZ= -32.3794 YYXZ= 10.2211 ZZXY= -6.7047 N-N= 1.899812280196D+03 E-N=-7.045078360611D+03 KE= 1.378344331946D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 592.016 32.562 367.002 28.340 -34.108 284.432 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53937 LenP2D= 109323. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010049 0.000025254 -0.000021870 2 6 -0.000009979 0.000000136 -0.000017820 3 6 0.000003753 -0.000006468 0.000008686 4 6 0.000017417 0.000013522 0.000026619 5 6 0.000016194 0.000039521 0.000022148 6 6 0.000000934 0.000046437 -0.000002867 7 6 -0.000023366 -0.000009883 -0.000034631 8 8 -0.000085075 0.000033070 -0.000046648 9 6 0.000054309 -0.000021518 -0.000015931 10 6 0.000033924 -0.000042847 0.000014848 11 6 -0.000006398 0.000005283 0.000005234 12 6 -0.000012458 -0.000003354 -0.000004058 13 8 0.000004247 -0.000036324 0.000012561 14 1 -0.000019927 0.000030936 -0.000041902 15 1 0.000029529 0.000006282 0.000045216 16 1 0.000025637 0.000053502 0.000037484 17 1 0.000070343 -0.000041133 0.000052876 18 1 0.000046066 -0.000062209 -0.000018391 19 1 0.000041299 -0.000102256 -0.000026610 20 1 -0.000003254 0.000022183 0.000030794 21 1 0.000001261 0.000066141 -0.000005866 22 1 0.000047700 -0.000013181 0.000083169 23 1 -0.000015491 -0.000014231 -0.000015064 24 6 -0.000014472 -0.000001206 -0.000008341 25 6 -0.000013079 -0.000014963 -0.000027974 26 6 -0.000010316 0.000016738 0.000006313 27 6 -0.000015797 -0.000013894 -0.000031834 28 1 -0.000015792 -0.000027748 -0.000039462 29 6 -0.000014214 0.000018195 0.000003196 30 1 -0.000012221 0.000027607 0.000022572 31 6 -0.000011970 0.000003811 -0.000016601 32 1 -0.000014308 -0.000024513 -0.000047109 33 1 -0.000010870 0.000032052 0.000015550 34 1 0.000013976 -0.000032834 0.000025344 35 17 0.000031164 -0.000044099 0.000061083 36 1 -0.000052124 -0.000033366 -0.000009263 37 8 -0.000014086 0.000006048 -0.000023719 38 6 -0.000012689 0.000023585 -0.000008229 39 1 -0.000013196 0.000018596 -0.000015306 40 1 -0.000011819 0.000013988 0.000013531 41 1 -0.000014805 0.000043140 -0.000007726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102256 RMS 0.000030466 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 40 Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09989 NET REACTION COORDINATE UP TO THIS POINT = 6.09468 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.046108 -0.222193 0.329885 2 6 0 2.848945 -0.301067 -0.371068 3 6 0 2.210463 -1.543866 -0.485322 4 6 0 2.760681 -2.682769 0.098280 5 6 0 3.961094 -2.582097 0.791050 6 6 0 4.606519 -1.355721 0.910811 7 6 0 2.200346 0.888820 -1.030209 8 8 0 3.045014 2.035604 -0.980269 9 6 0 2.447262 3.090868 -0.220644 10 6 0 1.339540 2.439531 0.593870 11 6 0 0.843512 1.357452 -0.397998 12 6 0 0.058122 0.342776 0.303147 13 8 0 1.030442 -1.548539 -1.151785 14 1 0 4.536971 0.736489 0.411802 15 1 0 2.241758 -3.626566 0.007247 16 1 0 4.390486 -3.467932 1.239742 17 1 0 0.547404 3.129489 0.872897 18 1 0 1.738283 1.974796 1.495140 19 1 0 3.215379 3.549624 0.400538 20 1 0 0.265862 1.843589 -1.179734 21 1 0 5.539577 -1.281592 1.451877 22 1 0 2.040908 3.846170 -0.898963 23 1 0 0.606966 -0.260778 1.015384 24 6 0 -1.309872 0.159445 0.272351 25 6 0 -1.885105 -0.824797 1.133803 26 6 0 -2.180308 0.888648 -0.587478 27 6 0 -3.226891 -1.051643 1.145930 28 1 0 -1.231670 -1.396879 1.775949 29 6 0 -3.526157 0.658771 -0.590049 30 1 0 -1.775653 1.634151 -1.254517 31 6 0 -4.067131 -0.316913 0.280408 32 1 0 -3.673181 -1.793279 1.791325 33 1 0 -4.166954 1.217412 -1.252162 34 1 0 0.499964 -2.381137 -0.977891 35 17 0 -0.707918 -3.891531 -0.595793 36 1 0 2.003051 0.647095 -2.076048 37 8 0 -5.352047 -0.610371 0.346132 38 6 0 -6.297872 0.062032 -0.506671 39 1 0 -7.261442 -0.366108 -0.256309 40 1 0 -6.298546 1.130892 -0.302218 41 1 0 -6.063912 -0.127877 -1.552442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389516 0.000000 3 C 2.404366 1.401878 0.000000 4 C 2.785749 2.429112 1.392994 0.000000 5 C 2.406044 2.791145 2.402448 1.389625 0.000000 6 C 1.391554 2.417556 2.779509 2.414204 1.391012 7 C 2.547753 1.506977 2.492983 3.787309 4.297032 8 O 2.795772 2.422726 3.708646 4.848418 5.029904 9 C 3.719645 3.418947 4.648321 5.790926 5.957998 10 C 3.805256 3.274185 4.217892 5.338840 5.668172 11 C 3.644408 2.602532 3.208399 4.499468 5.162674 12 C 4.027894 2.942412 2.968782 4.061984 4.901644 13 O 3.612310 2.339371 1.355228 2.417202 3.664911 14 H 1.080152 2.130456 3.378978 3.865854 3.389465 15 H 3.866463 3.401580 2.140384 1.080890 2.159024 16 H 3.388401 3.872996 3.380884 2.139084 1.081853 17 H 4.875403 4.314308 5.143031 6.267453 6.654486 18 H 3.392732 3.145768 4.065238 4.968845 5.118779 19 H 3.862862 3.944296 5.266710 6.256263 6.189231 20 H 4.564719 3.453376 3.967182 5.324036 6.093064 21 H 2.147473 3.394710 3.860638 3.393786 2.149328 22 H 4.699199 4.258071 5.408543 6.643765 6.918517 23 H 3.507006 2.636350 2.543547 3.368323 4.085219 24 C 5.369867 4.233416 3.983477 4.967683 5.963906 25 C 6.015704 4.995013 4.462320 5.109569 6.114215 26 C 6.390913 5.172585 5.020600 6.135035 7.187714 27 C 7.365489 6.307173 5.698077 6.293581 7.357674 28 H 5.596957 4.739400 4.121072 4.517406 5.416602 29 C 7.678643 6.450671 6.145842 7.152902 8.274635 30 H 6.312626 5.090428 5.155635 6.406574 7.407521 31 C 8.113943 6.946710 6.442045 7.228379 8.357285 32 H 8.011962 7.031414 6.313683 6.712092 7.739829 33 H 8.487032 7.232216 6.991720 8.063946 9.201965 34 H 4.352753 3.195722 1.967093 2.521898 3.892167 35 Cl 6.076321 5.058973 3.747089 3.738184 5.043573 36 H 3.273875 2.126383 2.715463 4.048419 4.741504 37 O 9.406181 8.238101 7.665134 8.376909 9.529966 38 C 10.381643 9.155025 8.658586 9.484581 10.673419 39 H 11.323649 10.111248 9.547594 10.292502 11.487075 40 H 10.451902 9.259149 8.921384 9.837378 10.965480 41 H 10.284189 8.992478 8.462213 9.334120 10.583756 6 7 8 9 10 6 C 0.000000 7 C 3.820365 0.000000 8 O 4.185160 1.425157 0.000000 9 C 5.070970 2.359105 1.431056 0.000000 10 C 5.017723 2.404854 2.355783 1.521421 0.000000 11 C 4.820219 1.568536 2.376036 2.368164 1.549432 12 C 4.893062 2.581690 3.665290 3.678907 2.474456 13 O 4.132772 2.706321 4.115095 4.939484 4.364350 14 H 2.152020 2.749985 2.418987 3.210914 3.627268 15 H 3.400774 4.633222 5.803498 6.724440 6.160817 16 H 2.148558 5.378725 6.085035 6.994763 6.680086 17 H 6.049377 3.372628 3.296796 2.192438 1.086912 18 H 4.434023 2.787514 2.799803 2.166145 1.089616 19 H 5.124261 3.187037 2.056188 1.089186 2.188254 20 H 5.783361 2.162445 2.792909 2.689622 2.157221 21 H 1.081131 4.692750 4.810610 5.610538 5.676552 22 H 6.075962 2.964551 2.071953 1.093491 2.167741 23 H 4.148042 2.836350 3.898728 4.018456 2.829489 24 C 6.140605 3.814482 4.904494 4.790860 3.510206 25 C 6.517115 4.930551 6.079250 5.994695 4.620141 26 C 7.303635 4.402969 5.364120 5.137971 4.023698 27 C 7.842835 6.160834 7.306752 7.157090 5.774544 28 H 5.902086 4.987753 6.137484 6.136840 4.767229 29 C 8.511825 5.747999 6.725194 6.460131 5.314863 30 H 7.372930 4.051469 4.845122 4.585186 3.710741 31 C 8.758352 6.515579 7.596463 7.368945 6.076869 32 H 8.337878 7.046491 8.214392 8.084723 6.669179 33 H 9.395387 6.379635 7.263323 6.951383 5.934887 34 H 4.634919 3.686009 5.097538 5.857324 5.139471 35 Cl 6.078110 5.612350 7.025899 7.671362 6.759417 36 H 4.439667 1.091392 2.052895 3.100303 3.283525 37 O 10.002372 7.821798 8.903435 8.651568 7.358030 38 C 11.087155 8.554377 9.560795 9.259213 8.074265 39 H 11.966203 9.575970 10.607327 10.305867 9.086875 40 H 11.250562 8.533448 9.411716 8.963110 7.801017 41 H 11.019678 8.342922 9.379796 9.196417 8.124613 11 12 13 14 15 11 C 0.000000 12 C 1.462193 0.000000 13 O 3.007977 2.576685 0.000000 14 H 3.831842 4.497433 4.467875 0.000000 15 H 5.192279 4.539989 2.669988 4.946506 0.000000 16 H 6.208668 5.845347 4.548996 4.287669 2.482185 17 H 2.200674 2.886136 5.120216 4.675008 7.018865 18 H 2.183049 2.628170 4.463311 3.246487 5.817437 19 H 3.327015 4.501292 5.759767 3.108128 7.252608 20 H 1.086794 2.120032 3.477340 4.690526 5.935966 21 H 5.695579 5.831337 5.213694 2.481859 4.296681 22 H 2.806856 4.201224 5.494347 4.197446 7.530163 23 H 2.161544 1.082954 2.556224 4.099243 3.875231 24 C 2.553752 1.380567 3.228380 5.876904 5.197907 25 C 3.814967 2.414404 3.774669 6.648456 5.113710 26 C 3.065806 2.470174 4.070287 6.792905 6.347875 27 C 4.975503 3.666879 4.863259 8.000870 6.150850 28 H 4.076612 2.618990 3.702942 6.299951 4.490492 29 C 4.429339 3.707386 5.094149 8.125502 7.210389 30 H 2.769515 2.730696 4.244319 6.590269 6.738456 31 C 5.232413 4.177729 5.436297 8.669343 7.129551 32 H 5.926277 4.549729 5.553906 8.701116 6.444407 33 H 5.084680 4.586420 5.888420 8.874592 8.131533 34 H 3.798862 3.042365 1.002430 5.286613 2.356998 35 Cl 5.477032 4.395937 2.969955 7.067013 3.022325 36 H 2.159859 3.088029 2.573138 3.552202 4.760386 37 O 6.543012 5.493657 6.622694 9.980532 8.177906 38 C 7.258738 6.413523 7.530889 10.894600 9.316391 39 H 8.287401 7.375062 8.423501 11.868642 10.050416 40 H 7.146293 6.433882 7.849534 10.866178 9.780899 41 H 7.159011 6.414361 7.246286 10.815919 9.146453 16 17 18 19 20 16 H 0.000000 17 H 7.643940 0.000000 18 H 6.059925 1.771637 0.000000 19 H 7.164582 2.741847 2.420753 0.000000 20 H 7.146932 2.438463 3.056173 3.755990 0.000000 21 H 2.479011 6.686900 5.005573 5.463319 6.671147 22 H 7.974376 2.425629 3.053744 1.776521 2.690716 23 H 4.964997 3.393783 2.551046 4.658435 3.059944 24 C 6.825524 3.554053 3.752594 5.655761 2.725405 25 C 6.810317 4.649898 4.593172 6.759302 4.135142 26 C 8.092827 3.820272 4.568629 6.096753 2.691919 27 C 7.991976 5.639301 5.825310 7.951736 5.098079 28 H 6.015432 4.946576 4.501963 6.792341 4.634577 29 C 9.113234 4.983829 5.813284 7.401796 4.016333 30 H 8.382950 3.486907 4.474864 5.596306 2.053592 31 C 9.076372 5.789876 6.358486 8.246180 5.057135 32 H 8.254177 6.549084 6.600762 8.827976 6.129443 33 H 10.069350 5.513355 6.556915 7.916405 4.477411 34 H 4.608165 5.813318 5.159794 6.666894 4.236019 35 Cl 5.435287 7.282005 6.691016 8.470874 5.846438 36 H 5.798944 4.120372 3.819199 4.003485 2.291899 37 O 10.192209 7.004824 7.633878 9.524143 6.317523 38 C 11.390855 7.626946 8.499747 10.172918 6.834440 39 H 12.150181 8.629738 9.462688 11.203936 7.899101 40 H 11.738068 7.227885 8.278484 9.841692 6.661039 41 H 11.324606 7.759008 8.636159 10.170712 6.640153 21 22 23 24 25 21 H 0.000000 22 H 6.637852 0.000000 23 H 5.056009 4.752677 0.000000 24 C 7.098085 5.117777 2.098321 0.000000 25 C 7.445517 6.431458 2.557843 1.428889 0.000000 26 C 8.274390 5.163586 3.414564 1.424325 2.446599 27 C 8.774819 7.477959 3.916756 2.429987 1.360881 28 H 6.779978 6.734574 2.291238 2.165425 1.080095 29 C 9.493260 6.422394 4.528321 2.430017 2.804584 30 H 8.326987 4.425560 3.797379 2.173256 3.429648 31 C 9.725831 7.485340 4.731863 2.798118 2.397388 32 H 9.233199 8.467104 4.611975 3.421351 2.137173 33 H 10.381406 6.750753 5.487907 3.406810 3.882046 34 H 5.701795 6.415614 2.912133 3.360531 3.545419 35 Cl 7.073607 8.217053 4.184157 4.186457 3.712428 36 H 5.354727 3.408965 3.511443 4.090017 5.252367 37 O 10.968166 8.721628 6.006659 4.115488 3.561754 38 C 12.073376 9.165634 7.077969 5.049407 4.790630 39 H 12.946895 10.231814 7.971208 5.998073 5.572056 40 H 12.208116 8.790639 7.166514 5.114755 5.036402 41 H 12.041509 9.050314 7.149266 5.100326 5.016377 26 27 28 29 30 26 C 0.000000 27 C 2.804420 0.000000 28 H 3.421891 2.120618 0.000000 29 C 1.365342 2.455341 3.884368 0.000000 30 H 1.079103 3.883521 4.320508 2.111196 0.000000 31 C 2.401396 1.412431 3.382722 1.415029 3.378390 32 H 3.883312 1.079692 2.473529 3.421273 4.962363 33 H 2.120532 3.432663 4.961841 1.077541 2.427344 34 H 4.245912 4.490837 3.398670 5.059754 4.623581 35 Cl 5.001810 4.176576 3.481776 5.352359 5.666316 36 H 4.446873 6.373315 5.429469 5.725422 3.990964 37 O 3.630236 2.313154 4.431757 2.412682 4.515590 38 C 4.200495 3.660913 5.745013 2.836451 4.845750 39 H 5.244236 4.325949 6.445984 3.887688 5.923794 40 H 4.135208 4.036788 6.031719 2.826993 4.649377 41 H 4.128784 4.022840 6.003259 2.825813 4.645715 31 32 33 34 35 31 C 0.000000 32 H 2.148890 0.000000 33 H 2.170918 4.309395 0.000000 34 H 5.167465 5.042745 5.899568 0.000000 35 Cl 4.982964 4.346698 6.204599 1.971361 0.000000 36 H 6.582500 7.289143 6.250841 3.554632 5.489957 37 O 1.319638 2.511263 2.701811 6.255771 5.763780 38 C 2.395682 3.951198 2.536035 7.238901 6.847349 39 H 3.239461 4.370954 3.615953 8.051115 7.449331 40 H 2.723014 4.452667 2.335287 7.681837 7.521040 41 H 2.717022 4.435080 2.344871 6.963602 6.615659 36 37 38 39 40 36 H 0.000000 37 O 7.845102 0.000000 38 C 8.468209 1.440133 0.000000 39 H 9.495728 2.017026 1.083722 0.000000 40 H 8.502767 2.085238 1.088239 1.780529 0.000000 41 H 8.120999 2.084260 1.088320 1.780673 1.789585 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3882364 0.1585944 0.1214471 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1899.7486596722 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1899.6573560226 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53933 LenP2D= 109316. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.97D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000402 -0.000995 -0.001099 Rot= 1.000000 0.000716 0.000002 -0.000097 Ang= 0.08 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 27126147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 2995. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2237 216. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 2995. Iteration 1 A^-1*A deviation from orthogonality is 4.50D-15 for 3000 756. Error on total polarization charges = 0.01954 SCF Done: E(RB3LYP) = -1383.68736636 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.60212072D+02 **** Warning!!: The smallest alpha delta epsilon is 0.95970909D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41703 -19.20826 -19.14933 -19.14130 -10.29478 Alpha occ. eigenvalues -- -10.25724 -10.24703 -10.24202 -10.23706 -10.22785 Alpha occ. eigenvalues -- -10.22648 -10.22189 -10.22061 -10.21374 -10.21110 Alpha occ. eigenvalues -- -10.20507 -10.19576 -10.18269 -10.17857 -10.17764 Alpha occ. eigenvalues -- -10.17319 -10.17134 -9.34979 -7.10611 -7.10540 Alpha occ. eigenvalues -- -7.10536 -1.12088 -1.05835 -1.05309 -0.90600 Alpha occ. eigenvalues -- -0.86204 -0.85172 -0.80364 -0.79765 -0.78726 Alpha occ. eigenvalues -- -0.75446 -0.74407 -0.73025 -0.70903 -0.69073 Alpha occ. eigenvalues -- -0.65780 -0.63851 -0.62941 -0.61154 -0.60755 Alpha occ. eigenvalues -- -0.57822 -0.57086 -0.54643 -0.54576 -0.52844 Alpha occ. eigenvalues -- -0.51265 -0.50429 -0.49805 -0.48939 -0.47910 Alpha occ. eigenvalues -- -0.47626 -0.46743 -0.45393 -0.44447 -0.44350 Alpha occ. eigenvalues -- -0.43562 -0.43228 -0.42637 -0.42100 -0.41499 Alpha occ. eigenvalues -- -0.40250 -0.39552 -0.38792 -0.37844 -0.37382 Alpha occ. eigenvalues -- -0.36826 -0.36225 -0.35778 -0.34672 -0.34244 Alpha occ. eigenvalues -- -0.33917 -0.30251 -0.28267 -0.27558 -0.25912 Alpha occ. eigenvalues -- -0.25548 -0.25002 -0.24916 -0.23136 Alpha virt. eigenvalues -- -0.13539 -0.04366 -0.01890 -0.00787 -0.00314 Alpha virt. eigenvalues -- 0.03200 0.04143 0.04499 0.05034 0.05656 Alpha virt. eigenvalues -- 0.06522 0.07295 0.07573 0.08574 0.08691 Alpha virt. eigenvalues -- 0.09216 0.09621 0.09808 0.10445 0.10964 Alpha virt. eigenvalues -- 0.11301 0.11677 0.12185 0.12298 0.12991 Alpha virt. eigenvalues -- 0.13406 0.14087 0.14373 0.14774 0.15370 Alpha virt. eigenvalues -- 0.16381 0.16684 0.17247 0.17851 0.18319 Alpha virt. eigenvalues -- 0.18831 0.19553 0.19846 0.20054 0.20360 Alpha virt. eigenvalues -- 0.21183 0.21330 0.21491 0.21938 0.22738 Alpha virt. eigenvalues -- 0.22950 0.23215 0.23694 0.24407 0.24723 Alpha virt. eigenvalues -- 0.24999 0.25583 0.25877 0.27036 0.27180 Alpha virt. eigenvalues -- 0.27681 0.27999 0.28462 0.29132 0.29543 Alpha virt. eigenvalues -- 0.30364 0.30631 0.31051 0.32119 0.32246 Alpha virt. eigenvalues -- 0.32524 0.33472 0.33510 0.33715 0.34169 Alpha virt. eigenvalues -- 0.34717 0.35125 0.35278 0.35526 0.36199 Alpha virt. eigenvalues -- 0.36634 0.37041 0.37393 0.37683 0.38328 Alpha virt. eigenvalues -- 0.38539 0.38768 0.39288 0.39613 0.39698 Alpha virt. eigenvalues -- 0.40281 0.40586 0.40979 0.41188 0.41597 Alpha virt. eigenvalues -- 0.42292 0.42469 0.42849 0.42915 0.43388 Alpha virt. eigenvalues -- 0.43841 0.44159 0.44368 0.44710 0.45147 Alpha virt. eigenvalues -- 0.45545 0.45897 0.46385 0.46538 0.47096 Alpha virt. eigenvalues -- 0.47147 0.47669 0.48217 0.48383 0.49018 Alpha virt. eigenvalues -- 0.49366 0.49752 0.50066 0.50334 0.51005 Alpha virt. eigenvalues -- 0.51501 0.52074 0.52518 0.53340 0.53842 Alpha virt. eigenvalues -- 0.54105 0.55241 0.55608 0.57135 0.57954 Alpha virt. eigenvalues -- 0.58198 0.58869 0.59603 0.59844 0.60394 Alpha virt. eigenvalues -- 0.60639 0.61207 0.61582 0.62190 0.62499 Alpha virt. eigenvalues -- 0.63304 0.63963 0.64558 0.65204 0.66035 Alpha virt. eigenvalues -- 0.66519 0.66856 0.67159 0.67690 0.68024 Alpha virt. eigenvalues -- 0.68114 0.68749 0.69423 0.70672 0.71222 Alpha virt. eigenvalues -- 0.71876 0.72146 0.72645 0.73526 0.74238 Alpha virt. eigenvalues -- 0.74702 0.75078 0.76159 0.76371 0.76839 Alpha virt. eigenvalues -- 0.77570 0.78403 0.78798 0.79159 0.79936 Alpha virt. eigenvalues -- 0.80223 0.81117 0.81588 0.82113 0.83104 Alpha virt. eigenvalues -- 0.83547 0.84411 0.85038 0.85572 0.86407 Alpha virt. eigenvalues -- 0.86791 0.87850 0.88162 0.89138 0.89578 Alpha virt. eigenvalues -- 0.90429 0.90975 0.91563 0.91980 0.92345 Alpha virt. eigenvalues -- 0.92953 0.93472 0.94438 0.94512 0.94950 Alpha virt. eigenvalues -- 0.95439 0.96147 0.96438 0.97204 0.97633 Alpha virt. eigenvalues -- 0.98046 0.98673 0.99188 0.99775 1.00329 Alpha virt. eigenvalues -- 1.00534 1.01485 1.02065 1.02201 1.03822 Alpha virt. eigenvalues -- 1.03903 1.04524 1.04751 1.05173 1.06550 Alpha virt. eigenvalues -- 1.06864 1.07308 1.07813 1.08310 1.08821 Alpha virt. eigenvalues -- 1.09578 1.10504 1.11151 1.11875 1.13179 Alpha virt. eigenvalues -- 1.13707 1.14119 1.15240 1.15611 1.16333 Alpha virt. eigenvalues -- 1.17085 1.17559 1.18201 1.18758 1.19272 Alpha virt. eigenvalues -- 1.19603 1.20026 1.21224 1.21317 1.21878 Alpha virt. eigenvalues -- 1.22348 1.23730 1.24105 1.24576 1.25207 Alpha virt. eigenvalues -- 1.25784 1.26815 1.26949 1.28055 1.29395 Alpha virt. eigenvalues -- 1.29898 1.30084 1.30520 1.31513 1.31909 Alpha virt. eigenvalues -- 1.32135 1.32651 1.33068 1.34137 1.34215 Alpha virt. eigenvalues -- 1.35042 1.35571 1.35700 1.36628 1.37007 Alpha virt. eigenvalues -- 1.37570 1.38084 1.38797 1.38912 1.39229 Alpha virt. eigenvalues -- 1.39816 1.40307 1.41194 1.42032 1.43064 Alpha virt. eigenvalues -- 1.43410 1.43733 1.44390 1.45300 1.45471 Alpha virt. eigenvalues -- 1.46085 1.47398 1.47554 1.48096 1.49342 Alpha virt. eigenvalues -- 1.49569 1.50430 1.50525 1.51507 1.52040 Alpha virt. eigenvalues -- 1.52656 1.53048 1.53297 1.54090 1.54956 Alpha virt. eigenvalues -- 1.55440 1.56624 1.57412 1.57508 1.58390 Alpha virt. eigenvalues -- 1.59383 1.59450 1.59646 1.61702 1.62390 Alpha virt. eigenvalues -- 1.63443 1.64252 1.64432 1.65024 1.65615 Alpha virt. eigenvalues -- 1.66500 1.67096 1.67626 1.68254 1.68926 Alpha virt. eigenvalues -- 1.70011 1.72214 1.72983 1.73163 1.73394 Alpha virt. eigenvalues -- 1.74785 1.76211 1.76636 1.77862 1.78826 Alpha virt. eigenvalues -- 1.80080 1.81094 1.81570 1.82248 1.83457 Alpha virt. eigenvalues -- 1.83657 1.84383 1.85162 1.85552 1.86731 Alpha virt. eigenvalues -- 1.87441 1.88061 1.88900 1.89804 1.90289 Alpha virt. eigenvalues -- 1.90571 1.91387 1.92712 1.93695 1.94354 Alpha virt. eigenvalues -- 1.96378 1.96865 1.97451 1.97970 1.99594 Alpha virt. eigenvalues -- 2.00168 2.00532 2.02402 2.03236 2.03993 Alpha virt. eigenvalues -- 2.04212 2.04924 2.06460 2.07333 2.08462 Alpha virt. eigenvalues -- 2.09424 2.10931 2.11720 2.11962 2.13312 Alpha virt. eigenvalues -- 2.13972 2.14975 2.15749 2.16454 2.16835 Alpha virt. eigenvalues -- 2.17319 2.18139 2.18571 2.18797 2.19404 Alpha virt. eigenvalues -- 2.21011 2.21631 2.22303 2.23084 2.24115 Alpha virt. eigenvalues -- 2.25054 2.25949 2.26739 2.27732 2.28098 Alpha virt. eigenvalues -- 2.29070 2.30563 2.31016 2.31754 2.33257 Alpha virt. eigenvalues -- 2.33892 2.34078 2.35139 2.36750 2.37061 Alpha virt. eigenvalues -- 2.37485 2.38654 2.40443 2.41598 2.42106 Alpha virt. eigenvalues -- 2.43364 2.45331 2.46318 2.48283 2.49564 Alpha virt. eigenvalues -- 2.50106 2.50573 2.52379 2.53768 2.54384 Alpha virt. eigenvalues -- 2.55132 2.56978 2.57411 2.58303 2.59859 Alpha virt. eigenvalues -- 2.60810 2.61970 2.63178 2.64412 2.64744 Alpha virt. eigenvalues -- 2.65601 2.66337 2.66506 2.67566 2.68565 Alpha virt. eigenvalues -- 2.68780 2.70445 2.70699 2.71084 2.71991 Alpha virt. eigenvalues -- 2.72451 2.73525 2.74068 2.74259 2.74979 Alpha virt. eigenvalues -- 2.76116 2.76277 2.76454 2.76837 2.77957 Alpha virt. eigenvalues -- 2.78407 2.78755 2.80167 2.80284 2.81353 Alpha virt. eigenvalues -- 2.82273 2.82878 2.83549 2.84295 2.84729 Alpha virt. eigenvalues -- 2.85238 2.85583 2.86082 2.86307 2.86797 Alpha virt. eigenvalues -- 2.87822 2.88386 2.89563 2.90163 2.91104 Alpha virt. eigenvalues -- 2.91509 2.91997 2.92292 2.93029 2.93455 Alpha virt. eigenvalues -- 2.95351 2.95703 2.96334 2.96576 2.97513 Alpha virt. eigenvalues -- 2.97975 2.98478 2.98616 2.99663 3.00578 Alpha virt. eigenvalues -- 3.00981 3.01515 3.02015 3.02367 3.03137 Alpha virt. eigenvalues -- 3.03364 3.03625 3.03756 3.04776 3.05168 Alpha virt. eigenvalues -- 3.05888 3.06471 3.06940 3.07042 3.07644 Alpha virt. eigenvalues -- 3.08057 3.09479 3.09920 3.10245 3.11003 Alpha virt. eigenvalues -- 3.12336 3.12413 3.13296 3.13493 3.13929 Alpha virt. eigenvalues -- 3.14224 3.15253 3.15856 3.16190 3.16709 Alpha virt. eigenvalues -- 3.17371 3.17577 3.18060 3.19548 3.20567 Alpha virt. eigenvalues -- 3.20663 3.21151 3.21204 3.22512 3.22705 Alpha virt. eigenvalues -- 3.23591 3.24319 3.24871 3.25249 3.26631 Alpha virt. eigenvalues -- 3.26937 3.27482 3.27723 3.28319 3.28663 Alpha virt. eigenvalues -- 3.29202 3.29914 3.30120 3.31092 3.31301 Alpha virt. eigenvalues -- 3.32433 3.33794 3.33919 3.34513 3.35172 Alpha virt. eigenvalues -- 3.35725 3.36216 3.37119 3.37310 3.38313 Alpha virt. eigenvalues -- 3.38726 3.39535 3.40120 3.40674 3.41569 Alpha virt. eigenvalues -- 3.42503 3.42949 3.44279 3.44600 3.44840 Alpha virt. eigenvalues -- 3.45106 3.45475 3.45879 3.46371 3.47378 Alpha virt. eigenvalues -- 3.48412 3.49059 3.49767 3.50201 3.50339 Alpha virt. eigenvalues -- 3.50928 3.51464 3.51969 3.52627 3.52791 Alpha virt. eigenvalues -- 3.54047 3.54813 3.55106 3.56186 3.56827 Alpha virt. eigenvalues -- 3.58465 3.58884 3.59354 3.59640 3.60714 Alpha virt. eigenvalues -- 3.61439 3.61938 3.62621 3.63355 3.64737 Alpha virt. eigenvalues -- 3.65169 3.65804 3.67075 3.67528 3.68026 Alpha virt. eigenvalues -- 3.69135 3.69232 3.70582 3.70981 3.71710 Alpha virt. eigenvalues -- 3.72108 3.73166 3.73658 3.74516 3.75791 Alpha virt. eigenvalues -- 3.76055 3.76748 3.77454 3.77574 3.78363 Alpha virt. eigenvalues -- 3.79219 3.79810 3.80180 3.80638 3.81159 Alpha virt. eigenvalues -- 3.81616 3.82467 3.83087 3.84375 3.85335 Alpha virt. eigenvalues -- 3.85737 3.86109 3.86341 3.87199 3.87325 Alpha virt. eigenvalues -- 3.87823 3.88489 3.88686 3.89533 3.90556 Alpha virt. eigenvalues -- 3.91351 3.91506 3.91903 3.92996 3.94416 Alpha virt. eigenvalues -- 3.94971 3.96270 3.96696 3.97446 3.97649 Alpha virt. eigenvalues -- 3.98356 3.99099 4.00015 4.01215 4.02183 Alpha virt. eigenvalues -- 4.02756 4.03078 4.04236 4.05103 4.05387 Alpha virt. eigenvalues -- 4.06479 4.06913 4.07514 4.08845 4.09350 Alpha virt. eigenvalues -- 4.09496 4.10027 4.10766 4.11809 4.12304 Alpha virt. eigenvalues -- 4.12780 4.13698 4.14340 4.15217 4.16041 Alpha virt. eigenvalues -- 4.17026 4.17659 4.18739 4.19703 4.19970 Alpha virt. eigenvalues -- 4.20572 4.20750 4.21397 4.22304 4.22966 Alpha virt. eigenvalues -- 4.23033 4.23860 4.24628 4.24914 4.25345 Alpha virt. eigenvalues -- 4.25916 4.27343 4.27534 4.28135 4.28536 Alpha virt. eigenvalues -- 4.29362 4.29936 4.30800 4.32088 4.32809 Alpha virt. eigenvalues -- 4.33446 4.33801 4.34621 4.35649 4.37465 Alpha virt. eigenvalues -- 4.38157 4.38387 4.38757 4.40282 4.41733 Alpha virt. eigenvalues -- 4.43712 4.43922 4.44424 4.45359 4.47355 Alpha virt. eigenvalues -- 4.48326 4.48984 4.49448 4.50602 4.51947 Alpha virt. eigenvalues -- 4.52119 4.52467 4.53037 4.53674 4.55037 Alpha virt. eigenvalues -- 4.56087 4.57772 4.59520 4.60871 4.61090 Alpha virt. eigenvalues -- 4.61653 4.63916 4.64629 4.65501 4.66298 Alpha virt. eigenvalues -- 4.67957 4.68576 4.68731 4.70249 4.70765 Alpha virt. eigenvalues -- 4.70914 4.71559 4.72498 4.72885 4.73539 Alpha virt. eigenvalues -- 4.74625 4.75984 4.76604 4.77402 4.79735 Alpha virt. eigenvalues -- 4.80458 4.80974 4.81505 4.82964 4.85763 Alpha virt. eigenvalues -- 4.86778 4.88921 4.89840 4.90077 4.90855 Alpha virt. eigenvalues -- 4.91634 4.93412 4.93946 4.95521 4.95850 Alpha virt. eigenvalues -- 4.96684 4.97288 4.98273 4.99659 5.00079 Alpha virt. eigenvalues -- 5.02034 5.02190 5.03274 5.04350 5.05482 Alpha virt. eigenvalues -- 5.07653 5.10245 5.11624 5.11753 5.13027 Alpha virt. eigenvalues -- 5.14198 5.14699 5.16849 5.17133 5.18434 Alpha virt. eigenvalues -- 5.19273 5.19968 5.21945 5.23096 5.24849 Alpha virt. eigenvalues -- 5.25684 5.26404 5.26844 5.29485 5.29993 Alpha virt. eigenvalues -- 5.30211 5.31709 5.32104 5.33615 5.34191 Alpha virt. eigenvalues -- 5.35248 5.36433 5.37610 5.38513 5.40316 Alpha virt. eigenvalues -- 5.42279 5.42820 5.44637 5.45452 5.47972 Alpha virt. eigenvalues -- 5.50523 5.51861 5.52337 5.53272 5.54543 Alpha virt. eigenvalues -- 5.54829 5.55777 5.57906 5.58950 5.60559 Alpha virt. eigenvalues -- 5.61110 5.63980 5.64455 5.66474 5.68598 Alpha virt. eigenvalues -- 5.69432 5.70780 5.73260 5.75367 5.76466 Alpha virt. eigenvalues -- 5.79282 5.81822 5.84522 5.87291 5.89153 Alpha virt. eigenvalues -- 5.93550 5.94748 5.98674 6.00955 6.05896 Alpha virt. eigenvalues -- 6.06301 6.09541 6.10351 6.20545 6.21636 Alpha virt. eigenvalues -- 6.25472 6.31583 6.32697 6.41999 6.43296 Alpha virt. eigenvalues -- 6.49529 6.58380 6.66455 6.68382 6.78658 Alpha virt. eigenvalues -- 6.81926 6.84457 6.86040 6.89601 6.90595 Alpha virt. eigenvalues -- 6.91218 6.92868 7.14809 7.16612 7.26593 Alpha virt. eigenvalues -- 7.28441 7.41519 7.47098 7.49036 7.57471 Alpha virt. eigenvalues -- 8.13109 8.13209 8.16931 8.19503 8.27232 Alpha virt. eigenvalues -- 10.78269 10.82036 10.96982 22.65515 22.80061 Alpha virt. eigenvalues -- 23.01133 23.06102 23.11609 23.13741 23.14839 Alpha virt. eigenvalues -- 23.20308 23.22412 23.25735 23.27880 23.31651 Alpha virt. eigenvalues -- 23.35328 23.41217 23.49436 23.55490 24.02259 Alpha virt. eigenvalues -- 24.05865 24.82114 44.24572 44.31293 44.42747 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.335326 0.021318 0.263126 -0.273506 0.143857 0.302035 2 C 0.021318 6.442660 -0.462002 0.347479 -0.295312 0.158210 3 C 0.263126 -0.462002 5.898551 -0.028584 0.303202 -0.281211 4 C -0.273506 0.347479 -0.028584 5.506374 0.119820 0.171817 5 C 0.143857 -0.295312 0.303202 0.119820 5.264452 0.277119 6 C 0.302035 0.158210 -0.281211 0.171817 0.277119 5.161337 7 C -0.064553 0.255059 -0.058247 0.004563 -0.003499 0.005240 8 O 0.035140 -0.134553 0.006630 -0.000533 0.000495 0.001457 9 C -0.008601 0.024203 0.000693 0.000249 -0.000174 0.000055 10 C 0.003109 -0.026865 0.004670 -0.000717 0.000409 -0.000711 11 C 0.037614 -0.018890 -0.066930 0.004752 -0.002144 0.002809 12 C -0.011168 -0.012279 -0.009115 -0.000475 0.001040 -0.001174 13 O 0.005062 -0.164084 0.373584 -0.078503 0.011989 -0.001914 14 H 0.437586 -0.066974 0.017902 -0.007613 0.013603 -0.036550 15 H -0.013561 0.045370 -0.114071 0.455656 -0.078595 0.025070 16 H 0.009482 -0.004530 0.012006 -0.037427 0.427199 -0.037819 17 H -0.000194 0.000491 -0.000003 -0.000012 0.000002 0.000000 18 H 0.002229 -0.001940 0.001660 -0.000098 -0.000031 0.000390 19 H -0.001950 0.006927 -0.000294 0.000036 -0.000033 -0.000248 20 H -0.000763 0.009645 -0.000892 0.000097 -0.000010 0.000025 21 H -0.044605 0.012397 -0.004880 0.012197 -0.040043 0.434420 22 H 0.000956 -0.003261 0.000385 -0.000021 0.000006 0.000024 23 H -0.002667 0.012539 -0.007582 0.005137 -0.000994 0.000921 24 C 0.002329 -0.035907 0.026461 -0.003671 0.001307 -0.000847 25 C -0.000104 0.001691 -0.001904 0.000256 -0.000078 0.000062 26 C -0.000090 -0.001028 0.002497 0.000287 -0.000021 0.000001 27 C 0.000051 -0.001012 0.000458 -0.000354 0.000083 -0.000022 28 H -0.000121 -0.000083 0.000109 0.001571 -0.000198 0.000048 29 C 0.000014 -0.000182 -0.000070 -0.000051 0.000004 -0.000002 30 H 0.000007 -0.000193 0.000164 0.000007 -0.000000 0.000000 31 C -0.000004 0.000085 0.000044 0.000035 -0.000004 0.000001 32 H 0.000000 -0.000004 0.000001 -0.000004 0.000001 -0.000000 33 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 34 H 0.001253 0.008566 -0.027596 -0.014077 0.004295 -0.000880 35 Cl -0.000529 0.000981 -0.005663 -0.006137 -0.005778 0.000619 36 H 0.004452 -0.072889 0.003488 0.000459 -0.000424 0.000617 37 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 40 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.064553 0.035140 -0.008601 0.003109 0.037614 -0.011168 2 C 0.255059 -0.134553 0.024203 -0.026865 -0.018890 -0.012279 3 C -0.058247 0.006630 0.000693 0.004670 -0.066930 -0.009115 4 C 0.004563 -0.000533 0.000249 -0.000717 0.004752 -0.000475 5 C -0.003499 0.000495 -0.000174 0.000409 -0.002144 0.001040 6 C 0.005240 0.001457 0.000055 -0.000711 0.002809 -0.001174 7 C 4.796064 0.329365 -0.042143 -0.012747 0.273712 -0.043453 8 O 0.329365 8.044823 0.283760 -0.064426 -0.079174 0.016378 9 C -0.042143 0.283760 4.721951 0.285459 -0.070442 0.005999 10 C -0.012747 -0.064426 0.285459 4.990416 0.291656 -0.026122 11 C 0.273712 -0.079174 -0.070442 0.291656 5.132976 0.123686 12 C -0.043453 0.016378 0.005999 -0.026122 0.123686 5.535997 13 O 0.005311 -0.000156 0.000225 0.001362 0.021755 -0.015427 14 H -0.010899 0.025685 -0.002962 0.000459 0.003083 -0.000134 15 H -0.000951 0.000009 -0.000001 -0.000022 0.000620 0.000655 16 H 0.000210 0.000001 0.000000 0.000002 -0.000023 -0.000002 17 H 0.007410 0.004585 -0.020655 0.409058 -0.026764 0.000001 18 H -0.012022 0.005408 -0.031018 0.419004 -0.031894 0.003393 19 H 0.014556 -0.044990 0.411545 -0.021940 -0.001365 -0.000629 20 H -0.022152 0.005000 0.002167 -0.036703 0.443947 -0.038848 21 H -0.000359 -0.000128 0.000020 -0.000020 0.000004 0.000001 22 H -0.025939 -0.037097 0.415204 -0.042417 0.017654 0.001218 23 H -0.009426 0.000158 0.000152 -0.005594 -0.032733 0.411077 24 C 0.020903 -0.000863 0.001417 0.005329 -0.029465 0.117183 25 C -0.000938 0.000054 -0.000021 0.001627 0.011611 -0.008441 26 C -0.002463 0.000045 -0.000183 -0.001857 -0.024613 -0.090775 27 C 0.000214 -0.000000 -0.000002 0.000071 -0.003395 -0.034814 28 H 0.000162 0.000002 0.000011 0.000098 0.000831 -0.008045 29 C -0.000146 -0.000002 -0.000055 0.000404 -0.002169 0.015631 30 H -0.000854 -0.000060 0.000028 -0.000251 -0.000454 -0.002428 31 C -0.000029 0.000000 -0.000002 0.000087 -0.000201 -0.001422 32 H -0.000000 -0.000000 0.000000 -0.000003 0.000016 -0.000610 33 H 0.000003 0.000000 0.000001 -0.000009 0.000138 -0.000666 34 H -0.004728 -0.000004 -0.000021 0.000018 -0.000976 0.003471 35 Cl 0.000968 -0.000000 0.000002 0.000002 0.000210 -0.014594 36 H 0.383972 -0.025036 0.001555 0.007655 -0.005528 -0.000719 37 O 0.000000 0.000000 -0.000000 -0.000000 -0.000004 0.000077 38 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000077 39 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000001 40 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000007 41 H 0.000000 -0.000000 0.000000 -0.000000 0.000001 -0.000007 13 14 15 16 17 18 1 C 0.005062 0.437586 -0.013561 0.009482 -0.000194 0.002229 2 C -0.164084 -0.066974 0.045370 -0.004530 0.000491 -0.001940 3 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-0.036703 -0.000020 -0.042417 -0.005594 0.005329 11 C -0.001365 0.443947 0.000004 0.017654 -0.032733 -0.029465 12 C -0.000629 -0.038848 0.000001 0.001218 0.411077 0.117183 13 O 0.000007 -0.001037 0.000012 -0.000012 -0.015506 0.012390 14 H -0.002941 -0.000110 -0.004012 0.000778 -0.000091 0.000089 15 H 0.000000 0.000000 0.000010 0.000000 0.000161 -0.001547 16 H -0.000000 -0.000000 -0.003893 0.000000 0.000000 0.000017 17 H 0.002517 -0.005043 0.000000 -0.006055 0.000208 -0.000013 18 H -0.013016 0.004444 -0.000010 0.008036 0.001094 -0.001049 19 H 0.606584 0.000395 0.000011 -0.052014 -0.000042 0.000005 20 H 0.000395 0.570441 -0.000000 -0.000634 0.002340 -0.004573 21 H 0.000011 -0.000000 0.493928 -0.000001 -0.000000 -0.000005 22 H -0.052014 -0.000634 -0.000001 0.627221 0.000040 -0.000273 23 H -0.000042 0.002340 -0.000000 0.000040 0.478618 -0.017880 24 C 0.000005 -0.004573 -0.000005 -0.000273 -0.017880 5.439142 25 C -0.000006 0.000864 0.000000 0.000020 -0.009081 0.157408 26 C -0.000029 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-0.000104 -0.000090 0.000051 -0.000121 0.000014 0.000007 2 C 0.001691 -0.001028 -0.001012 -0.000083 -0.000182 -0.000193 3 C -0.001904 0.002497 0.000458 0.000109 -0.000070 0.000164 4 C 0.000256 0.000287 -0.000354 0.001571 -0.000051 0.000007 5 C -0.000078 -0.000021 0.000083 -0.000198 0.000004 -0.000000 6 C 0.000062 0.000001 -0.000022 0.000048 -0.000002 0.000000 7 C -0.000938 -0.002463 0.000214 0.000162 -0.000146 -0.000854 8 O 0.000054 0.000045 -0.000000 0.000002 -0.000002 -0.000060 9 C -0.000021 -0.000183 -0.000002 0.000011 -0.000055 0.000028 10 C 0.001627 -0.001857 0.000071 0.000098 0.000404 -0.000251 11 C 0.011611 -0.024613 -0.003395 0.000831 -0.002169 -0.000454 12 C -0.008441 -0.090775 -0.034814 -0.008045 0.015631 -0.002428 13 O 0.004901 -0.002007 0.000464 -0.000535 -0.000108 -0.000015 14 H -0.000001 0.000004 0.000000 0.000000 0.000000 0.000001 15 H 0.000530 0.000009 -0.000225 0.000160 -0.000008 0.000000 16 H -0.000002 0.000000 0.000000 -0.000002 0.000000 0.000000 17 H 0.000222 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0.000019 0.430794 -0.002605 34 H -0.001177 0.000073 0.001187 -0.001118 0.000071 0.000042 35 Cl -0.041029 0.000786 0.028460 0.014604 0.001029 0.000018 36 H 0.000020 0.001170 -0.000023 0.000002 0.000037 0.000343 37 O 0.001604 0.013230 -0.049771 -0.000136 -0.081268 -0.000067 38 C -0.000269 -0.005774 0.001808 0.000023 -0.007393 -0.000076 39 H 0.000109 0.000500 -0.001090 0.000000 -0.000900 0.000002 40 H -0.000383 -0.002453 0.002582 -0.000002 0.004343 -0.000027 41 H -0.000083 -0.001465 0.001431 -0.000002 0.003624 0.000000 31 32 33 34 35 36 1 C -0.000004 0.000000 0.000000 0.001253 -0.000529 0.004452 2 C 0.000085 -0.000004 0.000000 0.008566 0.000981 -0.072889 3 C 0.000044 0.000001 -0.000002 -0.027596 -0.005663 0.003488 4 C 0.000035 -0.000004 -0.000000 -0.014077 -0.006137 0.000459 5 C -0.000004 0.000001 0.000000 0.004295 -0.005778 -0.000424 6 C 0.000001 -0.000000 -0.000000 -0.000880 0.000619 0.000617 7 C -0.000029 -0.000000 0.000003 -0.004728 0.000968 0.383972 8 O 0.000000 -0.000000 0.000000 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0.000636 0.023820 -0.000119 25 C 0.094710 -0.034292 -0.000086 -0.001177 -0.041029 0.000020 26 C 0.130099 -0.006160 -0.022746 0.000073 0.000786 0.001170 27 C 0.246402 0.440276 0.003334 0.001187 0.028460 -0.000023 28 H 0.015922 -0.007231 0.000019 -0.001118 0.014604 0.000002 29 C 0.190749 0.016317 0.430794 0.000071 0.001029 0.000037 30 H 0.000927 0.000054 -0.002605 0.000042 0.000018 0.000343 31 C 4.912145 -0.070334 -0.037400 -0.000310 -0.005694 0.000011 32 H -0.070334 0.484090 -0.000012 0.000024 0.000901 0.000000 33 H -0.037400 -0.000012 0.469168 0.000000 0.000010 -0.000002 34 H -0.000310 0.000024 0.000000 0.393097 0.088196 0.000233 35 Cl -0.005694 0.000901 0.000010 0.088196 17.757248 0.000019 36 H 0.000011 0.000000 -0.000002 0.000233 0.000019 0.584721 37 O 0.405268 0.010447 -0.007632 0.000000 -0.000005 0.000000 38 C -0.055271 -0.000446 0.003514 -0.000000 -0.000009 0.000000 39 H 0.003130 -0.000213 -0.000494 -0.000000 0.000000 0.000000 40 H -0.008210 0.000159 0.001452 0.000000 0.000000 0.000000 41 H -0.007339 0.000124 0.001009 -0.000000 -0.000000 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 0.000000 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 8 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 9 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 C -0.000000 0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000000 -0.000000 -0.000000 0.000001 12 C 0.000077 0.000077 -0.000001 0.000007 -0.000007 13 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 0.000000 0.000000 17 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 -0.000000 -0.000000 0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.002008 0.000754 -0.000076 0.000369 0.000148 25 C 0.001604 -0.000269 0.000109 -0.000383 -0.000083 26 C 0.013230 -0.005774 0.000500 -0.002453 -0.001465 27 C -0.049771 0.001808 -0.001090 0.002582 0.001431 28 H -0.000136 0.000023 0.000000 -0.000002 -0.000002 29 C -0.081268 -0.007393 -0.000900 0.004343 0.003624 30 H -0.000067 -0.000076 0.000002 -0.000027 0.000000 31 C 0.405268 -0.055271 0.003130 -0.008210 -0.007339 32 H 0.010447 -0.000446 -0.000213 0.000159 0.000124 33 H -0.007632 0.003514 -0.000494 0.001452 0.001009 34 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000005 -0.000009 0.000000 0.000000 -0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.808802 0.229935 -0.027132 -0.036283 -0.036060 38 C 0.229935 4.764350 0.404155 0.409057 0.409894 39 H -0.027132 0.404155 0.516623 -0.018769 -0.018466 40 H -0.036283 0.409057 -0.018769 0.539232 -0.031526 41 H -0.036060 0.409894 -0.018466 -0.031526 0.536985 Mulliken charges: 1 1 C -0.182532 2 C -0.045635 3 C 0.153417 4 C -0.179007 5 C -0.141542 6 C -0.180900 7 C 0.217837 8 O -0.371972 9 C 0.021582 10 C -0.180490 11 C 0.030091 12 C 0.085460 13 O -0.389828 14 H 0.148627 15 H 0.108161 16 H 0.148396 17 H 0.110980 18 H 0.103680 19 H 0.098307 20 H 0.083951 21 H 0.144947 22 H 0.092993 23 H 0.176091 24 C -0.000200 25 C -0.058012 26 C -0.144545 27 C -0.187735 28 H 0.139680 29 C -0.147866 30 H 0.161338 31 C 0.313775 32 H 0.153124 33 H 0.154762 34 H 0.231521 35 Cl -0.824717 36 H 0.114781 37 O -0.228997 38 C -0.154329 39 H 0.142620 40 H 0.140452 41 H 0.141731 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033904 2 C -0.045635 3 C 0.153417 4 C -0.070846 5 C 0.006854 6 C -0.035953 7 C 0.332618 8 O -0.371972 9 C 0.212882 10 C 0.034171 11 C 0.114042 12 C 0.261551 13 O -0.158307 24 C -0.000200 25 C 0.081668 26 C 0.016793 27 C -0.034611 29 C 0.006896 31 C 0.313775 35 Cl -0.824717 37 O -0.228997 38 C 0.270475 Electronic spatial extent (au): = 8791.5371 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.4102 Y= 16.9359 Z= 3.5183 Tot= 19.2337 Quadrupole moment (field-independent basis, Debye-Ang): XX= -91.1710 YY= -178.5464 ZZ= -136.5285 XY= -14.2262 XZ= 13.0434 YZ= -12.8989 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.2443 YY= -43.1311 ZZ= -1.1132 XY= -14.2262 XZ= 13.0434 YZ= -12.8989 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -371.3481 YYY= 424.4913 ZZZ= 29.8079 XYY= 42.1460 XXY= 86.6674 XXZ= 2.2955 XZZ= -27.3686 YZZ= 68.8933 YYZ= 54.9778 XYZ= 20.4406 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5933.5124 YYYY= -4053.7923 ZZZZ= -603.1384 XXXY= -170.8733 XXXZ= 413.9208 YYYX= -188.3144 YYYZ= -125.7322 ZZZX= -30.1162 ZZZY= 10.0809 XXYY= -1848.6556 XXZZ= -1399.2144 YYZZ= -673.2806 XXYZ= -31.4981 YYXZ= 10.9304 ZZXY= -7.0068 N-N= 1.899657356023D+03 E-N=-7.044761541880D+03 KE= 1.378343557545D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 592.164 32.628 367.051 28.440 -34.209 284.278 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53933 LenP2D= 109316. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009455 0.000021630 -0.000023089 2 6 -0.000008560 -0.000002936 -0.000018277 3 6 0.000005703 -0.000006226 0.000011019 4 6 0.000018787 0.000016767 0.000026634 5 6 0.000016772 0.000042406 0.000019957 6 6 -0.000000748 0.000045823 -0.000006336 7 6 -0.000018167 -0.000006249 -0.000037809 8 8 -0.000128763 0.000070807 -0.000007248 9 6 0.000079755 -0.000014023 -0.000036810 10 6 0.000028834 -0.000048827 0.000011273 11 6 -0.000006157 0.000012046 0.000006919 12 6 -0.000012315 -0.000002667 -0.000002636 13 8 0.000006904 -0.000041070 0.000018141 14 1 -0.000019852 0.000025111 -0.000043051 15 1 0.000032067 0.000010649 0.000046167 16 1 0.000025575 0.000056953 0.000034089 17 1 0.000079490 -0.000050866 0.000044659 18 1 0.000035768 -0.000055412 -0.000029775 19 1 0.000017420 -0.000117612 -0.000054133 20 1 0.000003659 0.000016501 0.000036793 21 1 0.000000010 0.000065081 -0.000010364 22 1 0.000071685 -0.000046817 0.000103280 23 1 -0.000016620 -0.000013207 -0.000015779 24 6 -0.000016232 -0.000001929 -0.000008586 25 6 -0.000012292 -0.000014799 -0.000030331 26 6 -0.000008436 0.000015623 0.000006529 27 6 -0.000017794 -0.000012792 -0.000032995 28 1 -0.000017745 -0.000025649 -0.000041476 29 6 -0.000016040 0.000016346 0.000003860 30 1 -0.000012997 0.000024033 0.000024066 31 6 -0.000010921 0.000004413 -0.000016943 32 1 -0.000014083 -0.000021496 -0.000049197 33 1 -0.000009441 0.000029705 0.000017107 34 1 0.000016352 -0.000029108 0.000027958 35 17 0.000032781 -0.000041533 0.000068405 36 1 -0.000047926 -0.000029226 0.000000666 37 8 -0.000015066 0.000008779 -0.000026207 38 6 -0.000011905 0.000025664 -0.000009318 39 1 -0.000013000 0.000019955 -0.000015641 40 1 -0.000011522 0.000010300 0.000012441 41 1 -0.000015526 0.000043854 -0.000003958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128763 RMS 0.000034286 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 40 Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 6.19464 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.044849 -0.217502 0.326057 2 6 0 2.847290 -0.300642 -0.373732 3 6 0 2.210972 -1.544924 -0.483911 4 6 0 2.763729 -2.681031 0.102794 5 6 0 3.964301 -2.576037 0.794632 6 6 0 4.607658 -1.348164 0.910189 7 6 0 2.195695 0.886511 -1.034897 8 8 0 3.038961 2.034502 -0.993042 9 6 0 2.451424 3.085924 -0.219715 10 6 0 1.345280 2.433651 0.596500 11 6 0 0.842171 1.356894 -0.397460 12 6 0 0.055905 0.341930 0.302248 13 8 0 1.030658 -1.553943 -1.149794 14 1 0 4.534258 0.742240 0.404511 15 1 0 2.246548 -3.626076 0.014889 16 1 0 4.395503 -3.459704 1.245854 17 1 0 0.556312 3.124657 0.881779 18 1 0 1.746221 1.963992 1.494217 19 1 0 3.225456 3.535505 0.400920 20 1 0 0.264125 1.847511 -1.176101 21 1 0 5.540895 -1.270683 1.450468 22 1 0 2.045219 3.848961 -0.889244 23 1 0 0.604406 -0.263340 1.013252 24 6 0 -1.312078 0.159197 0.270858 25 6 0 -1.887615 -0.827516 1.129356 26 6 0 -2.182364 0.891413 -0.586661 27 6 0 -3.229416 -1.054120 1.140654 28 1 0 -1.234314 -1.401952 1.769512 29 6 0 -3.528272 0.662035 -0.589817 30 1 0 -1.777511 1.639022 -1.251219 31 6 0 -4.069482 -0.316320 0.277541 32 1 0 -3.675910 -1.797726 1.783639 33 1 0 -4.168987 1.223074 -1.249986 34 1 0 0.501949 -2.386956 -0.972828 35 17 0 -0.702598 -3.898796 -0.583773 36 1 0 1.994288 0.641251 -2.079027 37 8 0 -5.354438 -0.609552 0.342470 38 6 0 -6.300223 0.065943 -0.507960 39 1 0 -7.263858 -0.362786 -0.258871 40 1 0 -6.300558 1.134107 -0.299919 41 1 0 -6.066450 -0.120553 -1.554384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389519 0.000000 3 C 2.404413 1.401884 0.000000 4 C 2.785694 2.429056 1.393018 0.000000 5 C 2.405980 2.791095 2.402504 1.389618 0.000000 6 C 1.391532 2.417571 2.779628 2.414227 1.391019 7 C 2.547628 1.506999 2.493130 3.787395 4.297020 8 O 2.797026 2.423465 3.709053 4.849006 5.030816 9 C 3.708031 3.413101 4.644607 5.784402 5.947731 10 C 3.793339 3.267069 4.212573 5.330638 5.656456 11 C 3.641339 2.601633 3.209617 4.499720 5.161079 12 C 4.028052 2.943073 2.970283 4.063297 4.902299 13 O 3.612417 2.339485 1.355221 2.417196 3.664933 14 H 1.080177 2.130523 3.379064 3.865823 3.389397 15 H 3.866405 3.401533 2.140387 1.080885 2.158994 16 H 3.388342 3.872944 3.380923 2.139066 1.081852 17 H 4.862997 4.307848 5.138871 6.259833 6.642281 18 H 3.377455 3.135308 4.054809 4.954555 5.101094 19 H 3.842144 3.931808 5.255746 6.240784 6.168618 20 H 4.562306 3.454142 3.972148 5.328347 6.094495 21 H 2.147474 3.394730 3.860753 3.393812 2.149354 22 H 4.691652 4.257732 5.411633 6.643884 6.913676 23 H 3.508701 2.637356 2.542639 3.367022 4.084759 24 C 5.370439 4.234064 3.985673 4.970648 5.966240 25 C 6.017602 4.995618 4.462704 5.111198 6.116722 26 C 6.390691 5.173370 5.024709 6.140157 7.191152 27 C 7.367390 6.307730 5.698941 6.296172 7.361082 28 H 5.599647 4.739818 4.119266 4.516452 5.417977 29 C 7.678840 6.451452 6.149863 7.158567 8.278917 30 H 6.311447 5.091274 5.160841 6.412416 7.410847 31 C 8.115078 6.947384 6.444640 7.232922 8.361542 32 H 8.014472 7.031902 6.313563 6.713748 7.743173 33 H 8.486829 7.233096 6.996611 8.070600 9.206741 34 H 4.352674 3.195661 1.966931 2.521723 3.891985 35 Cl 6.076016 5.058907 3.746942 3.737612 5.042781 36 H 3.275162 2.126689 2.714905 4.048449 4.742342 37 O 9.407474 8.238733 7.667676 8.381712 9.534695 38 C 10.382506 9.155839 8.662327 9.490737 10.678823 39 H 11.324757 10.111992 9.550943 10.298425 11.492603 40 H 10.452087 9.259972 8.925089 9.842700 10.969528 41 H 10.285126 8.993394 8.467022 9.342074 10.590715 6 7 8 9 10 6 C 0.000000 7 C 3.820301 0.000000 8 O 4.186351 1.425038 0.000000 9 C 5.058376 2.359520 1.431336 0.000000 10 C 5.004361 2.403810 2.356803 1.521585 0.000000 11 C 4.817279 1.568316 2.374818 2.368719 1.549348 12 C 4.893308 2.581322 3.666224 3.679736 2.474746 13 O 4.132893 2.706719 4.115191 4.940849 4.364565 14 H 2.151950 2.749834 2.420539 3.196984 3.614873 15 H 3.400777 4.633365 5.803963 6.719222 6.153929 16 H 2.148553 5.378714 6.085981 6.983737 6.667619 17 H 6.034926 3.372020 3.296504 2.192314 1.086897 18 H 4.415800 2.785572 2.804034 2.166473 1.089600 19 H 5.100986 3.184203 2.056920 1.089236 2.188012 20 H 5.781974 2.162041 2.787148 2.689353 2.157445 21 H 1.081128 4.692642 4.811929 5.595924 5.661672 22 H 6.067468 2.969843 2.071366 1.093388 2.168053 23 H 4.148914 2.837124 3.902865 4.018613 2.827779 24 C 6.142000 3.812933 4.903648 4.792739 3.512939 25 C 6.519792 4.929026 6.080039 5.996854 4.622851 26 C 7.304838 4.400948 5.360414 5.140284 4.027734 27 C 7.845974 6.158807 7.306491 7.159785 5.778278 28 H 5.905080 4.986656 6.140180 6.138625 4.768869 29 C 8.513770 5.745632 6.721221 6.462893 5.319538 30 H 7.373287 4.049622 4.839573 4.587093 3.714476 31 C 8.761148 6.513198 7.594124 7.371889 6.081425 32 H 8.341613 7.044502 8.214951 8.087502 6.672795 33 H 9.397186 6.377202 7.258027 6.954244 5.939878 34 H 4.634834 3.686219 5.097660 5.858331 5.139285 35 Cl 6.077538 5.612734 7.026436 7.672464 6.759196 36 H 4.441046 1.091295 2.052281 3.105228 3.285172 37 O 10.005559 7.819197 8.900773 8.654714 7.362869 38 C 11.090208 8.551702 9.556719 9.262542 8.079578 39 H 11.969569 9.573197 10.603494 10.309309 9.092249 40 H 11.252342 8.531577 9.408387 8.967341 7.807126 41 H 11.023508 8.339489 9.373787 9.198751 8.129207 11 12 13 14 15 11 C 0.000000 12 C 1.462176 0.000000 13 O 3.012392 2.579322 0.000000 14 H 3.827854 4.497371 4.468057 0.000000 15 H 5.193486 4.541648 2.669946 4.946474 0.000000 16 H 6.206953 5.845932 4.548982 4.287592 2.482129 17 H 2.200716 2.886144 5.122654 4.661303 7.012901 18 H 2.182731 2.628506 4.458552 3.233154 5.804102 19 H 3.326230 4.500523 5.755374 3.084689 7.238475 20 H 1.086795 2.120294 3.486854 4.685509 5.942105 21 H 5.691837 5.831299 5.213812 2.481774 4.296683 22 H 2.810618 4.204318 5.503508 4.185789 7.532209 23 H 2.161435 1.082927 2.554626 4.101889 3.873158 24 C 2.553805 1.380491 3.231333 5.876857 5.201695 25 C 3.815042 2.414328 3.773398 6.650563 5.115201 26 C 3.065988 2.470210 4.076811 6.791000 6.354906 27 C 4.975601 3.666772 4.862531 8.002715 6.153738 28 H 4.076615 2.618903 3.698046 6.303746 4.487965 29 C 4.429515 3.707368 5.099802 8.124009 7.218180 30 H 2.769700 2.730774 4.253367 6.586660 6.746654 31 C 5.232553 4.177646 5.438789 8.669545 7.135524 32 H 5.926371 4.549625 5.551237 8.704038 6.445685 33 H 5.084920 4.586454 5.895605 8.872149 8.140838 34 H 3.803054 3.044929 1.002378 5.286629 2.356826 35 Cl 5.481178 4.398196 2.970335 7.066865 3.021628 36 H 2.160368 3.085027 2.571173 3.553817 4.760062 37 O 6.543116 5.493519 6.624815 9.980856 8.184236 38 C 7.258963 6.413499 7.535103 10.893849 9.324787 39 H 8.287594 7.374986 8.426838 11.868307 10.058421 40 H 7.146868 6.433877 7.854592 10.864760 9.788333 41 H 7.158936 6.414375 7.251706 10.814652 9.157360 16 17 18 19 20 16 H 0.000000 17 H 7.630579 0.000000 18 H 6.041263 1.771470 0.000000 19 H 7.142540 2.743055 2.419316 0.000000 20 H 7.148474 2.439537 3.056268 3.755769 0.000000 21 H 2.479033 6.669969 4.986440 5.437118 6.668306 22 H 7.968630 2.424456 3.053424 1.776439 2.694510 23 H 4.964198 3.390887 2.548740 4.655757 3.060188 24 C 6.828144 3.557817 3.755941 5.657349 2.725530 25 C 6.813190 4.653358 4.596782 6.760922 4.135321 26 C 8.096830 3.826753 4.573211 6.100087 2.692001 27 C 7.996080 5.644549 5.830178 7.954699 5.098201 28 H 6.016926 4.948191 4.504327 6.792723 4.634756 29 C 9.118368 4.991385 5.818812 7.406162 4.016386 30 H 8.386805 3.493354 4.478807 5.599633 2.053628 31 C 9.081545 5.796844 6.364160 8.250328 5.057212 32 H 8.258274 6.553999 6.605588 8.830862 6.129575 33 H 10.075123 5.521674 6.562720 7.921528 4.477484 34 H 4.607939 5.815531 5.154151 6.661848 4.246009 35 Cl 5.434240 7.284339 6.684837 8.465699 5.857086 36 H 5.799871 4.123282 3.818279 4.005324 2.294298 37 O 10.198079 7.012284 7.639961 9.528877 6.317552 38 C 11.397570 7.635390 8.506266 10.178530 6.834549 39 H 12.157130 8.638195 9.469358 11.209715 7.899194 40 H 11.743008 7.237082 8.286029 9.849001 6.661208 41 H 11.333302 7.767062 8.641593 10.174944 6.640222 21 22 23 24 25 21 H 0.000000 22 H 6.626067 0.000000 23 H 5.057156 4.754625 0.000000 24 C 7.099245 5.121684 2.098237 0.000000 25 C 7.448643 6.435166 2.557723 1.428937 0.000000 26 C 8.274859 5.168279 3.414566 1.424386 2.446692 27 C 8.778454 7.482144 3.916600 2.429993 1.360848 28 H 6.783988 6.737686 2.291126 2.165455 1.080083 29 C 9.494628 6.427283 4.528265 2.430046 2.804652 30 H 8.326138 4.430364 3.797413 2.173300 3.429733 31 C 9.728614 7.490029 4.731734 2.798113 2.397385 32 H 9.237872 8.471169 4.611826 3.421367 2.137146 33 H 10.382345 6.755870 5.487891 3.406865 3.882118 34 H 5.701702 6.424588 2.909426 3.364572 3.544157 35 Cl 7.072929 8.226273 4.180346 4.191559 3.711044 36 H 5.356422 3.421635 3.508881 4.084898 5.245966 37 O 10.971465 8.726419 6.006466 4.115431 3.561679 38 C 12.076178 9.170769 7.077882 5.049439 4.790634 39 H 12.950206 10.236948 7.971059 5.998063 5.571996 40 H 12.209295 8.796006 7.166296 5.114798 5.036353 41 H 12.045016 9.055309 7.149368 5.100374 5.016464 26 27 28 29 30 26 C 0.000000 27 C 2.804467 0.000000 28 H 3.421969 2.120585 0.000000 29 C 1.365318 2.455410 3.884420 0.000000 30 H 1.079103 3.883568 4.320579 2.111189 0.000000 31 C 2.401391 1.412453 3.382714 1.415061 3.378402 32 H 3.883358 1.079692 2.473505 3.421333 4.962411 33 H 2.120535 3.432720 4.961898 1.077545 2.427379 34 H 4.254687 4.490695 3.391942 5.068109 4.634862 35 Cl 5.013564 4.177397 3.472018 5.365227 5.680525 36 H 4.442314 6.366138 5.423081 5.719864 3.988393 37 O 3.630183 2.313105 4.431678 2.412669 4.515566 38 C 4.200518 3.660918 5.745000 2.836501 4.845816 39 H 5.244239 4.325892 6.445898 3.887723 5.923850 40 H 4.135292 4.036769 6.031663 2.827094 4.649501 41 H 4.128763 4.022877 6.003316 2.825806 4.645751 31 32 33 34 35 31 C 0.000000 32 H 2.148905 0.000000 33 H 2.170939 4.309436 0.000000 34 H 5.171938 5.039822 5.909888 0.000000 35 Cl 4.991183 4.342778 6.220390 1.971791 0.000000 36 H 6.575687 7.281479 6.245941 3.552575 5.488260 37 O 1.319588 2.511212 2.701801 6.259908 5.772060 38 C 2.395692 3.951165 2.536084 7.245851 6.859906 39 H 3.239435 4.370844 3.616005 8.056970 7.460501 40 H 2.723031 4.452599 2.335409 7.689265 7.533117 41 H 2.717012 4.435086 2.344858 6.972708 6.632354 36 37 38 39 40 36 H 0.000000 37 O 7.837852 0.000000 38 C 8.461568 1.440150 0.000000 39 H 9.488642 2.017025 1.083719 0.000000 40 H 8.497799 2.085223 1.088236 1.780540 0.000000 41 H 8.113636 2.084259 1.088316 1.780679 1.789598 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3881754 0.1585372 0.1213790 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1899.6136964812 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1899.5223780414 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53931 LenP2D= 109302. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.96D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000375 -0.000967 -0.000914 Rot= 1.000000 0.000774 0.000003 -0.000100 Ang= 0.09 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 27162243. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3005. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3009 2918. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3005. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3004 2917. Error on total polarization charges = 0.01954 SCF Done: E(RB3LYP) = -1383.68739788 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.60221739D+02 **** Warning!!: The smallest alpha delta epsilon is 0.95904278D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41702 -19.20832 -19.14926 -19.14129 -10.29485 Alpha occ. eigenvalues -- -10.25720 -10.24705 -10.24204 -10.23707 -10.22784 Alpha occ. eigenvalues -- -10.22653 -10.22191 -10.22066 -10.21374 -10.21115 Alpha occ. eigenvalues -- -10.20510 -10.19575 -10.18266 -10.17858 -10.17768 Alpha occ. eigenvalues -- -10.17319 -10.17136 -9.34979 -7.10611 -7.10540 Alpha occ. eigenvalues -- -7.10535 -1.12094 -1.05831 -1.05305 -0.90603 Alpha occ. eigenvalues -- -0.86206 -0.85172 -0.80369 -0.79769 -0.78718 Alpha occ. eigenvalues -- -0.75452 -0.74409 -0.73031 -0.70901 -0.69075 Alpha occ. eigenvalues -- -0.65783 -0.63848 -0.62942 -0.61159 -0.60748 Alpha occ. eigenvalues -- -0.57824 -0.57089 -0.54645 -0.54577 -0.52847 Alpha occ. eigenvalues -- -0.51278 -0.50433 -0.49806 -0.48921 -0.47906 Alpha occ. eigenvalues -- -0.47642 -0.46746 -0.45384 -0.44454 -0.44346 Alpha occ. eigenvalues -- -0.43555 -0.43225 -0.42651 -0.42100 -0.41500 Alpha occ. eigenvalues -- -0.40248 -0.39554 -0.38796 -0.37839 -0.37383 Alpha occ. eigenvalues -- -0.36828 -0.36224 -0.35779 -0.34672 -0.34243 Alpha occ. eigenvalues -- -0.33926 -0.30255 -0.28272 -0.27556 -0.25913 Alpha occ. eigenvalues -- -0.25547 -0.25000 -0.24915 -0.23137 Alpha virt. eigenvalues -- -0.13546 -0.04368 -0.01892 -0.00786 -0.00319 Alpha virt. eigenvalues -- 0.03206 0.04143 0.04501 0.05030 0.05651 Alpha virt. eigenvalues -- 0.06526 0.07298 0.07577 0.08568 0.08680 Alpha virt. eigenvalues -- 0.09218 0.09619 0.09810 0.10446 0.10964 Alpha virt. eigenvalues -- 0.11296 0.11670 0.12188 0.12301 0.12995 Alpha virt. eigenvalues -- 0.13398 0.14100 0.14371 0.14795 0.15383 Alpha virt. eigenvalues -- 0.16405 0.16690 0.17249 0.17852 0.18323 Alpha virt. eigenvalues -- 0.18829 0.19554 0.19851 0.20063 0.20360 Alpha virt. eigenvalues -- 0.21174 0.21333 0.21482 0.21940 0.22744 Alpha virt. eigenvalues -- 0.22943 0.23227 0.23685 0.24415 0.24725 Alpha virt. eigenvalues -- 0.25000 0.25597 0.25893 0.27037 0.27174 Alpha virt. eigenvalues -- 0.27680 0.28002 0.28450 0.29136 0.29530 Alpha virt. eigenvalues -- 0.30380 0.30607 0.31048 0.32111 0.32265 Alpha virt. eigenvalues -- 0.32526 0.33470 0.33509 0.33727 0.34166 Alpha virt. eigenvalues -- 0.34735 0.35115 0.35274 0.35512 0.36193 Alpha virt. eigenvalues -- 0.36620 0.37027 0.37390 0.37694 0.38326 Alpha virt. eigenvalues -- 0.38539 0.38771 0.39296 0.39621 0.39693 Alpha virt. eigenvalues -- 0.40281 0.40574 0.40967 0.41182 0.41589 Alpha virt. eigenvalues -- 0.42286 0.42472 0.42861 0.42914 0.43390 Alpha virt. eigenvalues -- 0.43861 0.44165 0.44394 0.44732 0.45156 Alpha virt. eigenvalues -- 0.45551 0.45908 0.46388 0.46553 0.47116 Alpha virt. eigenvalues -- 0.47192 0.47666 0.48188 0.48378 0.49031 Alpha virt. eigenvalues -- 0.49336 0.49719 0.50082 0.50334 0.51025 Alpha virt. eigenvalues -- 0.51508 0.52064 0.52537 0.53353 0.53852 Alpha virt. eigenvalues -- 0.54109 0.55247 0.55602 0.57140 0.57966 Alpha virt. eigenvalues -- 0.58194 0.58846 0.59622 0.59844 0.60383 Alpha virt. eigenvalues -- 0.60638 0.61214 0.61593 0.62194 0.62454 Alpha virt. eigenvalues -- 0.63308 0.63974 0.64573 0.65169 0.66032 Alpha virt. eigenvalues -- 0.66517 0.66868 0.67165 0.67699 0.68023 Alpha virt. eigenvalues -- 0.68118 0.68755 0.69420 0.70684 0.71221 Alpha virt. eigenvalues -- 0.71885 0.72141 0.72677 0.73523 0.74257 Alpha virt. eigenvalues -- 0.74655 0.75096 0.76141 0.76369 0.76862 Alpha virt. eigenvalues -- 0.77568 0.78397 0.78808 0.79151 0.79935 Alpha virt. eigenvalues -- 0.80212 0.81119 0.81577 0.82121 0.83110 Alpha virt. eigenvalues -- 0.83542 0.84417 0.85041 0.85602 0.86423 Alpha virt. eigenvalues -- 0.86817 0.87860 0.88160 0.89163 0.89608 Alpha virt. eigenvalues -- 0.90436 0.90976 0.91577 0.91988 0.92351 Alpha virt. eigenvalues -- 0.92952 0.93485 0.94464 0.94523 0.94966 Alpha virt. eigenvalues -- 0.95433 0.96134 0.96444 0.97200 0.97643 Alpha virt. eigenvalues -- 0.98034 0.98703 0.99227 0.99769 1.00323 Alpha virt. eigenvalues -- 1.00518 1.01472 1.02085 1.02197 1.03787 Alpha virt. eigenvalues -- 1.03968 1.04529 1.04737 1.05162 1.06543 Alpha virt. eigenvalues -- 1.06874 1.07331 1.07825 1.08326 1.08811 Alpha virt. eigenvalues -- 1.09532 1.10525 1.11122 1.11907 1.13152 Alpha virt. eigenvalues -- 1.13673 1.14115 1.15275 1.15585 1.16405 Alpha virt. eigenvalues -- 1.17082 1.17551 1.18200 1.18753 1.19260 Alpha virt. eigenvalues -- 1.19577 1.20016 1.21192 1.21335 1.21875 Alpha virt. eigenvalues -- 1.22317 1.23716 1.24105 1.24581 1.25223 Alpha virt. eigenvalues -- 1.25752 1.26829 1.26969 1.28030 1.29400 Alpha virt. eigenvalues -- 1.29880 1.30080 1.30506 1.31490 1.31905 Alpha virt. eigenvalues -- 1.32135 1.32674 1.33075 1.34142 1.34214 Alpha virt. eigenvalues -- 1.35053 1.35562 1.35683 1.36616 1.36965 Alpha virt. eigenvalues -- 1.37582 1.38094 1.38801 1.38913 1.39251 Alpha virt. eigenvalues -- 1.39854 1.40279 1.41208 1.42035 1.43093 Alpha virt. eigenvalues -- 1.43436 1.43781 1.44357 1.45293 1.45458 Alpha virt. eigenvalues -- 1.46057 1.47408 1.47550 1.48080 1.49338 Alpha virt. eigenvalues -- 1.49580 1.50412 1.50529 1.51530 1.52065 Alpha virt. eigenvalues -- 1.52654 1.53045 1.53258 1.54094 1.54958 Alpha virt. eigenvalues -- 1.55430 1.56628 1.57439 1.57507 1.58362 Alpha virt. eigenvalues -- 1.59379 1.59486 1.59655 1.61701 1.62398 Alpha virt. eigenvalues -- 1.63460 1.64265 1.64426 1.65024 1.65618 Alpha virt. eigenvalues -- 1.66498 1.67114 1.67640 1.68231 1.68988 Alpha virt. eigenvalues -- 1.70048 1.72261 1.73006 1.73188 1.73421 Alpha virt. eigenvalues -- 1.74740 1.76188 1.76674 1.77872 1.78858 Alpha virt. eigenvalues -- 1.80101 1.81093 1.81566 1.82256 1.83451 Alpha virt. eigenvalues -- 1.83676 1.84385 1.85165 1.85551 1.86729 Alpha virt. eigenvalues -- 1.87406 1.88055 1.88847 1.89816 1.90306 Alpha virt. eigenvalues -- 1.90556 1.91383 1.92742 1.93682 1.94340 Alpha virt. eigenvalues -- 1.96385 1.96848 1.97448 1.98011 1.99589 Alpha virt. eigenvalues -- 2.00192 2.00536 2.02329 2.03247 2.03918 Alpha virt. eigenvalues -- 2.04227 2.04935 2.06456 2.07330 2.08549 Alpha virt. eigenvalues -- 2.09424 2.10930 2.11656 2.11937 2.13268 Alpha virt. eigenvalues -- 2.13986 2.14979 2.15733 2.16452 2.16839 Alpha virt. eigenvalues -- 2.17316 2.18152 2.18565 2.18819 2.19412 Alpha virt. eigenvalues -- 2.21078 2.21645 2.22380 2.23064 2.24111 Alpha virt. eigenvalues -- 2.25058 2.25956 2.26772 2.27761 2.28100 Alpha virt. eigenvalues -- 2.29079 2.30583 2.31080 2.31750 2.33276 Alpha virt. eigenvalues -- 2.33892 2.34076 2.35172 2.36750 2.37065 Alpha virt. eigenvalues -- 2.37480 2.38634 2.40446 2.41649 2.42136 Alpha virt. eigenvalues -- 2.43389 2.45344 2.46332 2.48286 2.49582 Alpha virt. eigenvalues -- 2.50118 2.50550 2.52362 2.53775 2.54382 Alpha virt. eigenvalues -- 2.55141 2.57033 2.57368 2.58300 2.59929 Alpha virt. eigenvalues -- 2.60889 2.61973 2.63156 2.64400 2.64703 Alpha virt. eigenvalues -- 2.65655 2.66323 2.66502 2.67559 2.68546 Alpha virt. eigenvalues -- 2.68806 2.70451 2.70711 2.71054 2.71998 Alpha virt. eigenvalues -- 2.72441 2.73518 2.74005 2.74253 2.74994 Alpha virt. eigenvalues -- 2.76118 2.76270 2.76456 2.76865 2.77948 Alpha virt. eigenvalues -- 2.78417 2.78751 2.80156 2.80267 2.81349 Alpha virt. eigenvalues -- 2.82271 2.82858 2.83571 2.84306 2.84762 Alpha virt. eigenvalues -- 2.85198 2.85572 2.86071 2.86309 2.86832 Alpha virt. eigenvalues -- 2.87814 2.88407 2.89545 2.90174 2.91098 Alpha virt. eigenvalues -- 2.91481 2.92013 2.92317 2.93037 2.93449 Alpha virt. eigenvalues -- 2.95333 2.95692 2.96331 2.96557 2.97509 Alpha virt. eigenvalues -- 2.97990 2.98450 2.98604 2.99657 3.00565 Alpha virt. eigenvalues -- 3.00985 3.01481 3.01985 3.02375 3.03133 Alpha virt. eigenvalues -- 3.03353 3.03630 3.03796 3.04799 3.05162 Alpha virt. eigenvalues -- 3.05888 3.06459 3.06921 3.07023 3.07643 Alpha virt. eigenvalues -- 3.08087 3.09450 3.09928 3.10262 3.10993 Alpha virt. eigenvalues -- 3.12332 3.12393 3.13299 3.13502 3.13920 Alpha virt. eigenvalues -- 3.14258 3.15264 3.15866 3.16190 3.16709 Alpha virt. eigenvalues -- 3.17360 3.17570 3.18088 3.19568 3.20518 Alpha virt. eigenvalues -- 3.20638 3.21187 3.21218 3.22555 3.22731 Alpha virt. eigenvalues -- 3.23580 3.24340 3.24860 3.25252 3.26606 Alpha virt. eigenvalues -- 3.26944 3.27484 3.27710 3.28324 3.28692 Alpha virt. eigenvalues -- 3.29192 3.29870 3.30121 3.31115 3.31288 Alpha virt. eigenvalues -- 3.32442 3.33789 3.33952 3.34532 3.35187 Alpha virt. eigenvalues -- 3.35768 3.36216 3.37110 3.37349 3.38301 Alpha virt. eigenvalues -- 3.38720 3.39491 3.40121 3.40731 3.41565 Alpha virt. eigenvalues -- 3.42518 3.42954 3.44251 3.44625 3.44835 Alpha virt. eigenvalues -- 3.45109 3.45464 3.45878 3.46345 3.47382 Alpha virt. eigenvalues -- 3.48403 3.49067 3.49748 3.50222 3.50369 Alpha virt. eigenvalues -- 3.50910 3.51439 3.52004 3.52606 3.52825 Alpha virt. eigenvalues -- 3.54034 3.54802 3.55105 3.56232 3.56800 Alpha virt. eigenvalues -- 3.58491 3.58805 3.59363 3.59635 3.60692 Alpha virt. eigenvalues -- 3.61426 3.61947 3.62628 3.63380 3.64724 Alpha virt. eigenvalues -- 3.65156 3.65838 3.67097 3.67531 3.68024 Alpha virt. eigenvalues -- 3.69124 3.69183 3.70634 3.70984 3.71724 Alpha virt. eigenvalues -- 3.72089 3.73161 3.73650 3.74505 3.75836 Alpha virt. eigenvalues -- 3.76033 3.76764 3.77452 3.77586 3.78351 Alpha virt. eigenvalues -- 3.79237 3.79808 3.80180 3.80645 3.81201 Alpha virt. eigenvalues -- 3.81645 3.82442 3.83075 3.84366 3.85358 Alpha virt. eigenvalues -- 3.85737 3.86126 3.86331 3.87175 3.87282 Alpha virt. eigenvalues -- 3.87863 3.88503 3.88684 3.89565 3.90541 Alpha virt. eigenvalues -- 3.91323 3.91495 3.91906 3.92976 3.94398 Alpha virt. eigenvalues -- 3.94989 3.96262 3.96725 3.97455 3.97647 Alpha virt. eigenvalues -- 3.98351 3.99105 4.00015 4.01170 4.02148 Alpha virt. eigenvalues -- 4.02741 4.03080 4.04300 4.05100 4.05361 Alpha virt. eigenvalues -- 4.06473 4.06979 4.07524 4.08864 4.09351 Alpha virt. eigenvalues -- 4.09487 4.10044 4.10789 4.11814 4.12297 Alpha virt. eigenvalues -- 4.12784 4.13685 4.14306 4.15208 4.16031 Alpha virt. eigenvalues -- 4.17016 4.17722 4.18738 4.19685 4.19946 Alpha virt. eigenvalues -- 4.20567 4.20749 4.21390 4.22272 4.22962 Alpha virt. eigenvalues -- 4.23031 4.23871 4.24609 4.24902 4.25397 Alpha virt. eigenvalues -- 4.25879 4.27322 4.27562 4.28169 4.28532 Alpha virt. eigenvalues -- 4.29346 4.29962 4.30771 4.32114 4.32833 Alpha virt. eigenvalues -- 4.33466 4.33809 4.34567 4.35667 4.37465 Alpha virt. eigenvalues -- 4.38177 4.38389 4.38783 4.40253 4.41779 Alpha virt. eigenvalues -- 4.43720 4.43973 4.44456 4.45368 4.47355 Alpha virt. eigenvalues -- 4.48273 4.48936 4.49421 4.50595 4.52014 Alpha virt. eigenvalues -- 4.52114 4.52478 4.53047 4.53645 4.55023 Alpha virt. eigenvalues -- 4.56089 4.57816 4.59520 4.60882 4.61059 Alpha virt. eigenvalues -- 4.61634 4.63873 4.64707 4.65495 4.66298 Alpha virt. eigenvalues -- 4.67946 4.68587 4.68749 4.70223 4.70755 Alpha virt. eigenvalues -- 4.70887 4.71555 4.72500 4.72878 4.73569 Alpha virt. eigenvalues -- 4.74626 4.75982 4.76603 4.77414 4.79826 Alpha virt. eigenvalues -- 4.80486 4.80989 4.81509 4.82998 4.85668 Alpha virt. eigenvalues -- 4.86858 4.88975 4.89922 4.90043 4.90829 Alpha virt. eigenvalues -- 4.91701 4.93420 4.93954 4.95536 4.95851 Alpha virt. eigenvalues -- 4.96675 4.97246 4.98378 4.99662 5.00084 Alpha virt. eigenvalues -- 5.02078 5.02184 5.03308 5.04344 5.05535 Alpha virt. eigenvalues -- 5.07667 5.10189 5.11612 5.11706 5.13061 Alpha virt. eigenvalues -- 5.14203 5.14709 5.16816 5.17157 5.18442 Alpha virt. eigenvalues -- 5.19244 5.19913 5.21904 5.23118 5.24850 Alpha virt. eigenvalues -- 5.25696 5.26411 5.26783 5.29488 5.29939 Alpha virt. eigenvalues -- 5.30217 5.31699 5.32088 5.33460 5.34178 Alpha virt. eigenvalues -- 5.35279 5.36432 5.37581 5.38568 5.40312 Alpha virt. eigenvalues -- 5.42275 5.42811 5.44604 5.45459 5.47986 Alpha virt. eigenvalues -- 5.50546 5.51865 5.52323 5.53290 5.54543 Alpha virt. eigenvalues -- 5.54824 5.55770 5.57892 5.58931 5.60527 Alpha virt. eigenvalues -- 5.61127 5.63983 5.64475 5.66450 5.68601 Alpha virt. eigenvalues -- 5.69444 5.70797 5.73261 5.75355 5.76485 Alpha virt. eigenvalues -- 5.79310 5.81842 5.84517 5.87301 5.89168 Alpha virt. eigenvalues -- 5.93529 5.94835 5.98765 6.00914 6.05897 Alpha virt. eigenvalues -- 6.06363 6.09544 6.10342 6.20519 6.21534 Alpha virt. eigenvalues -- 6.25467 6.31590 6.32640 6.42013 6.43301 Alpha virt. eigenvalues -- 6.49533 6.58372 6.66449 6.68348 6.78653 Alpha virt. eigenvalues -- 6.81903 6.84448 6.86036 6.89724 6.90591 Alpha virt. eigenvalues -- 6.91232 6.92845 7.15006 7.16663 7.26447 Alpha virt. eigenvalues -- 7.28439 7.41481 7.47092 7.49018 7.57456 Alpha virt. eigenvalues -- 8.13107 8.13214 8.16934 8.19516 8.27234 Alpha virt. eigenvalues -- 10.78270 10.82037 10.96953 22.65606 22.80055 Alpha virt. eigenvalues -- 23.01197 23.06100 23.11627 23.13756 23.14830 Alpha virt. eigenvalues -- 23.20289 23.22401 23.25738 23.27872 23.31751 Alpha virt. eigenvalues -- 23.35355 23.41215 23.49374 23.55488 24.02269 Alpha virt. eigenvalues -- 24.05866 24.82061 44.24545 44.31289 44.42670 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.335235 0.020492 0.263767 -0.273770 0.144013 0.301875 2 C 0.020492 6.445236 -0.463686 0.347844 -0.295723 0.158406 3 C 0.263767 -0.463686 5.901394 -0.028701 0.303662 -0.281632 4 C -0.273770 0.347844 -0.028701 5.505750 0.119773 0.171804 5 C 0.144013 -0.295723 0.303662 0.119773 5.264709 0.277127 6 C 0.301875 0.158406 -0.281632 0.171804 0.277127 5.161412 7 C -0.064069 0.255668 -0.059560 0.004891 -0.003600 0.005326 8 O 0.035070 -0.134101 0.006708 -0.000539 0.000495 0.001457 9 C -0.008864 0.024925 0.000742 0.000252 -0.000179 0.000038 10 C 0.003335 -0.027975 0.004646 -0.000738 0.000423 -0.000719 11 C 0.037889 -0.022129 -0.065437 0.004415 -0.002072 0.002811 12 C -0.011250 -0.010762 -0.009691 -0.000352 0.001015 -0.001192 13 O 0.005045 -0.164268 0.373835 -0.078533 0.012008 -0.001914 14 H 0.437693 -0.067006 0.017836 -0.007601 0.013591 -0.036519 15 H -0.013597 0.045474 -0.114097 0.455604 -0.078684 0.025095 16 H 0.009498 -0.004545 0.012023 -0.037447 0.427209 -0.037825 17 H -0.000197 0.000505 -0.000003 -0.000012 0.000002 -0.000000 18 H 0.002194 -0.001811 0.001691 -0.000096 -0.000034 0.000410 19 H -0.002001 0.007137 -0.000306 0.000038 -0.000035 -0.000259 20 H -0.000783 0.009811 -0.000888 0.000097 -0.000010 0.000025 21 H -0.044584 0.012381 -0.004886 0.012198 -0.040026 0.434405 22 H 0.000954 -0.003250 0.000385 -0.000021 0.000006 0.000024 23 H -0.002677 0.012782 -0.007808 0.005189 -0.001006 0.000931 24 C 0.002323 -0.036115 0.026562 -0.003616 0.001291 -0.000842 25 C -0.000107 0.001651 -0.001913 0.000244 -0.000076 0.000062 26 C -0.000088 -0.000937 0.002408 0.000292 -0.000022 0.000002 27 C 0.000051 -0.001012 0.000461 -0.000356 0.000083 -0.000022 28 H -0.000119 -0.000104 0.000122 0.001582 -0.000199 0.000048 29 C 0.000014 -0.000185 -0.000065 -0.000052 0.000004 -0.000002 30 H 0.000007 -0.000192 0.000160 0.000008 -0.000001 0.000000 31 C -0.000004 0.000086 0.000043 0.000035 -0.000004 0.000001 32 H 0.000000 -0.000004 0.000001 -0.000004 0.000001 -0.000000 33 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 34 H 0.001259 0.008508 -0.027574 -0.014087 0.004318 -0.000887 35 Cl -0.000529 0.000993 -0.005660 -0.006191 -0.005801 0.000620 36 H 0.004360 -0.072662 0.003294 0.000463 -0.000427 0.000610 37 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 40 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.064069 0.035070 -0.008864 0.003335 0.037889 -0.011250 2 C 0.255668 -0.134101 0.024925 -0.027975 -0.022129 -0.010762 3 C -0.059560 0.006708 0.000742 0.004646 -0.065437 -0.009691 4 C 0.004891 -0.000539 0.000252 -0.000738 0.004415 -0.000352 5 C -0.003600 0.000495 -0.000179 0.000423 -0.002072 0.001015 6 C 0.005326 0.001457 0.000038 -0.000719 0.002811 -0.001192 7 C 4.794845 0.329418 -0.042435 -0.012678 0.274972 -0.044206 8 O 0.329418 8.044824 0.283664 -0.064381 -0.078670 0.016043 9 C -0.042435 0.283664 4.723013 0.284715 -0.070404 0.005949 10 C -0.012678 -0.064381 0.284715 4.990995 0.292080 -0.026035 11 C 0.274972 -0.078670 -0.070404 0.292080 5.128688 0.125571 12 C -0.044206 0.016043 0.005949 -0.026035 0.125571 5.537281 13 O 0.005544 -0.000156 0.000221 0.001355 0.021379 -0.015077 14 H -0.010687 0.025490 -0.003030 0.000497 0.003099 -0.000138 15 H -0.000933 0.000009 -0.000001 -0.000022 0.000607 0.000650 16 H 0.000209 0.000001 0.000000 0.000002 -0.000023 -0.000002 17 H 0.007388 0.004566 -0.020697 0.409153 -0.026707 -0.000023 18 H -0.012341 0.005352 -0.031070 0.419229 -0.031298 0.003023 19 H 0.014704 -0.045252 0.412002 -0.022558 -0.001648 -0.000609 20 H -0.021977 0.005156 0.002349 -0.036883 0.444050 -0.039619 21 H -0.000358 -0.000127 0.000020 -0.000021 0.000005 0.000001 22 H -0.025979 -0.037120 0.414987 -0.041612 0.018043 0.001116 23 H -0.009364 0.000135 0.000147 -0.005659 -0.032806 0.411294 24 C 0.020914 -0.000836 0.001407 0.005287 -0.030054 0.117710 25 C -0.000909 0.000054 -0.000019 0.001652 0.011923 -0.009764 26 C -0.002529 0.000038 -0.000197 -0.001814 -0.024422 -0.090878 27 C 0.000206 -0.000000 -0.000002 0.000065 -0.003443 -0.034370 28 H 0.000165 0.000002 0.000012 0.000103 0.000883 -0.008490 29 C -0.000158 -0.000002 -0.000056 0.000407 -0.002188 0.015659 30 H -0.000880 -0.000064 0.000022 -0.000219 -0.000388 -0.002563 31 C -0.000027 0.000000 -0.000002 0.000087 -0.000170 -0.001534 32 H -0.000000 -0.000000 0.000000 -0.000003 0.000015 -0.000609 33 H 0.000003 0.000000 0.000001 -0.000009 0.000137 -0.000663 34 H -0.004726 -0.000004 -0.000021 0.000016 -0.000967 0.003524 35 Cl 0.000962 -0.000000 0.000002 0.000002 0.000232 -0.014578 36 H 0.383668 -0.024925 0.001604 0.007715 -0.004719 -0.000860 37 O 0.000000 0.000000 -0.000000 -0.000000 -0.000004 0.000076 38 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000076 39 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000001 40 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000007 41 H 0.000000 -0.000000 0.000000 -0.000000 0.000001 -0.000006 13 14 15 16 17 18 1 C 0.005045 0.437693 -0.013597 0.009498 -0.000197 0.002194 2 C -0.164268 -0.067006 0.045474 -0.004545 0.000505 -0.001811 3 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-0.000107 -0.000088 0.000051 -0.000119 0.000014 0.000007 2 C 0.001651 -0.000937 -0.001012 -0.000104 -0.000185 -0.000192 3 C -0.001913 0.002408 0.000461 0.000122 -0.000065 0.000160 4 C 0.000244 0.000292 -0.000356 0.001582 -0.000052 0.000008 5 C -0.000076 -0.000022 0.000083 -0.000199 0.000004 -0.000001 6 C 0.000062 0.000002 -0.000022 0.000048 -0.000002 0.000000 7 C -0.000909 -0.002529 0.000206 0.000165 -0.000158 -0.000880 8 O 0.000054 0.000038 -0.000000 0.000002 -0.000002 -0.000064 9 C -0.000019 -0.000197 -0.000002 0.000012 -0.000056 0.000022 10 C 0.001652 -0.001814 0.000065 0.000103 0.000407 -0.000219 11 C 0.011923 -0.024422 -0.003443 0.000883 -0.002188 -0.000388 12 C -0.009764 -0.090878 -0.034370 -0.008490 0.015659 -0.002563 13 O 0.005056 -0.002078 0.000454 -0.000519 -0.000113 -0.000015 14 H -0.000001 0.000004 0.000000 0.000000 0.000000 0.000001 15 H 0.000527 0.000011 -0.000225 0.000159 -0.000008 0.000000 16 H -0.000002 0.000000 0.000000 -0.000002 0.000000 0.000000 17 H 0.000221 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0.000018 0.430771 -0.002610 34 H -0.001257 0.000033 0.001234 -0.001155 0.000084 0.000039 35 Cl -0.041357 0.000663 0.028305 0.015226 0.001048 0.000016 36 H 0.000012 0.001181 -0.000023 0.000001 0.000038 0.000346 37 O 0.001584 0.013242 -0.049730 -0.000137 -0.081274 -0.000067 38 C -0.000264 -0.005770 0.001799 0.000023 -0.007409 -0.000075 39 H 0.000110 0.000500 -0.001091 0.000000 -0.000899 0.000002 40 H -0.000380 -0.002448 0.002572 -0.000002 0.004330 -0.000027 41 H -0.000086 -0.001471 0.001439 -0.000002 0.003631 0.000000 31 32 33 34 35 36 1 C -0.000004 0.000000 0.000000 0.001259 -0.000529 0.004360 2 C 0.000086 -0.000004 0.000000 0.008508 0.000993 -0.072662 3 C 0.000043 0.000001 -0.000002 -0.027574 -0.005660 0.003294 4 C 0.000035 -0.000004 -0.000000 -0.014087 -0.006191 0.000463 5 C -0.000004 0.000001 0.000000 0.004318 -0.005801 -0.000427 6 C 0.000001 -0.000000 -0.000000 -0.000887 0.000620 0.000610 7 C -0.000027 -0.000000 0.000003 -0.004726 0.000962 0.383668 8 O 0.000000 -0.000000 0.000000 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0.000690 0.023697 -0.000082 25 C 0.098218 -0.034543 -0.000120 -0.001257 -0.041357 0.000012 26 C 0.130855 -0.006200 -0.022724 0.000033 0.000663 0.001181 27 C 0.241345 0.440688 0.003383 0.001234 0.028305 -0.000023 28 H 0.016309 -0.007293 0.000018 -0.001155 0.015226 0.000001 29 C 0.190169 0.016352 0.430771 0.000084 0.001048 0.000038 30 H 0.000955 0.000054 -0.002610 0.000039 0.000016 0.000346 31 C 4.915310 -0.070612 -0.037415 -0.000326 -0.005647 0.000011 32 H -0.070612 0.484110 -0.000011 0.000025 0.000908 0.000000 33 H -0.037415 -0.000011 0.469134 0.000000 0.000010 -0.000002 34 H -0.000326 0.000025 0.000000 0.393145 0.088157 0.000231 35 Cl -0.005647 0.000908 0.000010 0.088157 17.757297 0.000019 36 H 0.000011 0.000000 -0.000002 0.000231 0.000019 0.583998 37 O 0.405307 0.010448 -0.007630 0.000000 -0.000004 0.000000 38 C -0.055215 -0.000447 0.003510 -0.000000 -0.000009 0.000000 39 H 0.003128 -0.000213 -0.000494 -0.000000 0.000000 0.000000 40 H -0.008197 0.000159 0.001446 0.000000 0.000000 0.000000 41 H -0.007348 0.000124 0.001012 -0.000000 -0.000000 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 0.000000 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 8 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 9 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 C -0.000000 0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000000 -0.000000 -0.000000 0.000001 12 C 0.000076 0.000076 -0.000001 0.000007 -0.000006 13 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 0.000000 0.000000 17 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 -0.000000 -0.000000 0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.002012 0.000747 -0.000076 0.000367 0.000150 25 C 0.001584 -0.000264 0.000110 -0.000380 -0.000086 26 C 0.013242 -0.005770 0.000500 -0.002448 -0.001471 27 C -0.049730 0.001799 -0.001091 0.002572 0.001439 28 H -0.000137 0.000023 0.000000 -0.000002 -0.000002 29 C -0.081274 -0.007409 -0.000899 0.004330 0.003631 30 H -0.000067 -0.000075 0.000002 -0.000027 0.000000 31 C 0.405307 -0.055215 0.003128 -0.008197 -0.007348 32 H 0.010448 -0.000447 -0.000213 0.000159 0.000124 33 H -0.007630 0.003510 -0.000494 0.001446 0.001012 34 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000004 -0.000009 0.000000 0.000000 -0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.808632 0.229903 -0.027130 -0.036270 -0.036052 38 C 0.229903 4.764355 0.404155 0.409063 0.409887 39 H -0.027130 0.404155 0.516598 -0.018765 -0.018466 40 H -0.036270 0.409063 -0.018765 0.539177 -0.031510 41 H -0.036052 0.409887 -0.018466 -0.031510 0.536935 Mulliken charges: 1 1 C -0.182434 2 C -0.045433 3 C 0.152169 4 C -0.178365 5 C -0.141833 6 C -0.180678 7 C 0.218534 8 O -0.372304 9 C 0.020903 10 C -0.180439 11 C 0.030751 12 C 0.084276 13 O -0.389927 14 H 0.148701 15 H 0.108134 16 H 0.148393 17 H 0.111116 18 H 0.103729 19 H 0.098246 20 H 0.083840 21 H 0.144977 22 H 0.093383 23 H 0.175963 24 C -0.000321 25 C -0.057450 26 C -0.144223 27 C -0.187659 28 H 0.139163 29 C -0.147827 30 H 0.161393 31 C 0.313837 32 H 0.153158 33 H 0.154792 34 H 0.231477 35 Cl -0.824752 36 H 0.115044 37 O -0.228883 38 C -0.154330 39 H 0.142640 40 H 0.140478 41 H 0.141761 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033734 2 C -0.045433 3 C 0.152169 4 C -0.070231 5 C 0.006560 6 C -0.035701 7 C 0.333578 8 O -0.372304 9 C 0.212533 10 C 0.034405 11 C 0.114591 12 C 0.260238 13 O -0.158450 24 C -0.000321 25 C 0.081713 26 C 0.017170 27 C -0.034501 29 C 0.006965 31 C 0.313837 35 Cl -0.824752 37 O -0.228883 38 C 0.270549 Electronic spatial extent (au): = 8795.2993 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.4372 Y= 16.9613 Z= 3.4972 Tot= 19.2640 Quadrupole moment (field-independent basis, Debye-Ang): XX= -90.9645 YY= -178.7819 ZZ= -136.5562 XY= -14.2004 XZ= 13.1640 YZ= -12.7123 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.4697 YY= -43.3477 ZZ= -1.1220 XY= -14.2004 XZ= 13.1640 YZ= -12.7123 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -371.5703 YYY= 425.8737 ZZZ= 29.6340 XYY= 41.8292 XXY= 87.0831 XXZ= 2.3750 XZZ= -27.5457 YZZ= 68.6618 YYZ= 54.5165 XYZ= 20.4301 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5931.6526 YYYY= -4062.9837 ZZZZ= -602.1223 XXXY= -170.8027 XXXZ= 414.6955 YYYX= -187.5748 YYYZ= -121.5789 ZZZX= -29.9382 ZZZY= 12.9046 XXYY= -1848.9481 XXZZ= -1400.1685 YYZZ= -672.9114 XXYZ= -30.5712 YYXZ= 11.6847 ZZXY= -7.2268 N-N= 1.899522378041D+03 E-N=-7.044485718739D+03 KE= 1.378343738782D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 592.334 32.672 367.103 28.527 -34.316 284.112 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53931 LenP2D= 109302. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007846 0.000020996 -0.000023680 2 6 -0.000008081 -0.000003675 -0.000016792 3 6 0.000006272 -0.000006051 0.000012016 4 6 0.000019656 0.000016471 0.000027058 5 6 0.000018284 0.000042071 0.000018986 6 6 0.000000980 0.000043972 -0.000007575 7 6 -0.000017672 -0.000007268 -0.000034775 8 8 -0.000122616 0.000069460 -0.000009632 9 6 0.000076947 -0.000015798 -0.000034304 10 6 0.000027624 -0.000046840 0.000010276 11 6 -0.000007324 0.000009815 0.000006663 12 6 -0.000012640 -0.000003245 -0.000002663 13 8 0.000006180 -0.000042307 0.000020647 14 1 -0.000018299 0.000023723 -0.000043609 15 1 0.000032614 0.000011020 0.000046803 16 1 0.000027236 0.000055876 0.000032530 17 1 0.000073123 -0.000046979 0.000041801 18 1 0.000032404 -0.000053531 -0.000027125 19 1 0.000016430 -0.000115683 -0.000051832 20 1 0.000002146 0.000015022 0.000033370 21 1 0.000002120 0.000063454 -0.000012894 22 1 0.000069413 -0.000043797 0.000099238 23 1 -0.000016792 -0.000013126 -0.000014891 24 6 -0.000016351 -0.000002323 -0.000008878 25 6 -0.000012365 -0.000014870 -0.000030583 26 6 -0.000008155 0.000014807 0.000005790 27 6 -0.000018479 -0.000012454 -0.000033196 28 1 -0.000018855 -0.000025448 -0.000041774 29 6 -0.000016129 0.000015676 0.000003230 30 1 -0.000012739 0.000022448 0.000023399 31 6 -0.000011118 0.000004555 -0.000017194 32 1 -0.000014612 -0.000020657 -0.000049500 33 1 -0.000008865 0.000028881 0.000016676 34 1 0.000017237 -0.000026972 0.000031268 35 17 0.000033872 -0.000039528 0.000075663 36 1 -0.000045998 -0.000029209 -0.000000714 37 8 -0.000015500 0.000009577 -0.000026727 38 6 -0.000011773 0.000026489 -0.000009648 39 1 -0.000013252 0.000021015 -0.000015684 40 1 -0.000011218 0.000010293 0.000011800 41 1 -0.000015860 0.000044139 -0.000003543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122616 RMS 0.000033478 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 40 Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09988 NET REACTION COORDINATE UP TO THIS POINT = 6.29452 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.043821 -0.212862 0.322099 2 6 0 2.845740 -0.300229 -0.376297 3 6 0 2.211573 -1.545975 -0.482300 4 6 0 2.766939 -2.679281 0.107407 5 6 0 3.967783 -2.569999 0.798085 6 6 0 4.609109 -1.340656 0.909317 7 6 0 2.191105 0.884183 -1.039432 8 8 0 3.032822 2.033417 -1.005484 9 6 0 2.455470 3.080939 -0.218782 10 6 0 1.350672 2.427855 0.598934 11 6 0 0.840773 1.356228 -0.396975 12 6 0 0.053641 0.340998 0.301338 13 8 0 1.030879 -1.559363 -1.147433 14 1 0 4.531817 0.747908 0.397019 15 1 0 2.251463 -3.625544 0.022716 16 1 0 4.400858 -3.451496 1.251747 17 1 0 0.564801 3.119920 0.890081 18 1 0 1.753518 1.953491 1.493296 19 1 0 3.235255 3.521327 0.401337 20 1 0 0.262397 1.851114 -1.172665 21 1 0 5.542623 -1.259844 1.448622 22 1 0 2.049714 3.851608 -0.879634 23 1 0 0.601766 -0.265890 1.011210 24 6 0 -1.314336 0.158848 0.269289 25 6 0 -1.890224 -0.830290 1.124826 26 6 0 -2.184427 0.894064 -0.585954 27 6 0 -3.232052 -1.056592 1.135291 28 1 0 -1.237095 -1.407098 1.762998 29 6 0 -3.530408 0.665253 -0.589692 30 1 0 -1.779343 1.643733 -1.248046 31 6 0 -4.071907 -0.315706 0.274588 32 1 0 -3.678783 -1.802132 1.775867 33 1 0 -4.171006 1.228700 -1.247927 34 1 0 0.503928 -2.392719 -0.967139 35 17 0 -0.697097 -3.905871 -0.570367 36 1 0 1.985747 0.635451 -2.081875 37 8 0 -5.356925 -0.608630 0.338741 38 6 0 -6.302629 0.070007 -0.509297 39 1 0 -7.266359 -0.359234 -0.261465 40 1 0 -6.302545 1.137467 -0.297678 41 1 0 -6.069076 -0.113096 -1.556363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389527 0.000000 3 C 2.404450 1.401888 0.000000 4 C 2.785632 2.429005 1.393042 0.000000 5 C 2.405918 2.791059 2.402558 1.389607 0.000000 6 C 1.391509 2.417594 2.779736 2.414242 1.391026 7 C 2.547514 1.507026 2.493288 3.787492 4.297025 8 O 2.798278 2.424207 3.709477 4.849612 5.031744 9 C 3.696557 3.407260 4.640825 5.777849 5.937525 10 C 3.781940 3.260176 4.207320 5.322616 5.645128 11 C 3.638492 2.600802 3.210787 4.499983 5.159614 12 C 4.028489 2.943837 2.971771 4.064687 4.903180 13 O 3.612534 2.339613 1.355219 2.417176 3.664946 14 H 1.080200 2.130602 3.379147 3.865785 3.389320 15 H 3.866339 3.401485 2.140383 1.080880 2.158965 16 H 3.388284 3.872906 3.380961 2.139047 1.081850 17 H 4.851146 4.301606 5.134770 6.252417 6.630530 18 H 3.363075 3.125313 4.044633 4.940677 5.084118 19 H 3.821547 3.919276 5.244644 6.225211 6.148029 20 H 4.559987 3.454872 3.976946 5.332522 6.095899 21 H 2.147472 3.394756 3.860858 3.393830 2.149377 22 H 4.684072 4.257318 5.414608 6.643882 6.908745 23 H 3.510758 2.638518 2.541784 3.365901 4.084656 24 C 5.371294 4.234828 3.987899 4.973729 5.968837 25 C 6.019840 4.996368 4.463160 5.113030 6.119608 26 C 6.390690 5.174251 5.028852 6.145369 7.194789 27 C 7.369633 6.308450 5.699925 6.299012 7.364899 28 H 5.602719 4.740389 4.117518 4.515719 5.419793 29 C 7.679283 6.452361 6.153975 7.164387 8.283457 30 H 6.310430 5.092183 5.166044 6.418285 7.414287 31 C 8.116518 6.948218 6.447368 7.237696 8.366152 32 H 8.017345 7.032562 6.313574 6.715689 7.746977 33 H 8.486840 7.234092 7.001594 8.077396 9.211741 34 H 4.352557 3.195574 1.966747 2.521504 3.891752 35 Cl 6.075451 5.058657 3.746628 3.736769 5.041659 36 H 3.276339 2.126989 2.714454 4.048539 4.743158 37 O 9.409087 8.239545 7.670389 8.386791 9.539819 38 C 10.383654 9.156824 8.666243 9.497156 10.684580 39 H 11.326171 10.112924 9.554492 10.304647 11.498526 40 H 10.452502 9.260900 8.928894 9.848208 10.973862 41 H 10.286362 8.994528 8.472066 9.350326 10.598035 6 7 8 9 10 6 C 0.000000 7 C 3.820245 0.000000 8 O 4.187542 1.424914 0.000000 9 C 5.045917 2.359893 1.431621 0.000000 10 C 4.991535 2.402810 2.357831 1.521761 0.000000 11 C 4.814555 1.568111 2.373593 2.369310 1.549263 12 C 4.893862 2.580981 3.667094 3.680568 2.475040 13 O 4.133010 2.707157 4.115336 4.942090 4.364627 14 H 2.151865 2.749709 2.422093 3.183310 3.603148 15 H 3.400774 4.633513 5.804443 6.713930 6.147121 16 H 2.148550 5.378719 6.086943 6.972782 6.655566 17 H 6.021091 3.371410 3.296177 2.192196 1.086883 18 H 4.398504 2.783812 2.808364 2.166815 1.089582 19 H 5.077834 3.181288 2.057669 1.089291 2.187780 20 H 5.780653 2.161624 2.781445 2.689225 2.157669 21 H 1.081124 4.692541 4.813243 5.581501 5.647437 22 H 6.058915 2.975086 2.070787 1.093295 2.168385 23 H 4.150217 2.837921 3.906904 4.018751 2.826144 24 C 6.143724 3.811427 4.902738 4.794608 3.515584 25 C 6.522902 4.927543 6.080742 5.999004 4.625525 26 C 7.306295 4.398979 5.356661 5.142556 4.031550 27 C 7.849558 6.156838 7.306142 7.162442 5.781903 28 H 5.908577 4.985592 6.142786 6.140437 4.770581 29 C 8.516011 5.743336 6.717198 6.465590 5.323959 30 H 7.373812 4.047825 4.834006 4.588963 3.717953 31 C 8.764327 6.510890 7.591714 7.374771 6.085777 32 H 8.345838 7.042569 8.215411 8.090245 6.676330 33 H 9.399240 6.374842 7.252688 6.957019 5.944560 34 H 4.634698 3.686445 5.097789 5.859137 5.138822 35 Cl 6.076644 5.613051 7.026859 7.673187 6.758454 36 H 4.442326 1.091204 2.051656 3.110011 3.286757 37 O 10.009158 7.816687 8.898044 8.657786 7.367482 38 C 11.093623 8.549119 9.552582 9.265766 8.084593 39 H 11.973331 9.570525 10.599598 10.312641 9.097328 40 H 11.254427 8.529738 9.404934 8.971406 7.812858 41 H 11.027698 8.336208 9.367792 9.201025 8.133535 11 12 13 14 15 11 C 0.000000 12 C 1.462158 0.000000 13 O 3.016620 2.581725 0.000000 14 H 3.824172 4.497643 4.468265 0.000000 15 H 5.194635 4.543293 2.669865 4.946433 0.000000 16 H 6.205376 5.846758 4.548954 4.287505 2.482078 17 H 2.200746 2.886228 5.124879 4.648308 7.007028 18 H 2.182418 2.628778 4.453739 3.220901 5.791044 19 H 3.325433 4.499684 5.750771 3.061527 7.224193 20 H 1.086796 2.120545 3.496077 4.680697 5.948034 21 H 5.688361 5.831627 5.213927 2.481666 4.296682 22 H 2.814502 4.207538 5.512562 4.174163 7.534105 23 H 2.161336 1.082900 2.552832 4.104914 3.871162 24 C 2.553845 1.380424 3.234097 5.877144 5.205511 25 C 3.815113 2.414263 3.771943 6.653047 5.116802 26 C 3.066129 2.470247 4.083229 6.789369 6.361954 27 C 4.975685 3.666677 4.861707 8.004932 6.156808 28 H 4.076639 2.618834 3.692898 6.307955 4.485546 29 C 4.429651 3.707356 5.105423 8.122802 7.226066 30 H 2.769835 2.730850 4.262311 6.583273 6.754814 31 C 5.232664 4.177574 5.441255 8.670082 7.141672 32 H 5.926455 4.549531 5.548471 8.707347 6.447184 33 H 5.085107 4.586489 5.902796 8.869957 8.150235 34 H 3.806988 3.047130 1.002330 5.286620 2.356596 35 Cl 5.484960 4.399929 2.970691 7.066472 3.020651 36 H 2.160873 3.082116 2.569467 3.555283 4.759831 37 O 6.543195 5.493398 6.626963 9.981523 8.190800 38 C 7.259144 6.413481 7.539391 10.893401 9.333415 39 H 8.287748 7.374923 8.430268 11.868291 10.066702 40 H 7.147357 6.433839 7.859649 10.863598 9.795917 41 H 7.158848 6.414431 7.257292 10.813694 9.168542 16 17 18 19 20 16 H 0.000000 17 H 7.617719 0.000000 18 H 6.023341 1.771291 0.000000 19 H 7.120539 2.744325 2.417856 0.000000 20 H 7.149986 2.440541 3.056349 3.755660 0.000000 21 H 2.479057 6.653797 4.968384 5.411132 6.665583 22 H 7.962787 2.423266 3.053092 1.776367 2.698582 23 H 4.963773 3.388178 2.546486 4.652980 3.060423 24 C 6.831050 3.561529 3.759078 5.658842 2.725635 25 C 6.816491 4.656868 4.600224 6.762437 4.135477 26 C 8.101050 3.832933 4.577453 6.103295 2.692048 27 C 8.000653 5.649732 5.834781 7.957518 5.098293 28 H 6.018924 4.950021 4.506669 6.793041 4.634926 29 C 9.123788 4.998586 5.823939 7.410364 4.016403 30 H 8.390781 3.499389 4.482411 5.602858 2.053629 31 C 9.087120 5.803569 6.369463 8.254302 5.057256 32 H 8.262911 6.558904 6.610177 8.833599 6.129678 33 H 10.081143 5.529526 6.568074 7.926469 4.477514 34 H 4.607659 5.817402 5.148277 6.656487 4.255667 35 Cl 5.432835 7.286085 6.678049 8.459956 5.867390 36 H 5.800770 4.126039 3.817461 4.006981 2.296613 37 O 10.204400 7.019466 7.645643 9.533416 6.317552 38 C 11.404688 7.643418 8.512308 10.183914 6.834616 39 H 12.164533 8.646251 9.475551 11.215256 7.899247 40 H 11.748282 7.245781 8.292987 9.856016 6.661333 41 H 11.342395 7.774691 8.646628 10.179008 6.640248 21 22 23 24 25 21 H 0.000000 22 H 6.614237 0.000000 23 H 5.058788 4.756641 0.000000 24 C 7.100803 5.125752 2.098165 0.000000 25 C 7.452287 6.439033 2.557630 1.428980 0.000000 26 C 8.275634 5.173129 3.414571 1.424444 2.446777 27 C 8.782620 7.486481 3.916474 2.429997 1.360817 28 H 6.788600 6.740964 2.291059 2.165483 1.080069 29 C 9.496348 6.432316 4.528221 2.430076 2.804715 30 H 8.325501 4.435326 3.797444 2.173343 3.429812 31 C 9.731851 7.494863 4.731629 2.798110 2.397382 32 H 9.243132 8.475384 4.611707 3.421378 2.137118 33 H 10.383584 6.761113 5.487882 3.406918 3.882185 34 H 5.701557 6.433408 2.906345 3.368284 3.542523 35 Cl 7.071907 8.235235 4.175870 4.196182 3.708966 36 H 5.357978 3.434114 3.506422 4.079911 5.239702 37 O 10.975247 8.731349 6.006304 4.115382 3.561611 38 C 12.079402 9.176017 7.077814 5.049471 4.790638 39 H 12.953977 10.242194 7.970936 5.998057 5.571941 40 H 12.210842 8.801447 7.166039 5.114819 5.036284 41 H 12.048922 9.060441 7.149540 5.100442 5.016567 26 27 28 29 30 26 C 0.000000 27 C 2.804506 0.000000 28 H 3.422040 2.120548 0.000000 29 C 1.365296 2.455470 3.884466 0.000000 30 H 1.079103 3.883608 4.320647 2.111180 0.000000 31 C 2.401386 1.412471 3.382700 1.415091 3.378411 32 H 3.883396 1.079693 2.473471 3.421385 4.962450 33 H 2.120539 3.432771 4.961948 1.077548 2.427407 34 H 4.263274 4.490323 3.384709 5.076371 4.645986 35 Cl 5.025113 4.177758 3.461221 5.378030 5.694612 36 H 4.437906 6.359134 5.416804 5.714496 3.985951 37 O 3.630136 2.313059 4.431597 2.412660 4.515543 38 C 4.200540 3.660920 5.744980 2.836546 4.845873 39 H 5.244243 4.325837 6.445812 3.887755 5.923898 40 H 4.135365 4.036733 6.031582 2.827189 4.649609 41 H 4.128748 4.022920 6.003386 2.825795 4.645785 31 32 33 34 35 31 C 0.000000 32 H 2.148918 0.000000 33 H 2.170959 4.309473 0.000000 34 H 5.176305 5.036660 5.920180 0.000000 35 Cl 4.999258 4.338315 6.236261 1.972186 0.000000 36 H 6.569078 7.273987 6.241235 3.550808 5.486885 37 O 1.319542 2.511162 2.701796 6.264016 5.780334 38 C 2.395699 3.951132 2.536131 7.252853 6.872651 39 H 3.239410 4.370741 3.616055 8.062903 7.471898 40 H 2.723040 4.452523 2.335542 7.696653 7.545241 41 H 2.717006 4.435099 2.344828 6.981995 6.649473 36 37 38 39 40 36 H 0.000000 37 O 7.830833 0.000000 38 C 8.455171 1.440164 0.000000 39 H 9.481812 2.017024 1.083718 0.000000 40 H 8.493007 2.085205 1.088234 1.780551 0.000000 41 H 8.106581 2.084258 1.088312 1.780683 1.789610 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3881480 0.1584780 0.1213075 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1899.4892944134 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1899.3979595457 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53925 LenP2D= 109302. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.96D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000348 -0.000930 -0.000756 Rot= 1.000000 0.000834 0.000004 -0.000103 Ang= 0.10 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 27072048. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 2998. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2697 578. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 2998. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2983 498. Error on total polarization charges = 0.01954 SCF Done: E(RB3LYP) = -1383.68742908 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.60192367D+02 **** Warning!!: The smallest alpha delta epsilon is 0.95849699D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41701 -19.20838 -19.14920 -19.14128 -10.29491 Alpha occ. eigenvalues -- -10.25716 -10.24707 -10.24207 -10.23707 -10.22784 Alpha occ. eigenvalues -- -10.22657 -10.22192 -10.22071 -10.21374 -10.21118 Alpha occ. eigenvalues -- -10.20512 -10.19574 -10.18263 -10.17859 -10.17772 Alpha occ. eigenvalues -- -10.17318 -10.17137 -9.34978 -7.10610 -7.10539 Alpha occ. eigenvalues -- -7.10534 -1.12100 -1.05827 -1.05301 -0.90605 Alpha occ. eigenvalues -- -0.86208 -0.85172 -0.80373 -0.79772 -0.78710 Alpha occ. eigenvalues -- -0.75457 -0.74411 -0.73037 -0.70900 -0.69077 Alpha occ. eigenvalues -- -0.65786 -0.63844 -0.62943 -0.61165 -0.60742 Alpha occ. eigenvalues -- -0.57826 -0.57092 -0.54648 -0.54577 -0.52849 Alpha occ. eigenvalues -- -0.51291 -0.50437 -0.49807 -0.48904 -0.47901 Alpha occ. eigenvalues -- -0.47658 -0.46748 -0.45374 -0.44462 -0.44342 Alpha occ. eigenvalues -- -0.43548 -0.43222 -0.42664 -0.42099 -0.41501 Alpha occ. eigenvalues -- -0.40247 -0.39556 -0.38800 -0.37833 -0.37384 Alpha occ. eigenvalues -- -0.36830 -0.36222 -0.35780 -0.34673 -0.34242 Alpha occ. eigenvalues -- -0.33936 -0.30258 -0.28277 -0.27553 -0.25914 Alpha occ. eigenvalues -- -0.25547 -0.25000 -0.24914 -0.23138 Alpha virt. eigenvalues -- -0.13553 -0.04369 -0.01895 -0.00785 -0.00323 Alpha virt. eigenvalues -- 0.03211 0.04143 0.04503 0.05028 0.05646 Alpha virt. eigenvalues -- 0.06530 0.07302 0.07580 0.08561 0.08670 Alpha virt. eigenvalues -- 0.09220 0.09618 0.09813 0.10447 0.10965 Alpha virt. eigenvalues -- 0.11291 0.11664 0.12190 0.12304 0.12999 Alpha virt. eigenvalues -- 0.13390 0.14112 0.14368 0.14815 0.15398 Alpha virt. eigenvalues -- 0.16428 0.16696 0.17251 0.17853 0.18327 Alpha virt. eigenvalues -- 0.18827 0.19556 0.19856 0.20071 0.20359 Alpha virt. eigenvalues -- 0.21164 0.21336 0.21474 0.21943 0.22750 Alpha virt. eigenvalues -- 0.22936 0.23239 0.23677 0.24422 0.24727 Alpha virt. eigenvalues -- 0.25002 0.25611 0.25911 0.27036 0.27170 Alpha virt. eigenvalues -- 0.27679 0.28004 0.28438 0.29140 0.29517 Alpha virt. eigenvalues -- 0.30395 0.30583 0.31045 0.32102 0.32283 Alpha virt. eigenvalues -- 0.32528 0.33466 0.33507 0.33738 0.34162 Alpha virt. eigenvalues -- 0.34753 0.35106 0.35271 0.35499 0.36188 Alpha virt. eigenvalues -- 0.36607 0.37013 0.37386 0.37704 0.38318 Alpha virt. eigenvalues -- 0.38541 0.38775 0.39305 0.39623 0.39695 Alpha virt. eigenvalues -- 0.40280 0.40563 0.40953 0.41177 0.41582 Alpha virt. eigenvalues -- 0.42280 0.42473 0.42873 0.42915 0.43393 Alpha virt. eigenvalues -- 0.43879 0.44173 0.44422 0.44755 0.45164 Alpha virt. eigenvalues -- 0.45557 0.45920 0.46390 0.46566 0.47135 Alpha virt. eigenvalues -- 0.47238 0.47662 0.48162 0.48374 0.49045 Alpha virt. eigenvalues -- 0.49308 0.49684 0.50097 0.50335 0.51044 Alpha virt. eigenvalues -- 0.51517 0.52053 0.52556 0.53367 0.53863 Alpha virt. eigenvalues -- 0.54112 0.55251 0.55599 0.57146 0.57979 Alpha virt. eigenvalues -- 0.58190 0.58824 0.59640 0.59845 0.60372 Alpha virt. eigenvalues -- 0.60639 0.61222 0.61604 0.62197 0.62416 Alpha virt. eigenvalues -- 0.63312 0.63986 0.64591 0.65133 0.66029 Alpha virt. eigenvalues -- 0.66514 0.66882 0.67173 0.67706 0.68021 Alpha virt. eigenvalues -- 0.68122 0.68764 0.69417 0.70697 0.71221 Alpha virt. eigenvalues -- 0.71894 0.72137 0.72708 0.73521 0.74275 Alpha virt. eigenvalues -- 0.74609 0.75114 0.76119 0.76369 0.76886 Alpha virt. eigenvalues -- 0.77565 0.78391 0.78819 0.79142 0.79931 Alpha virt. eigenvalues -- 0.80202 0.81123 0.81567 0.82129 0.83115 Alpha virt. eigenvalues -- 0.83537 0.84421 0.85044 0.85632 0.86440 Alpha virt. eigenvalues -- 0.86845 0.87865 0.88159 0.89184 0.89637 Alpha virt. eigenvalues -- 0.90440 0.90978 0.91591 0.91996 0.92359 Alpha virt. eigenvalues -- 0.92952 0.93500 0.94490 0.94537 0.94984 Alpha virt. eigenvalues -- 0.95428 0.96122 0.96452 0.97198 0.97652 Alpha virt. eigenvalues -- 0.98023 0.98736 0.99265 0.99762 1.00318 Alpha virt. eigenvalues -- 1.00507 1.01460 1.02096 1.02200 1.03751 Alpha virt. eigenvalues -- 1.04030 1.04535 1.04725 1.05153 1.06534 Alpha virt. eigenvalues -- 1.06881 1.07355 1.07837 1.08341 1.08802 Alpha virt. eigenvalues -- 1.09495 1.10547 1.11095 1.11935 1.13126 Alpha virt. eigenvalues -- 1.13636 1.14118 1.15309 1.15561 1.16472 Alpha virt. eigenvalues -- 1.17078 1.17543 1.18197 1.18747 1.19248 Alpha virt. eigenvalues -- 1.19551 1.20008 1.21159 1.21355 1.21874 Alpha virt. eigenvalues -- 1.22286 1.23702 1.24103 1.24586 1.25238 Alpha virt. eigenvalues -- 1.25724 1.26843 1.26990 1.28006 1.29403 Alpha virt. eigenvalues -- 1.29856 1.30083 1.30493 1.31468 1.31899 Alpha virt. eigenvalues -- 1.32135 1.32699 1.33083 1.34143 1.34219 Alpha virt. eigenvalues -- 1.35062 1.35552 1.35665 1.36599 1.36929 Alpha virt. eigenvalues -- 1.37598 1.38102 1.38805 1.38916 1.39272 Alpha virt. eigenvalues -- 1.39892 1.40253 1.41222 1.42040 1.43116 Alpha virt. eigenvalues -- 1.43463 1.43829 1.44329 1.45288 1.45446 Alpha virt. eigenvalues -- 1.46026 1.47417 1.47547 1.48066 1.49332 Alpha virt. eigenvalues -- 1.49588 1.50392 1.50537 1.51547 1.52091 Alpha virt. eigenvalues -- 1.52648 1.53041 1.53217 1.54101 1.54960 Alpha virt. eigenvalues -- 1.55421 1.56627 1.57460 1.57514 1.58334 Alpha virt. eigenvalues -- 1.59375 1.59512 1.59672 1.61701 1.62407 Alpha virt. eigenvalues -- 1.63472 1.64271 1.64422 1.65026 1.65622 Alpha virt. eigenvalues -- 1.66496 1.67131 1.67654 1.68206 1.69049 Alpha virt. eigenvalues -- 1.70086 1.72297 1.73019 1.73221 1.73460 Alpha virt. eigenvalues -- 1.74697 1.76165 1.76713 1.77884 1.78888 Alpha virt. eigenvalues -- 1.80119 1.81094 1.81559 1.82266 1.83445 Alpha virt. eigenvalues -- 1.83700 1.84388 1.85168 1.85555 1.86728 Alpha virt. eigenvalues -- 1.87372 1.88048 1.88799 1.89830 1.90324 Alpha virt. eigenvalues -- 1.90542 1.91379 1.92776 1.93672 1.94328 Alpha virt. eigenvalues -- 1.96380 1.96839 1.97450 1.98051 1.99584 Alpha virt. eigenvalues -- 2.00216 2.00538 2.02255 2.03260 2.03841 Alpha virt. eigenvalues -- 2.04236 2.04948 2.06451 2.07328 2.08628 Alpha virt. eigenvalues -- 2.09430 2.10926 2.11596 2.11915 2.13227 Alpha virt. eigenvalues -- 2.14000 2.14984 2.15722 2.16451 2.16843 Alpha virt. eigenvalues -- 2.17314 2.18166 2.18559 2.18844 2.19422 Alpha virt. eigenvalues -- 2.21140 2.21661 2.22450 2.23049 2.24107 Alpha virt. eigenvalues -- 2.25062 2.25966 2.26801 2.27791 2.28104 Alpha virt. eigenvalues -- 2.29087 2.30604 2.31145 2.31750 2.33290 Alpha virt. eigenvalues -- 2.33893 2.34079 2.35204 2.36754 2.37071 Alpha virt. eigenvalues -- 2.37477 2.38615 2.40449 2.41701 2.42165 Alpha virt. eigenvalues -- 2.43412 2.45359 2.46346 2.48288 2.49597 Alpha virt. eigenvalues -- 2.50130 2.50528 2.52346 2.53781 2.54380 Alpha virt. eigenvalues -- 2.55150 2.57077 2.57333 2.58300 2.59993 Alpha virt. eigenvalues -- 2.60972 2.61979 2.63135 2.64385 2.64659 Alpha virt. eigenvalues -- 2.65715 2.66311 2.66501 2.67552 2.68529 Alpha virt. eigenvalues -- 2.68832 2.70457 2.70725 2.71026 2.72005 Alpha virt. eigenvalues -- 2.72432 2.73512 2.73942 2.74247 2.75012 Alpha virt. eigenvalues -- 2.76117 2.76265 2.76458 2.76892 2.77940 Alpha virt. eigenvalues -- 2.78428 2.78747 2.80145 2.80252 2.81346 Alpha virt. eigenvalues -- 2.82269 2.82839 2.83592 2.84310 2.84796 Alpha virt. eigenvalues -- 2.85154 2.85562 2.86062 2.86310 2.86866 Alpha virt. eigenvalues -- 2.87808 2.88433 2.89527 2.90179 2.91082 Alpha virt. eigenvalues -- 2.91465 2.92025 2.92348 2.93044 2.93444 Alpha virt. eigenvalues -- 2.95316 2.95681 2.96325 2.96537 2.97506 Alpha virt. eigenvalues -- 2.98006 2.98417 2.98598 2.99652 3.00551 Alpha virt. eigenvalues -- 3.00989 3.01447 3.01955 3.02383 3.03129 Alpha virt. eigenvalues -- 3.03339 3.03632 3.03841 3.04820 3.05158 Alpha virt. eigenvalues -- 3.05887 3.06445 3.06902 3.07007 3.07642 Alpha virt. eigenvalues -- 3.08117 3.09425 3.09934 3.10277 3.10987 Alpha virt. eigenvalues -- 3.12317 3.12388 3.13301 3.13510 3.13908 Alpha virt. eigenvalues -- 3.14300 3.15273 3.15877 3.16190 3.16707 Alpha virt. eigenvalues -- 3.17355 3.17565 3.18119 3.19587 3.20469 Alpha virt. eigenvalues -- 3.20609 3.21207 3.21256 3.22599 3.22756 Alpha virt. eigenvalues -- 3.23573 3.24362 3.24851 3.25256 3.26584 Alpha virt. eigenvalues -- 3.26951 3.27484 3.27697 3.28327 3.28720 Alpha virt. eigenvalues -- 3.29180 3.29824 3.30127 3.31137 3.31276 Alpha virt. eigenvalues -- 3.32452 3.33784 3.33986 3.34552 3.35199 Alpha virt. eigenvalues -- 3.35809 3.36223 3.37098 3.37389 3.38289 Alpha virt. eigenvalues -- 3.38714 3.39447 3.40122 3.40786 3.41562 Alpha virt. eigenvalues -- 3.42532 3.42959 3.44222 3.44650 3.44831 Alpha virt. eigenvalues -- 3.45111 3.45456 3.45878 3.46318 3.47386 Alpha virt. eigenvalues -- 3.48395 3.49074 3.49729 3.50240 3.50399 Alpha virt. eigenvalues -- 3.50895 3.51418 3.52037 3.52587 3.52860 Alpha virt. eigenvalues -- 3.54019 3.54791 3.55104 3.56270 3.56785 Alpha virt. eigenvalues -- 3.58515 3.58715 3.59373 3.59633 3.60668 Alpha virt. eigenvalues -- 3.61415 3.61957 3.62639 3.63404 3.64707 Alpha virt. eigenvalues -- 3.65139 3.65879 3.67120 3.67535 3.68020 Alpha virt. eigenvalues -- 3.69108 3.69141 3.70687 3.70983 3.71740 Alpha virt. eigenvalues -- 3.72072 3.73157 3.73641 3.74492 3.75879 Alpha virt. eigenvalues -- 3.76006 3.76780 3.77448 3.77598 3.78342 Alpha virt. eigenvalues -- 3.79256 3.79807 3.80180 3.80653 3.81244 Alpha virt. eigenvalues -- 3.81674 3.82418 3.83063 3.84356 3.85376 Alpha virt. eigenvalues -- 3.85733 3.86143 3.86324 3.87150 3.87239 Alpha virt. eigenvalues -- 3.87896 3.88518 3.88687 3.89598 3.90526 Alpha virt. eigenvalues -- 3.91298 3.91485 3.91908 3.92957 3.94381 Alpha virt. eigenvalues -- 3.95009 3.96254 3.96751 3.97464 3.97647 Alpha virt. eigenvalues -- 3.98348 3.99112 4.00012 4.01118 4.02115 Alpha virt. eigenvalues -- 4.02731 4.03081 4.04369 4.05098 4.05332 Alpha virt. eigenvalues -- 4.06467 4.07045 4.07540 4.08882 4.09351 Alpha virt. eigenvalues -- 4.09479 4.10061 4.10811 4.11817 4.12286 Alpha virt. eigenvalues -- 4.12790 4.13672 4.14281 4.15200 4.16019 Alpha virt. eigenvalues -- 4.16996 4.17786 4.18738 4.19664 4.19922 Alpha virt. eigenvalues -- 4.20561 4.20752 4.21384 4.22242 4.22956 Alpha virt. eigenvalues -- 4.23034 4.23883 4.24590 4.24889 4.25448 Alpha virt. eigenvalues -- 4.25840 4.27299 4.27591 4.28201 4.28533 Alpha virt. eigenvalues -- 4.29331 4.29984 4.30743 4.32127 4.32859 Alpha virt. eigenvalues -- 4.33489 4.33826 4.34516 4.35684 4.37461 Alpha virt. eigenvalues -- 4.38195 4.38386 4.38806 4.40228 4.41825 Alpha virt. eigenvalues -- 4.43728 4.44019 4.44496 4.45379 4.47355 Alpha virt. eigenvalues -- 4.48222 4.48889 4.49394 4.50587 4.52071 Alpha virt. eigenvalues -- 4.52112 4.52491 4.53059 4.53616 4.55010 Alpha virt. eigenvalues -- 4.56095 4.57859 4.59521 4.60878 4.61040 Alpha virt. eigenvalues -- 4.61614 4.63832 4.64788 4.65488 4.66299 Alpha virt. eigenvalues -- 4.67936 4.68597 4.68769 4.70198 4.70743 Alpha virt. eigenvalues -- 4.70863 4.71550 4.72499 4.72870 4.73599 Alpha virt. eigenvalues -- 4.74626 4.75977 4.76603 4.77425 4.79905 Alpha virt. eigenvalues -- 4.80521 4.81006 4.81514 4.83033 4.85573 Alpha virt. eigenvalues -- 4.86933 4.89025 4.89984 4.90019 4.90804 Alpha virt. eigenvalues -- 4.91763 4.93429 4.93966 4.95556 4.95853 Alpha virt. eigenvalues -- 4.96666 4.97206 4.98478 4.99666 5.00090 Alpha virt. eigenvalues -- 5.02121 5.02180 5.03346 5.04342 5.05587 Alpha virt. eigenvalues -- 5.07681 5.10130 5.11585 5.11679 5.13094 Alpha virt. eigenvalues -- 5.14207 5.14718 5.16784 5.17184 5.18450 Alpha virt. eigenvalues -- 5.19215 5.19855 5.21862 5.23140 5.24852 Alpha virt. eigenvalues -- 5.25708 5.26415 5.26724 5.29489 5.29887 Alpha virt. eigenvalues -- 5.30224 5.31685 5.32070 5.33293 5.34176 Alpha virt. eigenvalues -- 5.35308 5.36430 5.37553 5.38625 5.40307 Alpha virt. eigenvalues -- 5.42271 5.42802 5.44568 5.45466 5.47999 Alpha virt. eigenvalues -- 5.50571 5.51868 5.52312 5.53310 5.54543 Alpha virt. eigenvalues -- 5.54820 5.55762 5.57873 5.58913 5.60495 Alpha virt. eigenvalues -- 5.61153 5.63986 5.64497 5.66427 5.68603 Alpha virt. eigenvalues -- 5.69458 5.70815 5.73261 5.75344 5.76503 Alpha virt. eigenvalues -- 5.79338 5.81858 5.84512 5.87311 5.89181 Alpha virt. eigenvalues -- 5.93505 5.94919 5.98855 6.00878 6.05899 Alpha virt. eigenvalues -- 6.06427 6.09547 6.10332 6.20487 6.21434 Alpha virt. eigenvalues -- 6.25464 6.31597 6.32591 6.42026 6.43306 Alpha virt. eigenvalues -- 6.49538 6.58364 6.66443 6.68322 6.78650 Alpha virt. eigenvalues -- 6.81876 6.84439 6.86028 6.89844 6.90588 Alpha virt. eigenvalues -- 6.91249 6.92825 7.15177 7.16726 7.26306 Alpha virt. eigenvalues -- 7.28437 7.41444 7.47087 7.48992 7.57443 Alpha virt. eigenvalues -- 8.13106 8.13223 8.16938 8.19535 8.27238 Alpha virt. eigenvalues -- 10.78273 10.82041 10.96925 22.65696 22.80049 Alpha virt. eigenvalues -- 23.01259 23.06100 23.11644 23.13770 23.14822 Alpha virt. eigenvalues -- 23.20272 23.22389 23.25741 23.27865 23.31846 Alpha virt. eigenvalues -- 23.35382 23.41208 23.49310 23.55487 24.02279 Alpha virt. eigenvalues -- 24.05867 24.82018 44.24516 44.31285 44.42593 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.335254 0.019656 0.264395 -0.274068 0.144210 0.301674 2 C 0.019656 6.447569 -0.465243 0.348211 -0.296161 0.158614 3 C 0.264395 -0.465243 5.904200 -0.028833 0.304172 -0.282084 4 C -0.274068 0.348211 -0.028833 5.505188 0.119667 0.171831 5 C 0.144210 -0.296161 0.304172 0.119667 5.265027 0.277094 6 C 0.301674 0.158614 -0.282084 0.171831 0.277094 5.161518 7 C -0.063604 0.256287 -0.060936 0.005226 -0.003707 0.005422 8 O 0.035006 -0.133632 0.006784 -0.000545 0.000496 0.001455 9 C -0.009131 0.025636 0.000798 0.000255 -0.000183 0.000019 10 C 0.003567 -0.029081 0.004612 -0.000757 0.000436 -0.000723 11 C 0.038150 -0.025348 -0.063884 0.004080 -0.001998 0.002810 12 C -0.011327 -0.009216 -0.010317 -0.000236 0.000991 -0.001208 13 O 0.005027 -0.164450 0.374099 -0.078567 0.012028 -0.001914 14 H 0.437797 -0.067032 0.017769 -0.007590 0.013579 -0.036483 15 H -0.013635 0.045583 -0.114124 0.455548 -0.078783 0.025122 16 H 0.009516 -0.004560 0.012039 -0.037470 0.427224 -0.037832 17 H -0.000200 0.000518 -0.000002 -0.000012 0.000002 -0.000001 18 H 0.002154 -0.001677 0.001723 -0.000093 -0.000038 0.000429 19 H -0.002055 0.007352 -0.000318 0.000040 -0.000037 -0.000270 20 H -0.000802 0.009971 -0.000881 0.000097 -0.000010 0.000025 21 H -0.044563 0.012366 -0.004892 0.012201 -0.040011 0.434390 22 H 0.000952 -0.003237 0.000384 -0.000020 0.000006 0.000024 23 H -0.002690 0.013027 -0.008038 0.005247 -0.001020 0.000942 24 C 0.002315 -0.036301 0.026652 -0.003557 0.001274 -0.000836 25 C -0.000110 0.001610 -0.001920 0.000232 -0.000074 0.000062 26 C -0.000087 -0.000847 0.002319 0.000297 -0.000023 0.000003 27 C 0.000051 -0.001010 0.000462 -0.000357 0.000083 -0.000022 28 H -0.000117 -0.000128 0.000138 0.001592 -0.000201 0.000048 29 C 0.000014 -0.000187 -0.000060 -0.000052 0.000004 -0.000002 30 H 0.000008 -0.000192 0.000156 0.000008 -0.000001 0.000000 31 C -0.000004 0.000087 0.000041 0.000036 -0.000005 0.000001 32 H 0.000000 -0.000004 0.000001 -0.000004 0.000001 -0.000000 33 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 34 H 0.001265 0.008453 -0.027558 -0.014099 0.004342 -0.000893 35 Cl -0.000530 0.001004 -0.005662 -0.006251 -0.005829 0.000622 36 H 0.004265 -0.072417 0.003103 0.000468 -0.000430 0.000603 37 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 40 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.063604 0.035006 -0.009131 0.003567 0.038150 -0.011327 2 C 0.256287 -0.133632 0.025636 -0.029081 -0.025348 -0.009216 3 C -0.060936 0.006784 0.000798 0.004612 -0.063884 -0.010317 4 C 0.005226 -0.000545 0.000255 -0.000757 0.004080 -0.000236 5 C -0.003707 0.000496 -0.000183 0.000436 -0.001998 0.000991 6 C 0.005422 0.001455 0.000019 -0.000723 0.002810 -0.001208 7 C 4.793759 0.329449 -0.042730 -0.012656 0.276099 -0.044871 8 O 0.329449 8.044813 0.283578 -0.064347 -0.078182 0.015705 9 C -0.042730 0.283578 4.724110 0.283933 -0.070373 0.005905 10 C -0.012656 -0.064347 0.283933 4.991647 0.292555 -0.025971 11 C 0.276099 -0.078182 -0.070373 0.292555 5.124665 0.127300 12 C -0.044871 0.015705 0.005905 -0.025971 0.127300 5.538661 13 O 0.005796 -0.000155 0.000217 0.001349 0.021011 -0.014724 14 H -0.010487 0.025297 -0.003094 0.000532 0.003116 -0.000143 15 H -0.000915 0.000009 -0.000001 -0.000023 0.000593 0.000645 16 H 0.000207 0.000001 0.000000 0.000002 -0.000023 -0.000002 17 H 0.007376 0.004545 -0.020742 0.409255 -0.026662 -0.000051 18 H -0.012665 0.005300 -0.031115 0.419448 -0.030716 0.002664 19 H 0.014849 -0.045519 0.412464 -0.023198 -0.001925 -0.000589 20 H -0.021803 0.005316 0.002533 -0.037065 0.444125 -0.040357 21 H -0.000357 -0.000127 0.000021 -0.000021 0.000005 0.000000 22 H -0.026000 -0.037136 0.414780 -0.040812 0.018395 0.001015 23 H -0.009296 0.000113 0.000143 -0.005720 -0.032880 0.411504 24 C 0.020899 -0.000809 0.001397 0.005253 -0.030604 0.118413 25 C -0.000879 0.000055 -0.000017 0.001674 0.012253 -0.011276 26 C -0.002594 0.000030 -0.000210 -0.001775 -0.024211 -0.091063 27 C 0.000197 -0.000000 -0.000002 0.000059 -0.003498 -0.033839 28 H 0.000167 0.000002 0.000012 0.000108 0.000942 -0.008967 29 C -0.000171 -0.000002 -0.000057 0.000410 -0.002207 0.015712 30 H -0.000905 -0.000069 0.000015 -0.000188 -0.000316 -0.002711 31 C -0.000026 -0.000000 -0.000002 0.000088 -0.000137 -0.001676 32 H -0.000000 -0.000000 0.000000 -0.000003 0.000014 -0.000606 33 H 0.000003 0.000000 0.000001 -0.000009 0.000136 -0.000660 34 H -0.004724 -0.000004 -0.000020 0.000015 -0.000959 0.003582 35 Cl 0.000958 -0.000000 0.000002 0.000002 0.000256 -0.014571 36 H 0.383399 -0.024818 0.001657 0.007774 -0.003977 -0.000997 37 O 0.000000 0.000000 -0.000000 -0.000000 -0.000004 0.000075 38 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000076 39 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000001 40 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000007 41 H 0.000000 -0.000000 0.000000 -0.000000 0.000001 -0.000006 13 14 15 16 17 18 1 C 0.005027 0.437797 -0.013635 0.009516 -0.000200 0.002154 2 C -0.164450 -0.067032 0.045583 -0.004560 0.000518 -0.001677 3 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-0.037065 -0.000021 -0.040812 -0.005720 0.005253 11 C -0.001925 0.444125 0.000005 0.018395 -0.032880 -0.030604 12 C -0.000589 -0.040357 0.000000 0.001015 0.411504 0.118413 13 O 0.000007 -0.000992 0.000012 -0.000011 -0.015748 0.012162 14 H -0.003147 -0.000117 -0.004000 0.000798 -0.000094 0.000093 15 H 0.000000 -0.000000 0.000011 0.000000 0.000175 -0.001521 16 H -0.000000 -0.000000 -0.003890 0.000000 -0.000001 0.000016 17 H 0.002667 -0.004955 0.000000 -0.006329 0.000202 0.000005 18 H -0.013133 0.004412 -0.000010 0.007969 0.001091 -0.000895 19 H 0.607864 0.000456 0.000012 -0.052236 -0.000042 -0.000002 20 H 0.000456 0.570974 -0.000000 -0.000859 0.002327 -0.004052 21 H 0.000012 -0.000000 0.493845 -0.000001 0.000000 -0.000005 22 H -0.052236 -0.000859 -0.000001 0.625761 0.000037 -0.000239 23 H -0.000042 0.002327 0.000000 0.000037 0.478804 -0.017414 24 C -0.000002 -0.004052 -0.000005 -0.000239 -0.017414 5.445682 25 C -0.000005 0.000885 0.000000 0.000019 -0.009357 0.147703 26 C -0.000030 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0.000017 0.430760 -0.002615 34 H -0.001338 -0.000008 0.001283 -0.001195 0.000098 0.000036 35 Cl -0.041751 0.000546 0.028155 0.015902 0.001065 0.000013 36 H 0.000003 0.001191 -0.000022 0.000001 0.000039 0.000349 37 O 0.001563 0.013255 -0.049689 -0.000137 -0.081284 -0.000066 38 C -0.000259 -0.005765 0.001789 0.000023 -0.007426 -0.000074 39 H 0.000110 0.000501 -0.001092 0.000000 -0.000897 0.000002 40 H -0.000377 -0.002442 0.002562 -0.000002 0.004319 -0.000027 41 H -0.000088 -0.001476 0.001446 -0.000002 0.003637 -0.000000 31 32 33 34 35 36 1 C -0.000004 0.000000 0.000000 0.001265 -0.000530 0.004265 2 C 0.000087 -0.000004 0.000000 0.008453 0.001004 -0.072417 3 C 0.000041 0.000001 -0.000002 -0.027558 -0.005662 0.003103 4 C 0.000036 -0.000004 -0.000000 -0.014099 -0.006251 0.000468 5 C -0.000005 0.000001 0.000000 0.004342 -0.005829 -0.000430 6 C 0.000001 -0.000000 -0.000000 -0.000893 0.000622 0.000603 7 C -0.000026 -0.000000 0.000003 -0.004724 0.000958 0.383399 8 O -0.000000 -0.000000 0.000000 -0.000004 -0.000000 -0.024818 9 C -0.000002 0.000000 0.000001 -0.000020 0.000002 0.001657 10 C 0.000088 -0.000003 -0.000009 0.000015 0.000002 0.007774 11 C -0.000137 0.000014 0.000136 -0.000959 0.000256 -0.003977 12 C -0.001676 -0.000606 -0.000660 0.003582 -0.014571 -0.000997 13 O 0.000104 -0.000001 -0.000001 0.318917 -0.053611 0.007944 14 H -0.000000 0.000000 -0.000000 0.000041 -0.000002 0.001117 15 H 0.000017 -0.000004 -0.000000 -0.000294 0.041088 0.000081 16 H -0.000000 0.000000 0.000000 -0.000008 -0.000181 0.000001 17 H -0.000010 0.000000 0.000002 -0.000000 0.000000 -0.000403 18 H 0.000012 -0.000000 -0.000000 0.000004 -0.000001 0.000366 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.001358 20 H -0.000049 -0.000000 0.000031 -0.000145 -0.000001 -0.009873 21 H 0.000000 -0.000000 -0.000000 -0.000008 0.000002 0.000014 22 H 0.000001 -0.000000 -0.000001 0.000001 -0.000000 0.002545 23 H 0.000294 -0.000059 0.000002 -0.000200 -0.000823 0.000571 24 C -0.131848 0.014094 0.007448 0.000744 0.023574 -0.000043 25 C 0.102063 -0.034818 -0.000158 -0.001338 -0.041751 0.000003 26 C 0.131836 -0.006246 -0.022715 -0.000008 0.000546 0.001191 27 C 0.235822 0.441134 0.003438 0.001283 0.028155 -0.000022 28 H 0.016733 -0.007360 0.000017 -0.001195 0.015902 0.000001 29 C 0.189383 0.016394 0.430760 0.000098 0.001065 0.000039 30 H 0.000988 0.000053 -0.002615 0.000036 0.000013 0.000349 31 C 4.918875 -0.070915 -0.037439 -0.000343 -0.005598 0.000011 32 H -0.070915 0.484141 -0.000010 0.000026 0.000915 0.000000 33 H -0.037439 -0.000010 0.469106 0.000001 0.000010 -0.000002 34 H -0.000343 0.000026 0.000001 0.393197 0.088127 0.000228 35 Cl -0.005598 0.000915 0.000010 0.088127 17.757313 0.000019 36 H 0.000011 0.000000 -0.000002 0.000228 0.000019 0.583284 37 O 0.405344 0.010449 -0.007628 0.000000 -0.000003 0.000000 38 C -0.055160 -0.000448 0.003506 -0.000000 -0.000009 0.000000 39 H 0.003126 -0.000213 -0.000493 -0.000000 0.000000 0.000000 40 H -0.008184 0.000159 0.001441 0.000000 0.000000 0.000000 41 H -0.007358 0.000124 0.001014 -0.000000 -0.000000 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 0.000000 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 8 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 9 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 C -0.000000 0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000000 -0.000000 -0.000000 0.000001 12 C 0.000075 0.000076 -0.000001 0.000007 -0.000006 13 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 0.000000 0.000000 17 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 -0.000000 -0.000000 0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.002017 0.000739 -0.000076 0.000366 0.000153 25 C 0.001563 -0.000259 0.000110 -0.000377 -0.000088 26 C 0.013255 -0.005765 0.000501 -0.002442 -0.001476 27 C -0.049689 0.001789 -0.001092 0.002562 0.001446 28 H -0.000137 0.000023 0.000000 -0.000002 -0.000002 29 C -0.081284 -0.007426 -0.000897 0.004319 0.003637 30 H -0.000066 -0.000074 0.000002 -0.000027 -0.000000 31 C 0.405344 -0.055160 0.003126 -0.008184 -0.007358 32 H 0.010449 -0.000448 -0.000213 0.000159 0.000124 33 H -0.007628 0.003506 -0.000493 0.001441 0.001014 34 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000003 -0.000009 0.000000 0.000000 -0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.808481 0.229874 -0.027127 -0.036260 -0.036044 38 C 0.229874 4.764358 0.404155 0.409070 0.409880 39 H -0.027127 0.404155 0.516577 -0.018762 -0.018466 40 H -0.036260 0.409070 -0.018762 0.539126 -0.031495 41 H -0.036044 0.409880 -0.018466 -0.031495 0.536894 Mulliken charges: 1 1 C -0.182354 2 C -0.045222 3 C 0.150908 4 C -0.177713 5 C -0.142129 6 C -0.180439 7 C 0.219236 8 O -0.372610 9 C 0.020199 10 C -0.180371 11 C 0.031399 12 C 0.083130 13 O -0.390016 14 H 0.148760 15 H 0.108101 16 H 0.148391 17 H 0.111245 18 H 0.103775 19 H 0.098182 20 H 0.083734 21 H 0.145007 22 H 0.093769 23 H 0.175842 24 C -0.000453 25 C -0.056830 26 C -0.143909 27 C -0.187590 28 H 0.138595 29 C -0.147799 30 H 0.161444 31 C 0.313890 32 H 0.153187 33 H 0.154819 34 H 0.231437 35 Cl -0.824751 36 H 0.115305 37 O -0.228782 38 C -0.154330 39 H 0.142657 40 H 0.140501 41 H 0.141786 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033594 2 C -0.045222 3 C 0.150908 4 C -0.069612 5 C 0.006262 6 C -0.035432 7 C 0.334541 8 O -0.372610 9 C 0.212150 10 C 0.034649 11 C 0.115133 12 C 0.258972 13 O -0.158579 24 C -0.000453 25 C 0.081764 26 C 0.017534 27 C -0.034403 29 C 0.007020 31 C 0.313890 35 Cl -0.824751 37 O -0.228782 38 C 0.270614 Electronic spatial extent (au): = 8799.0939 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.4634 Y= 16.9851 Z= 3.4698 Tot= 19.2915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -90.7596 YY= -179.0100 ZZ= -136.5788 XY= -14.1727 XZ= 13.2852 YZ= -12.5057 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.6899 YY= -43.5606 ZZ= -1.1293 XY= -14.1727 XZ= 13.2852 YZ= -12.5057 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -371.7557 YYY= 427.2136 ZZZ= 29.3945 XYY= 41.4929 XXY= 87.4929 XXZ= 2.4153 XZZ= -27.7284 YZZ= 68.4121 YYZ= 53.9439 XYZ= 20.3975 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5930.1674 YYYY= -4071.8494 ZZZZ= -600.8878 XXXY= -170.7025 XXXZ= 415.4473 YYYX= -186.6336 YYYZ= -116.7944 ZZZX= -29.7620 ZZZY= 16.0175 XXYY= -1849.2568 XXZZ= -1401.1568 YYZZ= -672.4070 XXYZ= -29.5813 YYXZ= 12.4918 ZZXY= -7.3784 N-N= 1.899397959546D+03 E-N=-7.044231479542D+03 KE= 1.378343899286D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 592.526 32.693 367.166 28.603 -34.429 283.942 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53925 LenP2D= 109302. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007111 0.000021375 -0.000024257 2 6 -0.000007758 -0.000003353 -0.000015875 3 6 0.000006540 -0.000005486 0.000012877 4 6 0.000020712 0.000016084 0.000027713 5 6 0.000019696 0.000041814 0.000018082 6 6 0.000002803 0.000042400 -0.000008633 7 6 -0.000016516 -0.000007698 -0.000033097 8 8 -0.000118890 0.000069497 -0.000006615 9 6 0.000075656 -0.000015606 -0.000035082 10 6 0.000026337 -0.000045187 0.000008426 11 6 -0.000008116 0.000007378 0.000006079 12 6 -0.000013180 -0.000003830 -0.000002765 13 8 0.000005194 -0.000043358 0.000022975 14 1 -0.000016955 0.000023265 -0.000044414 15 1 0.000033083 0.000011159 0.000047550 16 1 0.000029103 0.000054763 0.000031261 17 1 0.000066950 -0.000043327 0.000038970 18 1 0.000030051 -0.000052390 -0.000024731 19 1 0.000013634 -0.000114887 -0.000051590 20 1 0.000000814 0.000013471 0.000030329 21 1 0.000004315 0.000062265 -0.000015244 22 1 0.000070170 -0.000045603 0.000097794 23 1 -0.000017037 -0.000013001 -0.000014015 24 6 -0.000016443 -0.000002721 -0.000009188 25 6 -0.000011992 -0.000015658 -0.000029878 26 6 -0.000008083 0.000013912 0.000004897 27 6 -0.000019302 -0.000012060 -0.000033247 28 1 -0.000020093 -0.000025223 -0.000041922 29 6 -0.000016178 0.000015007 0.000002482 30 1 -0.000012493 0.000020814 0.000022452 31 6 -0.000011427 0.000004581 -0.000017481 32 1 -0.000015191 -0.000019717 -0.000049631 33 1 -0.000008362 0.000027964 0.000015970 34 1 0.000018086 -0.000025045 0.000034457 35 17 0.000034585 -0.000036952 0.000081636 36 1 -0.000044245 -0.000029085 -0.000001275 37 8 -0.000016055 0.000010421 -0.000027274 38 6 -0.000011626 0.000027307 -0.000009944 39 1 -0.000013574 0.000022121 -0.000015685 40 1 -0.000010871 0.000010276 0.000011022 41 1 -0.000016233 0.000044312 -0.000003132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118890 RMS 0.000033102 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 40 Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09989 NET REACTION COORDINATE UP TO THIS POINT = 6.39441 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.043010 -0.208256 0.318030 2 6 0 2.844295 -0.299833 -0.378760 3 6 0 2.212269 -1.547023 -0.480482 4 6 0 2.770318 -2.677515 0.112142 5 6 0 3.971544 -2.563962 0.801441 6 6 0 4.610865 -1.333174 0.908223 7 6 0 2.186589 0.881831 -1.043809 8 8 0 3.026640 2.032316 -1.017525 9 6 0 2.459394 3.075906 -0.217858 10 6 0 1.355724 2.422135 0.601179 11 6 0 0.839321 1.355443 -0.396546 12 6 0 0.051333 0.339970 0.300415 13 8 0 1.031122 -1.564802 -1.144709 14 1 0 4.529618 0.753517 0.389334 15 1 0 2.256520 -3.624974 0.030758 16 1 0 4.406560 -3.443281 1.257462 17 1 0 0.572880 3.115268 0.897843 18 1 0 1.760225 1.943264 1.492365 19 1 0 3.244741 3.507141 0.401764 20 1 0 0.260677 1.854392 -1.169430 21 1 0 5.544749 -1.249041 1.446371 22 1 0 2.054374 3.854041 -0.870195 23 1 0 0.599048 -0.268437 1.009259 24 6 0 -1.316645 0.158387 0.267646 25 6 0 -1.892936 -0.833123 1.120230 26 6 0 -2.186495 0.896580 -0.585366 27 6 0 -3.234805 -1.059052 1.129855 28 1 0 -1.240023 -1.412314 1.756434 29 6 0 -3.532563 0.668409 -0.589685 30 1 0 -1.781142 1.648253 -1.245018 31 6 0 -4.074407 -0.315072 0.271553 32 1 0 -3.681812 -1.806483 1.768033 33 1 0 -4.173007 1.234266 -1.246005 34 1 0 0.505910 -2.398431 -0.960865 35 17 0 -0.691495 -3.912693 -0.555798 36 1 0 1.977456 0.629717 -2.084595 37 8 0 -5.359511 -0.607604 0.334952 38 6 0 -6.305094 0.074225 -0.510677 39 1 0 -7.268950 -0.355438 -0.264078 40 1 0 -6.304500 1.140974 -0.295510 41 1 0 -6.071798 -0.105525 -1.558379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389539 0.000000 3 C 2.404482 1.401887 0.000000 4 C 2.785566 2.428957 1.393067 0.000000 5 C 2.405857 2.791030 2.402612 1.389594 0.000000 6 C 1.391484 2.417620 2.779838 2.414252 1.391033 7 C 2.547389 1.507049 2.493457 3.787599 4.297034 8 O 2.799442 2.424910 3.709890 4.850192 5.032619 9 C 3.685205 3.401419 4.636973 5.771259 5.927367 10 C 3.771025 3.253495 4.202127 5.314759 5.634162 11 C 3.635848 2.600034 3.211906 4.500252 5.158268 12 C 4.029187 2.944701 2.973246 4.066147 4.904275 13 O 3.612657 2.339748 1.355220 2.417149 3.664956 14 H 1.080221 2.130688 3.379227 3.865741 3.389239 15 H 3.866269 3.401433 2.140375 1.080874 2.158936 16 H 3.388228 3.872875 3.381000 2.139028 1.081848 17 H 4.839814 4.295574 5.130725 6.245191 6.619205 18 H 3.349508 3.115734 4.034671 4.927160 5.067780 19 H 3.801108 3.906741 5.233444 6.209584 6.127502 20 H 4.557751 3.455565 3.981581 5.336564 6.097272 21 H 2.147466 3.394783 3.860957 3.393844 2.149402 22 H 4.676409 4.256777 5.417407 6.643703 6.903671 23 H 3.513159 2.639832 2.540983 3.364951 4.084894 24 C 5.372416 4.235708 3.990156 4.976925 5.971688 25 C 6.022411 4.997271 4.463702 5.115072 6.122872 26 C 6.390893 5.175223 5.033023 6.150665 7.198614 27 C 7.372211 6.309341 5.701045 6.302116 7.369131 28 H 5.606175 4.741130 4.115855 4.515226 5.422060 29 C 7.679960 6.453394 6.158178 7.170361 8.288250 30 H 6.309555 5.093143 5.171231 6.424169 7.417827 31 C 8.118252 6.949213 6.450236 7.242707 8.371118 32 H 8.020580 7.033404 6.313741 6.717935 7.751254 33 H 8.487049 7.235198 7.006663 8.084327 9.216956 34 H 4.352415 3.195466 1.966551 2.521264 3.891496 35 Cl 6.074699 5.058252 3.746186 3.735767 5.040348 36 H 3.277395 2.127286 2.714132 4.048712 4.743962 37 O 9.411013 8.240542 7.673284 8.392157 9.545341 38 C 10.385076 9.157982 8.670342 9.503846 10.690696 39 H 11.327883 10.114048 9.558254 10.311182 11.504852 40 H 10.453124 9.261927 8.932798 9.853900 10.978476 41 H 10.287896 8.995886 8.477355 9.358889 10.605725 6 7 8 9 10 6 C 0.000000 7 C 3.820181 0.000000 8 O 4.188650 1.424778 0.000000 9 C 5.033574 2.360208 1.431892 0.000000 10 C 4.979213 2.401845 2.358839 1.521948 0.000000 11 C 4.812029 1.567925 2.372370 2.369928 1.549180 12 C 4.894709 2.580672 3.667895 3.681400 2.475339 13 O 4.133127 2.707637 4.115523 4.943196 4.364534 14 H 2.151772 2.749572 2.423535 3.169859 3.592042 15 H 3.400769 4.633668 5.804904 6.708559 6.140386 16 H 2.148549 5.378727 6.087849 6.961883 6.643900 17 H 6.007834 3.370803 3.295809 2.192093 1.086871 18 H 4.382056 2.782194 2.812700 2.167159 1.089565 19 H 5.054844 3.178305 2.058412 1.089342 2.187554 20 H 5.779391 2.161203 2.775840 2.689227 2.157896 21 H 1.081121 4.692424 4.814453 5.567247 5.633810 22 H 6.050257 2.980211 2.070190 1.093196 2.168734 23 H 4.151933 2.838748 3.910821 4.018871 2.824582 24 C 6.145768 3.809978 4.901775 4.796467 3.518146 25 C 6.526440 4.926120 6.081362 6.001147 4.628165 26 C 7.307990 4.397074 5.352891 5.144784 4.035161 27 C 7.853586 6.154946 7.305716 7.165061 5.785423 28 H 5.912581 4.984589 6.145302 6.142282 4.772370 29 C 8.518538 5.741122 6.713154 6.468218 5.328139 30 H 7.374490 4.046082 4.828460 4.590795 3.721192 31 C 8.767886 6.508673 7.589257 7.377588 6.089932 32 H 8.350556 7.040711 8.215780 8.092953 6.679785 33 H 9.401534 6.372563 7.247344 6.959702 5.948948 34 H 4.634535 3.686690 5.097922 5.859737 5.138095 35 Cl 6.075549 5.613286 7.027151 7.673514 6.757200 36 H 4.443506 1.091116 2.051027 3.114612 3.288266 37 O 10.013166 7.814283 8.895274 8.660780 7.371877 38 C 11.097397 8.546645 9.548417 9.268876 8.089316 39 H 11.977490 9.567969 10.595670 10.315858 9.102120 40 H 11.256801 8.527936 9.401381 8.975289 7.818213 41 H 11.032250 8.333104 9.361863 9.203246 8.137619 11 12 13 14 15 11 C 0.000000 12 C 1.462144 0.000000 13 O 3.020657 2.583898 0.000000 14 H 3.820761 4.498218 4.468486 0.000000 15 H 5.195729 4.544926 2.669763 4.946386 0.000000 16 H 6.203925 5.847815 4.548922 4.287411 2.482032 17 H 2.200777 2.886384 5.126896 4.635971 7.001239 18 H 2.182105 2.628993 4.448851 3.209628 5.778224 19 H 3.324628 4.498789 5.745981 3.038670 7.209806 20 H 1.086798 2.120788 3.505009 4.676060 5.953764 21 H 5.685133 5.832306 5.214042 2.481543 4.296681 22 H 2.818455 4.210842 5.521436 4.162511 7.535798 23 H 2.161250 1.082872 2.550849 4.108293 3.869241 24 C 2.553876 1.380365 3.236686 5.877736 5.209361 25 C 3.815188 2.414213 3.770334 6.655887 5.118532 26 C 3.066231 2.470283 4.089539 6.787981 6.369023 27 C 4.975760 3.666597 4.860819 8.007499 6.160084 28 H 4.076699 2.618796 3.687545 6.312570 4.483262 29 C 4.429750 3.707352 5.111018 8.121853 7.234057 30 H 2.769922 2.730921 4.271137 6.580073 6.762932 31 C 5.232752 4.177516 5.443716 8.670928 7.148012 32 H 5.926535 4.549454 5.545649 8.711027 6.448940 33 H 5.085243 4.586526 5.909991 8.867984 8.159728 34 H 3.810668 3.048985 1.002290 5.286591 2.356345 35 Cl 5.488353 4.401141 2.970996 7.065891 3.019540 36 H 2.161375 3.079314 2.568044 3.556569 4.759726 37 O 6.543253 5.493298 6.629164 9.982509 8.197621 38 C 7.259284 6.413474 7.543771 10.893229 9.342295 39 H 8.287866 7.374875 8.433817 11.868569 10.075286 40 H 7.147753 6.433766 7.864713 10.862654 9.803661 41 H 7.158761 6.414540 7.263064 10.813028 9.180021 16 17 18 19 20 16 H 0.000000 17 H 7.605327 0.000000 18 H 6.006091 1.771113 0.000000 19 H 7.098620 2.745633 2.416384 0.000000 20 H 7.151468 2.441495 3.056419 3.755645 0.000000 21 H 2.479083 6.638340 4.951318 5.385398 6.662968 22 H 7.956796 2.422100 3.052750 1.776286 2.702866 23 H 4.963707 3.385640 2.544276 4.650132 3.060651 24 C 6.834238 3.565193 3.762027 5.660246 2.725723 25 C 6.820220 4.660418 4.603520 6.763861 4.135617 26 C 8.105479 3.838833 4.581387 6.106372 2.692060 27 C 8.005704 5.654842 5.839147 7.960198 5.098358 28 H 6.021437 4.952050 4.509004 6.793326 4.635100 29 C 9.129492 5.005450 5.828704 7.414393 4.016383 30 H 8.394866 3.505055 4.485708 5.605967 2.053590 31 C 9.093102 5.810056 6.374432 8.258099 5.057268 32 H 8.268105 6.563784 6.614556 8.836200 6.129756 33 H 10.087406 5.536939 6.573020 7.931210 4.477496 34 H 4.607359 5.818949 5.142174 6.650845 4.264991 35 Cl 5.431245 7.287247 6.670692 8.453687 5.877283 36 H 5.801655 4.128649 3.816705 4.008437 2.298845 37 O 10.211182 7.026371 7.650959 9.537754 6.317523 38 C 11.412217 7.651039 8.517914 10.189053 6.834639 39 H 12.172403 8.653910 9.481304 11.220542 7.899259 40 H 11.753889 7.253984 8.299395 9.862705 6.661399 41 H 11.351897 7.781921 8.651310 10.182899 6.640241 21 22 23 24 25 21 H 0.000000 22 H 6.602321 0.000000 23 H 5.060890 4.758691 0.000000 24 C 7.102744 5.129942 2.098106 0.000000 25 C 7.456441 6.443024 2.557571 1.429022 0.000000 26 C 8.276701 5.178095 3.414579 1.424500 2.446857 27 C 8.787312 7.490934 3.916382 2.430000 1.360790 28 H 6.793816 6.744384 2.291050 2.165516 1.080052 29 C 9.498407 6.437453 4.528191 2.430110 2.804779 30 H 8.325057 4.440403 3.797469 2.173388 3.429887 31 C 9.735536 7.499803 4.731550 2.798112 2.397383 32 H 9.248980 8.479717 4.611625 3.421387 2.137090 33 H 10.385109 6.766441 5.487881 3.406972 3.882253 34 H 5.701385 6.442000 2.902919 3.371685 3.540566 35 Cl 7.070677 8.243834 4.170793 4.200306 3.706249 36 H 5.359388 3.446295 3.504087 4.075082 5.233617 37 O 10.979507 8.736380 6.006176 4.115342 3.561554 38 C 12.083040 9.181338 7.077769 5.049505 4.790645 39 H 12.958204 10.247510 7.970844 5.998057 5.571896 40 H 12.212740 8.806916 7.165740 5.114814 5.036197 41 H 12.053229 9.065674 7.149791 5.100540 5.016696 26 27 28 29 30 26 C 0.000000 27 C 2.804537 0.000000 28 H 3.422109 2.120508 0.000000 29 C 1.365277 2.455523 3.884511 0.000000 30 H 1.079103 3.883639 4.320717 2.111168 0.000000 31 C 2.401379 1.412486 3.382683 1.415118 3.378416 32 H 3.883427 1.079694 2.473426 3.421432 4.962481 33 H 2.120543 3.432818 4.961998 1.077552 2.427427 34 H 4.271668 4.489766 3.377044 5.084540 4.656930 35 Cl 5.036369 4.177694 3.449522 5.390669 5.708457 36 H 4.433666 6.352346 5.410690 5.709340 3.983637 37 O 3.630094 2.313017 4.431518 2.412654 4.515520 38 C 4.200560 3.660920 5.744958 2.836586 4.845922 39 H 5.244247 4.325788 6.445729 3.887784 5.923939 40 H 4.135421 4.036682 6.031474 2.827276 4.649695 41 H 4.128747 4.022977 6.003478 2.825784 4.645822 31 32 33 34 35 31 C 0.000000 32 H 2.148927 0.000000 33 H 2.170980 4.309507 0.000000 34 H 5.180592 5.033319 5.930434 0.000000 35 Cl 5.007143 4.333395 6.252080 1.972523 0.000000 36 H 6.562706 7.266714 6.236738 3.549352 5.485801 37 O 1.319503 2.511116 2.701796 6.268123 5.788560 38 C 2.395705 3.951100 2.536178 7.259922 6.885496 39 H 3.239389 4.370648 3.616104 8.068939 7.483454 40 H 2.723040 4.452438 2.335682 7.704010 7.557323 41 H 2.717009 4.435123 2.344787 6.991473 6.666886 36 37 38 39 40 36 H 0.000000 37 O 7.824082 0.000000 38 C 8.449049 1.440176 0.000000 39 H 9.475275 2.017023 1.083716 0.000000 40 H 8.488404 2.085188 1.088232 1.780562 0.000000 41 H 8.099876 2.084260 1.088309 1.780686 1.789622 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3881573 0.1584156 0.1212332 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1899.3759573389 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1899.2846045467 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53926 LenP2D= 109305. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.95D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000329 -0.000890 -0.000612 Rot= 1.000000 0.000886 0.000007 -0.000106 Ang= 0.10 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26928048. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2996. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1920 718. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 2996. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2652 2162. Error on total polarization charges = 0.01954 SCF Done: E(RB3LYP) = -1383.68745997 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.60113655D+02 **** Warning!!: The smallest alpha delta epsilon is 0.95806556D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53926 LenP2D= 109305. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 39 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 42 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 120 vectors produced by pass 0 Test12= 7.35D-14 1.00D-09 XBig12= 1.33D-01 1.80D-01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 7.35D-14 1.00D-09 XBig12= 2.96D-02 4.00D-02. 120 vectors produced by pass 2 Test12= 7.35D-14 1.00D-09 XBig12= 3.93D-04 2.03D-03. 120 vectors produced by pass 3 Test12= 7.35D-14 1.00D-09 XBig12= 2.29D-06 1.37D-04. 120 vectors produced by pass 4 Test12= 7.35D-14 1.00D-09 XBig12= 6.63D-09 7.65D-06. 119 vectors produced by pass 5 Test12= 7.35D-14 1.00D-09 XBig12= 2.01D-11 3.57D-07. 48 vectors produced by pass 6 Test12= 7.35D-14 1.00D-09 XBig12= 4.61D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 767 with 126 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41701 -19.20842 -19.14914 -19.14128 -10.29496 Alpha occ. eigenvalues -- -10.25711 -10.24709 -10.24209 -10.23708 -10.22783 Alpha occ. eigenvalues -- -10.22661 -10.22192 -10.22075 -10.21374 -10.21121 Alpha occ. eigenvalues -- -10.20514 -10.19572 -10.18262 -10.17860 -10.17776 Alpha occ. eigenvalues -- -10.17318 -10.17139 -9.34978 -7.10610 -7.10539 Alpha occ. eigenvalues -- -7.10534 -1.12106 -1.05823 -1.05299 -0.90607 Alpha occ. eigenvalues -- -0.86210 -0.85171 -0.80376 -0.79775 -0.78702 Alpha occ. eigenvalues -- -0.75462 -0.74413 -0.73043 -0.70900 -0.69079 Alpha occ. eigenvalues -- -0.65789 -0.63841 -0.62943 -0.61170 -0.60735 Alpha occ. eigenvalues -- -0.57828 -0.57095 -0.54651 -0.54577 -0.52851 Alpha occ. eigenvalues -- -0.51304 -0.50441 -0.49807 -0.48887 -0.47896 Alpha occ. eigenvalues -- -0.47675 -0.46750 -0.45365 -0.44471 -0.44340 Alpha occ. eigenvalues -- -0.43540 -0.43218 -0.42677 -0.42098 -0.41502 Alpha occ. eigenvalues -- -0.40245 -0.39558 -0.38804 -0.37828 -0.37384 Alpha occ. eigenvalues -- -0.36833 -0.36221 -0.35780 -0.34673 -0.34241 Alpha occ. eigenvalues -- -0.33944 -0.30261 -0.28282 -0.27551 -0.25916 Alpha occ. eigenvalues -- -0.25547 -0.24999 -0.24913 -0.23139 Alpha virt. eigenvalues -- -0.13558 -0.04370 -0.01898 -0.00784 -0.00327 Alpha virt. eigenvalues -- 0.03217 0.04143 0.04506 0.05025 0.05642 Alpha virt. eigenvalues -- 0.06535 0.07305 0.07583 0.08554 0.08660 Alpha virt. eigenvalues -- 0.09222 0.09616 0.09816 0.10448 0.10966 Alpha virt. eigenvalues -- 0.11286 0.11658 0.12192 0.12308 0.13003 Alpha virt. eigenvalues -- 0.13383 0.14125 0.14366 0.14835 0.15415 Alpha virt. eigenvalues -- 0.16449 0.16702 0.17253 0.17854 0.18332 Alpha virt. eigenvalues -- 0.18825 0.19557 0.19861 0.20080 0.20359 Alpha virt. eigenvalues -- 0.21156 0.21339 0.21466 0.21947 0.22755 Alpha virt. eigenvalues -- 0.22928 0.23250 0.23670 0.24428 0.24728 Alpha virt. eigenvalues -- 0.25003 0.25623 0.25931 0.27035 0.27168 Alpha virt. eigenvalues -- 0.27678 0.28007 0.28428 0.29143 0.29506 Alpha virt. eigenvalues -- 0.30408 0.30560 0.31043 0.32093 0.32301 Alpha virt. eigenvalues -- 0.32531 0.33462 0.33504 0.33750 0.34157 Alpha virt. eigenvalues -- 0.34770 0.35096 0.35269 0.35486 0.36184 Alpha virt. eigenvalues -- 0.36593 0.37000 0.37381 0.37715 0.38308 Alpha virt. eigenvalues -- 0.38544 0.38781 0.39314 0.39618 0.39704 Alpha virt. eigenvalues -- 0.40278 0.40551 0.40938 0.41172 0.41576 Alpha virt. eigenvalues -- 0.42273 0.42474 0.42882 0.42918 0.43397 Alpha virt. eigenvalues -- 0.43896 0.44182 0.44451 0.44777 0.45172 Alpha virt. eigenvalues -- 0.45563 0.45933 0.46392 0.46578 0.47154 Alpha virt. eigenvalues -- 0.47286 0.47658 0.48137 0.48370 0.49059 Alpha virt. eigenvalues -- 0.49281 0.49648 0.50114 0.50337 0.51064 Alpha virt. eigenvalues -- 0.51529 0.52041 0.52573 0.53382 0.53874 Alpha virt. eigenvalues -- 0.54117 0.55254 0.55599 0.57154 0.57993 Alpha virt. eigenvalues -- 0.58188 0.58802 0.59654 0.59846 0.60363 Alpha virt. eigenvalues -- 0.60643 0.61231 0.61617 0.62194 0.62385 Alpha virt. eigenvalues -- 0.63316 0.63998 0.64612 0.65096 0.66027 Alpha virt. eigenvalues -- 0.66510 0.66897 0.67181 0.67713 0.68018 Alpha virt. eigenvalues -- 0.68126 0.68774 0.69416 0.70711 0.71221 Alpha virt. eigenvalues -- 0.71903 0.72133 0.72739 0.73520 0.74295 Alpha virt. eigenvalues -- 0.74564 0.75131 0.76094 0.76372 0.76911 Alpha virt. eigenvalues -- 0.77561 0.78385 0.78832 0.79132 0.79925 Alpha virt. eigenvalues -- 0.80193 0.81128 0.81558 0.82136 0.83120 Alpha virt. eigenvalues -- 0.83533 0.84424 0.85045 0.85662 0.86455 Alpha virt. eigenvalues -- 0.86873 0.87864 0.88160 0.89201 0.89664 Alpha virt. eigenvalues -- 0.90442 0.90981 0.91604 0.92002 0.92372 Alpha virt. eigenvalues -- 0.92952 0.93518 0.94517 0.94557 0.95003 Alpha virt. eigenvalues -- 0.95423 0.96111 0.96462 0.97197 0.97659 Alpha virt. eigenvalues -- 0.98014 0.98771 0.99302 0.99754 1.00311 Alpha virt. eigenvalues -- 1.00499 1.01450 1.02096 1.02214 1.03714 Alpha virt. eigenvalues -- 1.04087 1.04543 1.04715 1.05144 1.06524 Alpha virt. eigenvalues -- 1.06887 1.07379 1.07850 1.08358 1.08792 Alpha virt. eigenvalues -- 1.09465 1.10569 1.11071 1.11958 1.13102 Alpha virt. eigenvalues -- 1.13598 1.14125 1.15342 1.15540 1.16535 Alpha virt. eigenvalues -- 1.17073 1.17535 1.18192 1.18739 1.19236 Alpha virt. eigenvalues -- 1.19527 1.20003 1.21127 1.21376 1.21878 Alpha virt. eigenvalues -- 1.22256 1.23688 1.24097 1.24592 1.25252 Alpha virt. eigenvalues -- 1.25699 1.26856 1.27013 1.27982 1.29404 Alpha virt. eigenvalues -- 1.29831 1.30090 1.30482 1.31446 1.31892 Alpha virt. eigenvalues -- 1.32137 1.32725 1.33090 1.34141 1.34230 Alpha virt. eigenvalues -- 1.35069 1.35542 1.35647 1.36579 1.36901 Alpha virt. eigenvalues -- 1.37616 1.38109 1.38807 1.38922 1.39292 Alpha virt. eigenvalues -- 1.39928 1.40229 1.41237 1.42045 1.43134 Alpha virt. eigenvalues -- 1.43490 1.43877 1.44305 1.45285 1.45434 Alpha virt. eigenvalues -- 1.45995 1.47425 1.47544 1.48054 1.49325 Alpha virt. eigenvalues -- 1.49592 1.50373 1.50547 1.51558 1.52117 Alpha virt. eigenvalues -- 1.52640 1.53038 1.53178 1.54111 1.54963 Alpha virt. eigenvalues -- 1.55413 1.56623 1.57465 1.57535 1.58308 Alpha virt. eigenvalues -- 1.59370 1.59527 1.59697 1.61701 1.62417 Alpha virt. eigenvalues -- 1.63479 1.64271 1.64418 1.65030 1.65627 Alpha virt. eigenvalues -- 1.66493 1.67145 1.67667 1.68179 1.69107 Alpha virt. eigenvalues -- 1.70125 1.72323 1.73021 1.73258 1.73511 Alpha virt. eigenvalues -- 1.74655 1.76143 1.76754 1.77899 1.78916 Alpha virt. eigenvalues -- 1.80134 1.81097 1.81550 1.82280 1.83440 Alpha virt. eigenvalues -- 1.83727 1.84392 1.85171 1.85563 1.86726 Alpha virt. eigenvalues -- 1.87340 1.88040 1.88755 1.89845 1.90341 Alpha virt. eigenvalues -- 1.90529 1.91375 1.92811 1.93664 1.94319 Alpha virt. eigenvalues -- 1.96364 1.96839 1.97454 1.98091 1.99579 Alpha virt. eigenvalues -- 2.00240 2.00536 2.02183 2.03273 2.03766 Alpha virt. eigenvalues -- 2.04243 2.04960 2.06447 2.07329 2.08701 Alpha virt. eigenvalues -- 2.09441 2.10920 2.11541 2.11896 2.13191 Alpha virt. eigenvalues -- 2.14015 2.14989 2.15717 2.16450 2.16848 Alpha virt. eigenvalues -- 2.17313 2.18180 2.18554 2.18871 2.19433 Alpha virt. eigenvalues -- 2.21196 2.21679 2.22512 2.23042 2.24103 Alpha virt. eigenvalues -- 2.25066 2.25977 2.26826 2.27821 2.28110 Alpha virt. eigenvalues -- 2.29094 2.30627 2.31209 2.31754 2.33301 Alpha virt. eigenvalues -- 2.33895 2.34088 2.35236 2.36761 2.37080 Alpha virt. eigenvalues -- 2.37476 2.38599 2.40451 2.41752 2.42194 Alpha virt. eigenvalues -- 2.43434 2.45373 2.46361 2.48290 2.49608 Alpha virt. eigenvalues -- 2.50141 2.50507 2.52331 2.53787 2.54378 Alpha virt. eigenvalues -- 2.55158 2.57097 2.57322 2.58302 2.60052 Alpha virt. eigenvalues -- 2.61058 2.61987 2.63113 2.64366 2.64612 Alpha virt. eigenvalues -- 2.65780 2.66301 2.66503 2.67545 2.68514 Alpha virt. eigenvalues -- 2.68858 2.70464 2.70740 2.71000 2.72012 Alpha virt. eigenvalues -- 2.72423 2.73507 2.73880 2.74242 2.75035 Alpha virt. eigenvalues -- 2.76114 2.76262 2.76459 2.76915 2.77933 Alpha virt. eigenvalues -- 2.78441 2.78744 2.80134 2.80239 2.81345 Alpha virt. eigenvalues -- 2.82269 2.82822 2.83613 2.84310 2.84829 Alpha virt. eigenvalues -- 2.85110 2.85554 2.86055 2.86312 2.86899 Alpha virt. eigenvalues -- 2.87803 2.88461 2.89510 2.90178 2.91058 Alpha virt. eigenvalues -- 2.91459 2.92033 2.92382 2.93050 2.93440 Alpha virt. eigenvalues -- 2.95300 2.95672 2.96315 2.96517 2.97503 Alpha virt. eigenvalues -- 2.98020 2.98384 2.98596 2.99647 3.00539 Alpha virt. eigenvalues -- 3.00994 3.01413 3.01925 3.02392 3.03123 Alpha virt. eigenvalues -- 3.03322 3.03634 3.03887 3.04836 3.05156 Alpha virt. eigenvalues -- 3.05885 3.06430 3.06884 3.06996 3.07639 Alpha virt. eigenvalues -- 3.08147 3.09404 3.09939 3.10292 3.10984 Alpha virt. eigenvalues -- 3.12297 3.12392 3.13305 3.13517 3.13896 Alpha virt. eigenvalues -- 3.14348 3.15280 3.15888 3.16191 3.16703 Alpha virt. eigenvalues -- 3.17354 3.17563 3.18153 3.19607 3.20422 Alpha virt. eigenvalues -- 3.20577 3.21221 3.21301 3.22643 3.22779 Alpha virt. eigenvalues -- 3.23567 3.24386 3.24845 3.25263 3.26564 Alpha virt. eigenvalues -- 3.26957 3.27483 3.27685 3.28329 3.28749 Alpha virt. eigenvalues -- 3.29166 3.29777 3.30140 3.31158 3.31264 Alpha virt. eigenvalues -- 3.32463 3.33779 3.34022 3.34573 3.35209 Alpha virt. eigenvalues -- 3.35842 3.36238 3.37087 3.37430 3.38276 Alpha virt. eigenvalues -- 3.38709 3.39404 3.40122 3.40838 3.41560 Alpha virt. eigenvalues -- 3.42544 3.42963 3.44191 3.44675 3.44827 Alpha virt. eigenvalues -- 3.45114 3.45451 3.45877 3.46289 3.47389 Alpha virt. eigenvalues -- 3.48389 3.49078 3.49708 3.50254 3.50428 Alpha virt. eigenvalues -- 3.50887 3.51400 3.52066 3.52569 3.52897 Alpha virt. eigenvalues -- 3.54003 3.54779 3.55104 3.56295 3.56785 Alpha virt. eigenvalues -- 3.58537 3.58619 3.59382 3.59634 3.60641 Alpha virt. eigenvalues -- 3.61406 3.61969 3.62654 3.63428 3.64688 Alpha virt. eigenvalues -- 3.65120 3.65923 3.67144 3.67540 3.68012 Alpha virt. eigenvalues -- 3.69066 3.69128 3.70740 3.70979 3.71759 Alpha virt. eigenvalues -- 3.72059 3.73152 3.73631 3.74479 3.75920 Alpha virt. eigenvalues -- 3.75977 3.76797 3.77442 3.77609 3.78335 Alpha virt. eigenvalues -- 3.79276 3.79809 3.80180 3.80664 3.81287 Alpha virt. eigenvalues -- 3.81701 3.82396 3.83052 3.84347 3.85390 Alpha virt. eigenvalues -- 3.85726 3.86159 3.86320 3.87122 3.87196 Alpha virt. eigenvalues -- 3.87920 3.88533 3.88693 3.89632 3.90512 Alpha virt. eigenvalues -- 3.91277 3.91475 3.91908 3.92938 3.94366 Alpha virt. eigenvalues -- 3.95030 3.96244 3.96775 3.97472 3.97650 Alpha virt. eigenvalues -- 3.98346 3.99120 4.00005 4.01061 4.02084 Alpha virt. eigenvalues -- 4.02726 4.03080 4.04444 4.05097 4.05301 Alpha virt. eigenvalues -- 4.06461 4.07110 4.07562 4.08900 4.09351 Alpha virt. eigenvalues -- 4.09472 4.10079 4.10830 4.11821 4.12270 Alpha virt. eigenvalues -- 4.12799 4.13658 4.14263 4.15193 4.16006 Alpha virt. eigenvalues -- 4.16969 4.17848 4.18740 4.19640 4.19897 Alpha virt. eigenvalues -- 4.20556 4.20758 4.21378 4.22216 4.22948 Alpha virt. eigenvalues -- 4.23041 4.23895 4.24571 4.24875 4.25497 Alpha virt. eigenvalues -- 4.25799 4.27277 4.27620 4.28229 4.28541 Alpha virt. eigenvalues -- 4.29317 4.30001 4.30714 4.32128 4.32883 Alpha virt. eigenvalues -- 4.33514 4.33853 4.34469 4.35700 4.37453 Alpha virt. eigenvalues -- 4.38210 4.38380 4.38826 4.40207 4.41873 Alpha virt. eigenvalues -- 4.43737 4.44058 4.44542 4.45391 4.47356 Alpha virt. eigenvalues -- 4.48176 4.48843 4.49368 4.50578 4.52088 Alpha virt. eigenvalues -- 4.52144 4.52507 4.53073 4.53588 4.54998 Alpha virt. eigenvalues -- 4.56108 4.57901 4.59522 4.60860 4.61035 Alpha virt. eigenvalues -- 4.61593 4.63794 4.64871 4.65481 4.66302 Alpha virt. eigenvalues -- 4.67928 4.68607 4.68791 4.70172 4.70728 Alpha virt. eigenvalues -- 4.70845 4.71543 4.72499 4.72861 4.73628 Alpha virt. eigenvalues -- 4.74625 4.75969 4.76605 4.77435 4.79972 Alpha virt. eigenvalues -- 4.80566 4.81023 4.81520 4.83067 4.85477 Alpha virt. eigenvalues -- 4.87001 4.89070 4.89968 4.90068 4.90778 Alpha virt. eigenvalues -- 4.91819 4.93438 4.93981 4.95580 4.95857 Alpha virt. eigenvalues -- 4.96655 4.97168 4.98573 4.99671 5.00097 Alpha virt. eigenvalues -- 5.02158 5.02183 5.03389 5.04345 5.05640 Alpha virt. eigenvalues -- 5.07694 5.10070 5.11547 5.11668 5.13127 Alpha virt. eigenvalues -- 5.14211 5.14726 5.16755 5.17211 5.18458 Alpha virt. eigenvalues -- 5.19187 5.19795 5.21823 5.23162 5.24854 Alpha virt. eigenvalues -- 5.25721 5.26412 5.26669 5.29488 5.29838 Alpha virt. eigenvalues -- 5.30231 5.31667 5.32052 5.33126 5.34181 Alpha virt. eigenvalues -- 5.35335 5.36428 5.37527 5.38683 5.40304 Alpha virt. eigenvalues -- 5.42265 5.42794 5.44531 5.45473 5.48012 Alpha virt. eigenvalues -- 5.50596 5.51871 5.52305 5.53332 5.54543 Alpha virt. eigenvalues -- 5.54816 5.55755 5.57849 5.58896 5.60464 Alpha virt. eigenvalues -- 5.61188 5.63989 5.64518 5.66404 5.68604 Alpha virt. eigenvalues -- 5.69472 5.70834 5.73261 5.75332 5.76520 Alpha virt. eigenvalues -- 5.79366 5.81868 5.84508 5.87320 5.89194 Alpha virt. eigenvalues -- 5.93480 5.94998 5.98944 6.00851 6.05900 Alpha virt. eigenvalues -- 6.06492 6.09551 6.10321 6.20453 6.21337 Alpha virt. eigenvalues -- 6.25461 6.31603 6.32551 6.42037 6.43311 Alpha virt. eigenvalues -- 6.49542 6.58357 6.66439 6.68304 6.78646 Alpha virt. eigenvalues -- 6.81846 6.84429 6.86018 6.89961 6.90585 Alpha virt. eigenvalues -- 6.91270 6.92808 7.15320 7.16802 7.26174 Alpha virt. eigenvalues -- 7.28435 7.41409 7.47082 7.48961 7.57433 Alpha virt. eigenvalues -- 8.13105 8.13235 8.16944 8.19558 8.27244 Alpha virt. eigenvalues -- 10.78277 10.82049 10.96899 22.65785 22.80042 Alpha virt. eigenvalues -- 23.01321 23.06100 23.11660 23.13785 23.14815 Alpha virt. eigenvalues -- 23.20256 23.22378 23.25744 23.27858 23.31936 Alpha virt. eigenvalues -- 23.35408 23.41201 23.49244 23.55486 24.02289 Alpha virt. eigenvalues -- 24.05869 24.81988 44.24486 44.31282 44.42520 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.335394 0.018806 0.265010 -0.274404 0.144444 0.301427 2 C 0.018806 6.449625 -0.466633 0.348575 -0.296612 0.158831 3 C 0.265010 -0.466633 5.906943 -0.029003 0.304722 -0.282561 4 C -0.274404 0.348575 -0.029003 5.504715 0.119508 0.171899 5 C 0.144444 -0.296612 0.304722 0.119508 5.265385 0.277024 6 C 0.301427 0.158831 -0.282561 0.171899 0.277024 5.161659 7 C -0.063158 0.256906 -0.062370 0.005566 -0.003821 0.005526 8 O 0.034945 -0.133161 0.006860 -0.000551 0.000497 0.001451 9 C -0.009399 0.026336 0.000862 0.000257 -0.000188 -0.000002 10 C 0.003806 -0.030180 0.004571 -0.000777 0.000450 -0.000726 11 C 0.038393 -0.028514 -0.062285 0.003748 -0.001925 0.002806 12 C -0.011398 -0.007654 -0.010990 -0.000127 0.000966 -0.001223 13 O 0.005010 -0.164637 0.374379 -0.078608 0.012048 -0.001914 14 H 0.437901 -0.067055 0.017702 -0.007579 0.013569 -0.036443 15 H -0.013673 0.045690 -0.114153 0.455496 -0.078885 0.025151 16 H 0.009534 -0.004575 0.012056 -0.037495 0.427243 -0.037841 17 H -0.000202 0.000531 -0.000002 -0.000013 0.000003 -0.000001 18 H 0.002111 -0.001539 0.001755 -0.000090 -0.000041 0.000447 19 H -0.002110 0.007570 -0.000330 0.000041 -0.000039 -0.000282 20 H -0.000821 0.010123 -0.000873 0.000098 -0.000010 0.000025 21 H -0.044542 0.012352 -0.004898 0.012204 -0.039998 0.434374 22 H 0.000949 -0.003220 0.000383 -0.000020 0.000006 0.000025 23 H -0.002704 0.013273 -0.008272 0.005312 -0.001035 0.000953 24 C 0.002304 -0.036462 0.026731 -0.003496 0.001257 -0.000830 25 C -0.000113 0.001570 -0.001924 0.000220 -0.000072 0.000063 26 C -0.000085 -0.000758 0.002230 0.000302 -0.000024 0.000003 27 C 0.000051 -0.001008 0.000462 -0.000358 0.000083 -0.000022 28 H -0.000115 -0.000153 0.000156 0.001601 -0.000202 0.000047 29 C 0.000014 -0.000190 -0.000055 -0.000053 0.000004 -0.000002 30 H 0.000008 -0.000191 0.000152 0.000008 -0.000001 0.000000 31 C -0.000004 0.000087 0.000040 0.000036 -0.000005 0.000001 32 H 0.000000 -0.000004 0.000001 -0.000004 0.000001 -0.000000 33 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 34 H 0.001270 0.008403 -0.027547 -0.014115 0.004367 -0.000900 35 Cl -0.000531 0.001015 -0.005668 -0.006308 -0.005861 0.000625 36 H 0.004168 -0.072154 0.002920 0.000475 -0.000432 0.000596 37 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 40 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.063158 0.034945 -0.009399 0.003806 0.038393 -0.011398 2 C 0.256906 -0.133161 0.026336 -0.030180 -0.028514 -0.007654 3 C -0.062370 0.006860 0.000862 0.004571 -0.062285 -0.010990 4 C 0.005566 -0.000551 0.000257 -0.000777 0.003748 -0.000127 5 C -0.003821 0.000497 -0.000188 0.000450 -0.001925 0.000966 6 C 0.005526 0.001451 -0.000002 -0.000726 0.002806 -0.001223 7 C 4.792804 0.329454 -0.043028 -0.012677 0.277097 -0.045447 8 O 0.329454 8.044804 0.283496 -0.064325 -0.077704 0.015365 9 C -0.043028 0.283496 4.725228 0.283122 -0.070346 0.005865 10 C -0.012677 -0.064325 0.283122 4.992374 0.293070 -0.025928 11 C 0.277097 -0.077704 -0.070346 0.293070 5.120906 0.128876 12 C -0.045447 0.015365 0.005865 -0.025928 0.128876 5.540114 13 O 0.006069 -0.000155 0.000214 0.001342 0.020653 -0.014367 14 H -0.010300 0.025112 -0.003153 0.000566 0.003133 -0.000149 15 H -0.000897 0.000009 -0.000001 -0.000023 0.000580 0.000639 16 H 0.000206 0.000001 0.000000 0.000002 -0.000023 -0.000001 17 H 0.007371 0.004525 -0.020788 0.409360 -0.026625 -0.000083 18 H -0.012990 0.005253 -0.031153 0.419660 -0.030153 0.002316 19 H 0.014988 -0.045790 0.412929 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-0.044542 0.000949 -0.002704 0.002304 2 C 0.007570 0.010123 0.012352 -0.003220 0.013273 -0.036462 3 C -0.000330 -0.000873 -0.004898 0.000383 -0.008272 0.026731 4 C 0.000041 0.000098 0.012204 -0.000020 0.005312 -0.003496 5 C -0.000039 -0.000010 -0.039998 0.000006 -0.001035 0.001257 6 C -0.000282 0.000025 0.434374 0.000025 0.000953 -0.000830 7 C 0.014988 -0.021631 -0.000356 -0.026003 -0.009224 0.020860 8 O -0.045790 0.005478 -0.000127 -0.037147 0.000091 -0.000780 9 C 0.412929 0.002717 0.000022 0.414589 0.000138 0.001387 10 C -0.023858 -0.037250 -0.000022 -0.040024 -0.005777 0.005226 11 C -0.002194 0.444175 0.000005 0.018709 -0.032958 -0.031118 12 C -0.000569 -0.041060 -0.000000 0.000916 0.411707 0.119297 13 O 0.000007 -0.000968 0.000012 -0.000011 -0.015883 0.012032 14 H -0.003255 -0.000120 -0.003995 0.000808 -0.000096 0.000094 15 H 0.000000 -0.000000 0.000011 0.000000 0.000182 -0.001507 16 H -0.000000 -0.000000 -0.003889 0.000000 -0.000001 0.000016 17 H 0.002742 -0.004916 0.000000 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-0.049327 0.034957 -0.017100 25 C 5.299936 0.023881 0.232476 0.430481 -0.101857 0.002730 26 C 0.023881 5.248149 -0.109628 0.011366 0.257076 0.403101 27 C 0.232476 -0.109628 5.262182 -0.041424 0.096893 0.001277 28 H 0.430481 0.011366 -0.041424 0.495702 -0.005061 -0.000187 29 C -0.101857 0.257076 0.096893 -0.005061 5.305615 -0.007927 30 H 0.002730 0.403101 0.001277 -0.000187 -0.007927 0.460627 31 C 0.106212 0.133043 0.229873 0.017192 0.188388 0.001028 32 H -0.035111 -0.006296 0.441609 -0.007433 0.016442 0.000053 33 H -0.000201 -0.022720 0.003502 0.000015 0.430761 -0.002622 34 H -0.001418 -0.000049 0.001333 -0.001236 0.000113 0.000033 35 Cl -0.042203 0.000434 0.028012 0.016628 0.001081 0.000011 36 H -0.000005 0.001200 -0.000022 0.000001 0.000040 0.000351 37 O 0.001541 0.013269 -0.049648 -0.000137 -0.081298 -0.000066 38 C -0.000254 -0.005758 0.001778 0.000024 -0.007446 -0.000073 39 H 0.000110 0.000501 -0.001093 0.000000 -0.000896 0.000002 40 H -0.000374 -0.002437 0.002552 -0.000002 0.004309 -0.000026 41 H -0.000091 -0.001481 0.001453 -0.000002 0.003643 -0.000001 31 32 33 34 35 36 1 C -0.000004 0.000000 0.000000 0.001270 -0.000531 0.004168 2 C 0.000087 -0.000004 0.000000 0.008403 0.001015 -0.072154 3 C 0.000040 0.000001 -0.000002 -0.027547 -0.005668 0.002920 4 C 0.000036 -0.000004 -0.000000 -0.014115 -0.006308 0.000475 5 C -0.000005 0.000001 0.000000 0.004367 -0.005861 -0.000432 6 C 0.000001 -0.000000 -0.000000 -0.000900 0.000625 0.000596 7 C -0.000024 -0.000000 0.000003 -0.004723 0.000953 0.383165 8 O -0.000000 -0.000000 0.000000 -0.000004 -0.000000 -0.024713 9 C -0.000002 0.000000 0.000001 -0.000020 0.000002 0.001713 10 C 0.000089 -0.000003 -0.000009 0.000013 0.000002 0.007832 11 C -0.000101 0.000013 0.000135 -0.000953 0.000280 -0.003308 12 C -0.001848 -0.000603 -0.000655 0.003645 -0.014571 -0.001127 13 O 0.000105 -0.000001 -0.000001 0.318977 -0.053579 0.008001 14 H -0.000000 0.000000 -0.000000 0.000041 -0.000002 0.001095 15 H 0.000017 -0.000004 -0.000000 -0.000319 0.041148 0.000082 16 H -0.000000 0.000000 0.000000 -0.000008 -0.000181 0.000001 17 H -0.000010 0.000000 0.000002 -0.000000 0.000000 -0.000406 18 H 0.000012 -0.000000 -0.000000 0.000004 -0.000001 0.000353 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.001352 20 H -0.000049 -0.000000 0.000032 -0.000142 -0.000000 -0.009897 21 H 0.000000 -0.000000 -0.000000 -0.000008 0.000002 0.000014 22 H 0.000001 -0.000000 -0.000001 0.000001 -0.000000 0.002445 23 H 0.000282 -0.000058 0.000003 -0.000206 -0.000818 0.000571 24 C -0.134357 0.014234 0.007472 0.000798 0.023449 -0.000004 25 C 0.106212 -0.035111 -0.000201 -0.001418 -0.042203 -0.000005 26 C 0.133043 -0.006296 -0.022720 -0.000049 0.000434 0.001200 27 C 0.229873 0.441609 0.003502 0.001333 0.028012 -0.000022 28 H 0.017192 -0.007433 0.000015 -0.001236 0.016628 0.000001 29 C 0.188388 0.016442 0.430761 0.000113 0.001081 0.000040 30 H 0.001028 0.000053 -0.002622 0.000033 0.000011 0.000351 31 C 4.922815 -0.071241 -0.037473 -0.000360 -0.005547 0.000011 32 H -0.071241 0.484185 -0.000009 0.000027 0.000923 0.000000 33 H -0.037473 -0.000009 0.469084 0.000001 0.000010 -0.000002 34 H -0.000360 0.000027 0.000001 0.393250 0.088104 0.000226 35 Cl -0.005547 0.000923 0.000010 0.088104 17.757298 0.000020 36 H 0.000011 0.000000 -0.000002 0.000226 0.000020 0.582580 37 O 0.405378 0.010450 -0.007626 0.000000 -0.000003 0.000000 38 C -0.055105 -0.000449 0.003502 -0.000000 -0.000008 0.000000 39 H 0.003124 -0.000213 -0.000493 -0.000000 0.000000 0.000000 40 H -0.008171 0.000159 0.001436 0.000000 0.000000 0.000000 41 H -0.007369 0.000124 0.001017 -0.000000 -0.000000 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 0.000000 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 8 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 9 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 C -0.000000 0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000000 -0.000000 -0.000000 0.000001 12 C 0.000074 0.000075 -0.000001 0.000007 -0.000006 13 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 0.000000 0.000000 17 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 -0.000000 -0.000000 0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.002021 0.000731 -0.000077 0.000364 0.000155 25 C 0.001541 -0.000254 0.000110 -0.000374 -0.000091 26 C 0.013269 -0.005758 0.000501 -0.002437 -0.001481 27 C -0.049648 0.001778 -0.001093 0.002552 0.001453 28 H -0.000137 0.000024 0.000000 -0.000002 -0.000002 29 C -0.081298 -0.007446 -0.000896 0.004309 0.003643 30 H -0.000066 -0.000073 0.000002 -0.000026 -0.000001 31 C 0.405378 -0.055105 0.003124 -0.008171 -0.007369 32 H 0.010450 -0.000449 -0.000213 0.000159 0.000124 33 H -0.007626 0.003502 -0.000493 0.001436 0.001017 34 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000003 -0.000008 0.000000 0.000000 -0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.808348 0.229849 -0.027125 -0.036252 -0.036037 38 C 0.229849 4.764358 0.404155 0.409077 0.409872 39 H -0.027125 0.404155 0.516559 -0.018759 -0.018466 40 H -0.036252 0.409077 -0.018759 0.539081 -0.031482 41 H -0.036037 0.409872 -0.018466 -0.031482 0.536862 Mulliken charges: 1 1 C -0.182286 2 C -0.044996 3 C 0.149631 4 C -0.177059 5 C -0.142429 6 C -0.180187 7 C 0.219941 8 O -0.372889 9 C 0.019481 10 C -0.180287 11 C 0.032034 12 C 0.082020 13 O -0.390096 14 H 0.148806 15 H 0.108065 16 H 0.148390 17 H 0.111366 18 H 0.103817 19 H 0.098112 20 H 0.083633 21 H 0.145038 22 H 0.094150 23 H 0.175730 24 C -0.000595 25 C -0.056163 26 C -0.143605 27 C -0.187526 28 H 0.137982 29 C -0.147782 30 H 0.161489 31 C 0.313932 32 H 0.153210 33 H 0.154842 34 H 0.231403 35 Cl -0.824716 36 H 0.115565 37 O -0.228692 38 C -0.154328 39 H 0.142672 40 H 0.140520 41 H 0.141806 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033480 2 C -0.044996 3 C 0.149631 4 C -0.068994 5 C 0.005961 6 C -0.035148 7 C 0.335505 8 O -0.372889 9 C 0.211742 10 C 0.034896 11 C 0.115667 12 C 0.257750 13 O -0.158693 24 C -0.000595 25 C 0.081819 26 C 0.017884 27 C -0.034316 29 C 0.007060 31 C 0.313932 35 Cl -0.824716 37 O -0.228692 38 C 0.270670 APT charges: 1 1 C -0.780614 2 C -0.102937 3 C -0.308199 4 C -0.452350 5 C -0.703899 6 C -0.761772 7 C -0.284817 8 O -0.188010 9 C -1.026481 10 C -0.565979 11 C -0.346763 12 C 0.033469 13 O -0.515297 14 H 0.626929 15 H 0.442711 16 H 1.035864 17 H 0.390104 18 H 0.269096 19 H 0.721392 20 H 0.315712 21 H 1.087762 22 H 0.501460 23 H 0.322305 24 C -0.355053 25 C -0.549566 26 C -0.625302 27 C -0.523291 28 H 0.271411 29 C -0.425951 30 H 0.356196 31 C -0.035429 32 H 0.790086 33 H 0.821254 34 H 0.276118 35 Cl -0.728680 36 H 0.372707 37 O 0.320457 38 C -1.367398 39 H 1.202917 40 H 0.312806 41 H 0.177033 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.153685 2 C -0.102937 3 C -0.308199 4 C -0.009639 5 C 0.331965 6 C 0.325990 7 C 0.087890 8 O -0.188010 9 C 0.196371 10 C 0.093221 11 C -0.031051 12 C 0.355774 13 O -0.239179 24 C -0.355053 25 C -0.278155 26 C -0.269106 27 C 0.266795 29 C 0.395303 31 C -0.035429 35 Cl -0.728680 37 O 0.320457 38 C 0.325358 Electronic spatial extent (au): = 8802.9200 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.4886 Y= 17.0070 Z= 3.4367 Tot= 19.3159 Quadrupole moment (field-independent basis, Debye-Ang): XX= -90.5569 YY= -179.2289 ZZ= -136.5970 XY= -14.1436 XZ= 13.4056 YZ= -12.2827 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.9040 YY= -43.7679 ZZ= -1.1361 XY= -14.1436 XZ= 13.4056 YZ= -12.2827 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -371.9042 YYY= 428.4982 ZZZ= 29.0968 XYY= 41.1426 XXY= 87.8989 XXZ= 2.4179 XZZ= -27.9136 YZZ= 68.1496 YYZ= 53.2726 XYZ= 20.3449 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5929.0903 YYYY= -4080.2699 ZZZZ= -599.4726 XXXY= -170.5871 XXXZ= 416.1543 YYYX= -185.5127 YYYZ= -111.4569 ZZZX= -29.6102 ZZZY= 19.3740 XXYY= -1849.5792 XXZZ= -1402.1839 YYZZ= -671.7797 XXYZ= -28.5468 YYXZ= 13.3304 ZZXY= -7.4692 N-N= 1.899284604547D+03 E-N=-7.043999901241D+03 KE= 1.378344095734D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 592.743 32.691 367.237 28.669 -34.546 283.769 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53926 LenP2D= 109305. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008143 0.000022716 -0.000024627 2 6 -0.000007205 -0.000003340 -0.000014439 3 6 0.000006966 -0.000005125 0.000013830 4 6 0.000021840 0.000015637 0.000028415 5 6 0.000020878 0.000041387 0.000017294 6 6 0.000004555 0.000040911 -0.000009419 7 6 -0.000016124 -0.000008175 -0.000030353 8 8 -0.000113255 0.000069303 -0.000006929 9 6 0.000072826 -0.000016295 -0.000033995 10 6 0.000024613 -0.000043444 0.000007797 11 6 -0.000008898 0.000005264 0.000005945 12 6 -0.000013607 -0.000004413 -0.000002853 13 8 0.000004802 -0.000043760 0.000024997 14 1 -0.000015874 0.000022976 -0.000044942 15 1 0.000033604 0.000011255 0.000048270 16 1 0.000030783 0.000053626 0.000030145 17 1 0.000061946 -0.000040767 0.000036034 18 1 0.000029017 -0.000051762 -0.000023662 19 1 0.000012720 -0.000113649 -0.000050033 20 1 -0.000000200 0.000011667 0.000027889 21 1 0.000006230 0.000061008 -0.000017298 22 1 0.000069082 -0.000045192 0.000095410 23 1 -0.000017261 -0.000012756 -0.000013252 24 6 -0.000016677 -0.000003234 -0.000009420 25 6 -0.000011179 -0.000016023 -0.000028430 26 6 -0.000007786 0.000012732 0.000004019 27 6 -0.000020389 -0.000011554 -0.000033330 28 1 -0.000021314 -0.000024827 -0.000041902 29 6 -0.000016286 0.000014176 0.000001822 30 1 -0.000012144 0.000018928 0.000021567 31 6 -0.000011444 0.000004540 -0.000017702 32 1 -0.000015728 -0.000018568 -0.000049644 33 1 -0.000007714 0.000026721 0.000015299 34 1 0.000018701 -0.000023437 0.000036922 35 17 0.000034258 -0.000034262 0.000085318 36 1 -0.000042704 -0.000029371 -0.000002665 37 8 -0.000016757 0.000011382 -0.000027882 38 6 -0.000011305 0.000028101 -0.000010238 39 1 -0.000013850 0.000023230 -0.000015571 40 1 -0.000010415 0.000010029 0.000010156 41 1 -0.000016559 0.000044365 -0.000002543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113649 RMS 0.000032548 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 40 Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 6.49431 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.042317 -0.203609 0.313909 2 6 0 2.842910 -0.299384 -0.381129 3 6 0 2.213030 -1.547999 -0.478493 4 6 0 2.773804 -2.675665 0.116977 5 6 0 3.975485 -2.557860 0.804726 6 6 0 4.612805 -1.325649 0.906979 7 6 0 2.182071 0.879466 -1.048103 8 8 0 3.020217 2.031288 -1.029476 9 6 0 2.463337 3.070742 -0.216915 10 6 0 1.360539 2.416434 0.603247 11 6 0 0.837795 1.354563 -0.396162 12 6 0 0.048985 0.338882 0.299528 13 8 0 1.031398 -1.570168 -1.141705 14 1 0 4.527569 0.759132 0.381551 15 1 0 2.261674 -3.624296 0.038956 16 1 0 4.412499 -3.434996 1.263024 17 1 0 0.580715 3.110677 0.905138 18 1 0 1.766447 1.933175 1.491382 19 1 0 3.254197 3.492526 0.402210 20 1 0 0.258923 1.857396 -1.166340 21 1 0 5.547125 -1.238224 1.443827 22 1 0 2.059461 3.856402 -0.860619 23 1 0 0.596282 -0.270911 1.007457 24 6 0 -1.318990 0.157823 0.265999 25 6 0 -1.895732 -0.835929 1.115719 26 6 0 -2.188545 0.898871 -0.584911 27 6 0 -3.237656 -1.061425 1.124491 28 1 0 -1.243090 -1.417430 1.750045 29 6 0 -3.534707 0.671387 -0.589819 30 1 0 -1.782877 1.652417 -1.242214 31 6 0 -4.076955 -0.314447 0.268493 32 1 0 -3.684984 -1.810636 1.760342 33 1 0 -4.174948 1.239575 -1.244314 34 1 0 0.507893 -2.404006 -0.954216 35 17 0 -0.686033 -3.919049 -0.540792 36 1 0 1.969287 0.623940 -2.087218 37 8 0 -5.362166 -0.606504 0.331163 38 6 0 -6.307569 0.078487 -0.512112 39 1 0 -7.271589 -0.351480 -0.266695 40 1 0 -6.306369 1.144526 -0.293520 41 1 0 -6.074554 -0.098043 -1.560410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389543 0.000000 3 C 2.404491 1.401881 0.000000 4 C 2.785493 2.428909 1.393084 0.000000 5 C 2.405799 2.791003 2.402648 1.389574 0.000000 6 C 1.391461 2.417637 2.779908 2.414243 1.391034 7 C 2.547282 1.507066 2.493592 3.787680 4.297036 8 O 2.800738 2.425659 3.710314 4.850823 5.033599 9 C 3.673734 3.395407 4.632909 5.764466 5.917052 10 C 3.760355 3.246857 4.196859 5.306906 5.623356 11 C 3.633326 2.599279 3.212929 4.500464 5.156964 12 C 4.030038 2.945623 2.974682 4.067612 4.905481 13 O 3.612746 2.339860 1.355211 2.417103 3.664940 14 H 1.080238 2.130777 3.379293 3.865685 3.389146 15 H 3.866186 3.401375 2.140357 1.080863 2.158898 16 H 3.388173 3.872843 3.381021 2.139001 1.081843 17 H 4.828740 4.289583 5.126612 6.237996 6.608090 18 H 3.336446 3.106347 4.024726 4.913774 5.051806 19 H 3.780257 3.893758 5.221739 6.193442 6.106508 20 H 4.555540 3.456189 3.986023 5.340428 6.098559 21 H 2.147461 3.394800 3.861018 3.393829 2.149405 22 H 4.668503 4.256084 5.420069 6.643334 6.898353 23 H 3.515778 2.641272 2.540251 3.364134 4.085370 24 C 5.373690 4.236652 3.992400 4.980143 5.974665 25 C 6.025211 4.998316 4.464357 5.117293 6.126415 26 C 6.391164 5.176184 5.037098 6.155880 7.202454 27 C 7.375019 6.310379 5.702306 6.305435 7.373668 28 H 5.609936 4.742081 4.114389 4.515031 5.424734 29 C 7.680732 6.454451 6.162349 7.176325 8.293117 30 H 6.308664 5.094006 5.176216 6.429856 7.421262 31 C 8.120156 6.950307 6.453181 7.247841 8.376290 32 H 8.024082 7.034428 6.314106 6.720481 7.755923 33 H 8.487302 7.236285 7.011656 8.091192 9.222182 34 H 4.352246 3.195335 1.966355 2.521033 3.891240 35 Cl 6.073903 5.057757 3.745707 3.734854 5.039147 36 H 3.278369 2.127554 2.713803 4.048842 4.744684 37 O 9.413126 8.241660 7.676298 8.397697 9.551115 38 C 10.386627 9.159214 8.674514 9.510649 10.696990 39 H 11.329759 10.115280 9.562139 10.317895 11.511417 40 H 10.453791 9.262929 8.936670 9.859611 10.983184 41 H 10.289573 8.997356 8.482746 9.367562 10.613570 6 7 8 9 10 6 C 0.000000 7 C 3.820124 0.000000 8 O 4.189895 1.424616 0.000000 9 C 5.021116 2.360440 1.432073 0.000000 10 C 4.967159 2.400862 2.359799 1.522153 0.000000 11 C 4.809616 1.567744 2.371078 2.370609 1.549080 12 C 4.895724 2.580387 3.668612 3.682237 2.475609 13 O 4.133203 2.708046 4.115639 4.944060 4.364193 14 H 2.151663 2.749500 2.425178 3.156383 3.581322 15 H 3.400743 4.633779 5.805391 6.702960 6.133587 16 H 2.148542 5.378726 6.088864 6.950833 6.632419 17 H 5.994893 3.370132 3.295296 2.192000 1.086848 18 H 4.366145 2.780652 2.817142 2.167485 1.089533 19 H 5.031443 3.175050 2.059050 1.089347 2.187311 20 H 5.778123 2.160746 2.770147 2.689435 2.158129 21 H 1.081112 4.692325 4.815828 5.552927 5.620551 22 H 6.041326 2.985352 2.069445 1.093038 2.169079 23 H 4.153917 2.839616 3.914675 4.018909 2.822994 24 C 6.147986 3.808551 4.900698 4.798365 3.520644 25 C 6.530272 4.924752 6.081887 6.003289 4.630745 26 C 7.309759 4.395134 5.348945 5.147082 4.038653 27 C 7.857917 6.153102 7.305164 7.167671 5.788834 28 H 5.916983 4.983682 6.147779 6.144121 4.774154 29 C 8.521180 5.738891 6.708924 6.470896 5.332169 30 H 7.375138 4.044248 4.822708 4.592736 3.724314 31 C 8.771665 6.506478 7.586636 7.380416 6.093941 32 H 8.355641 7.038916 8.216032 8.095632 6.683135 33 H 9.403884 6.370233 7.241779 6.962439 5.953159 34 H 4.634350 3.686851 5.097967 5.860055 5.137055 35 Cl 6.074491 5.613299 7.027205 7.673370 6.755414 36 H 4.444581 1.091023 2.050342 3.119128 3.289712 37 O 10.017424 7.811913 8.892336 8.663777 7.376107 38 C 11.101350 8.544170 9.544039 9.271975 8.093819 39 H 11.981875 9.565433 10.591538 10.319053 9.106688 40 H 11.259277 8.526034 9.397510 8.979083 7.823262 41 H 11.036968 8.330056 9.355790 9.205529 8.141537 11 12 13 14 15 11 C 0.000000 12 C 1.462126 0.000000 13 O 3.024461 2.585877 0.000000 14 H 3.817565 4.499006 4.468686 0.000000 15 H 5.196710 4.546501 2.669642 4.946321 0.000000 16 H 6.202521 5.848994 4.548863 4.287300 2.481980 17 H 2.200774 2.886580 5.128643 4.624020 6.995410 18 H 2.181744 2.629061 4.443743 3.199046 5.765438 19 H 3.323745 4.497710 5.740677 3.015517 7.194874 20 H 1.086788 2.121020 3.513618 4.671561 5.959253 21 H 5.682067 5.833200 5.214111 2.481402 4.296649 22 H 2.822656 4.214368 5.530242 4.150617 7.537305 23 H 2.161166 1.082841 2.548782 4.111905 3.867391 24 C 2.553892 1.380312 3.239120 5.878534 5.213168 25 C 3.815260 2.414182 3.768708 6.658980 5.120394 26 C 3.066271 2.470295 4.095632 6.786734 6.375947 27 C 4.975810 3.666529 4.859967 8.010312 6.163548 28 H 4.076792 2.618796 3.682233 6.317491 4.481234 29 C 4.429786 3.707336 5.116489 8.121056 7.241981 30 H 2.769918 2.730945 4.279637 6.576952 6.770782 31 C 5.232793 4.177461 5.446169 8.671976 7.154439 32 H 5.926595 4.549388 5.542919 8.714975 6.450990 33 H 5.085291 4.586535 5.917028 8.866119 8.169097 34 H 3.814066 3.050558 1.002245 5.286540 2.356109 35 Cl 5.491261 4.401859 2.971179 7.065248 3.018603 36 H 2.161886 3.076585 2.566659 3.557795 4.759582 37 O 6.543264 5.493206 6.631414 9.983704 8.204596 38 C 7.259342 6.413449 7.548170 10.893214 9.351267 39 H 8.287910 7.374822 8.437442 11.869026 10.084039 40 H 7.147988 6.433606 7.869676 10.861789 9.811400 41 H 7.158639 6.414671 7.268908 10.812538 9.191580 16 17 18 19 20 16 H 0.000000 17 H 7.593186 0.000000 18 H 5.989240 1.770918 0.000000 19 H 7.076243 2.747044 2.414802 0.000000 20 H 7.152860 2.442393 3.056445 3.755751 0.000000 21 H 2.479087 6.623318 4.934932 5.359335 6.660398 22 H 7.950542 2.420887 3.052305 1.776102 2.707660 23 H 4.963895 3.383171 2.541942 4.646966 3.060865 24 C 6.837570 3.568855 3.764752 5.661522 2.725795 25 C 6.824267 4.663994 4.606585 6.765086 4.135739 26 C 8.109934 3.844623 4.585056 6.109410 2.692013 27 C 8.011111 5.659904 5.843226 7.962683 5.098381 28 H 6.024404 4.954178 4.511183 6.793373 4.635281 29 C 9.135288 5.012158 5.833159 7.418366 4.016295 30 H 8.398849 3.510585 4.488772 5.609122 2.053466 31 C 9.099326 5.816414 6.379076 8.261762 5.057221 32 H 8.273759 6.568629 6.618653 8.838568 6.129791 33 H 10.093691 5.544141 6.577636 7.935933 4.477388 34 H 4.607064 5.820156 5.135762 6.644634 4.273936 35 Cl 5.429832 7.287826 6.662801 8.446662 5.886558 36 H 5.802445 4.131124 3.815969 4.009617 2.301037 37 O 10.218258 7.033116 7.655926 9.541950 6.317433 38 C 11.419961 7.658409 8.523121 10.194067 6.834570 39 H 12.180558 8.661316 9.486652 11.225684 7.899184 40 H 11.759633 7.261849 8.305312 9.869223 6.661311 41 H 11.361572 7.788929 8.655668 10.186739 6.640179 21 22 23 24 25 21 H 0.000000 22 H 6.590105 0.000000 23 H 5.063295 4.760810 0.000000 24 C 7.104910 5.134460 2.098055 0.000000 25 C 7.460939 6.447281 2.557558 1.429055 0.000000 26 C 8.277894 5.183489 3.414569 1.424544 2.446918 27 C 8.792361 7.495674 3.916336 2.429990 1.360766 28 H 6.799478 6.748015 2.291120 2.165542 1.080026 29 C 9.500631 6.443009 4.528166 2.430139 2.804835 30 H 8.324635 4.445978 3.797448 2.173410 3.429935 31 C 9.739490 7.505096 4.731501 2.798109 2.397387 32 H 9.255251 8.484303 4.611597 3.421377 2.137057 33 H 10.386736 6.772212 5.487866 3.407013 3.882306 34 H 5.701186 6.450490 2.899321 3.374817 3.538489 35 Cl 7.069497 8.252130 4.165370 4.203859 3.703111 36 H 5.360677 3.458537 3.501844 4.070339 5.227657 37 O 10.984066 8.741763 6.006088 4.115303 3.561506 38 C 12.086901 9.187017 7.077734 5.049522 4.790646 39 H 12.962701 10.253170 7.970780 5.998048 5.571857 40 H 12.214794 8.812660 7.165375 5.114743 5.036057 41 H 12.057731 9.071358 7.150096 5.100650 5.016841 26 27 28 29 30 26 C 0.000000 27 C 2.804540 0.000000 28 H 3.422156 2.120461 0.000000 29 C 1.365257 2.455552 3.884538 0.000000 30 H 1.079095 3.883634 4.320758 2.111148 0.000000 31 C 2.401360 1.412491 3.382655 1.415133 3.378399 32 H 3.883422 1.079688 2.473371 3.421444 4.962468 33 H 2.120540 3.432835 4.962022 1.077548 2.427436 34 H 4.279738 4.489174 3.369318 5.092488 4.667455 35 Cl 5.046963 4.177315 3.437491 5.402726 5.721564 36 H 4.429456 6.345690 5.404734 5.704244 3.981272 37 O 3.630044 2.312978 4.431435 2.412638 4.515479 38 C 4.200558 3.660905 5.744917 2.836606 4.845941 39 H 5.244232 4.325740 6.445641 3.887795 5.923951 40 H 4.135424 4.036580 6.031300 2.827325 4.649726 41 H 4.128741 4.023032 6.003578 2.825756 4.645842 31 32 33 34 35 31 C 0.000000 32 H 2.148915 0.000000 33 H 2.170984 4.309502 0.000000 34 H 5.184795 5.030023 5.940441 0.000000 35 Cl 5.014623 4.328317 6.267286 1.972747 0.000000 36 H 6.556446 7.259591 6.232264 3.547932 5.484606 37 O 1.319467 2.511061 2.701781 6.272225 5.796506 38 C 2.395700 3.951048 2.536201 7.266962 6.898027 39 H 3.239365 4.370554 3.616127 8.075016 7.494813 40 H 2.723004 4.452302 2.335808 7.711210 7.568958 41 H 2.717006 4.435134 2.344705 7.000967 6.684001 36 37 38 39 40 36 H 0.000000 37 O 7.817465 0.000000 38 C 8.443033 1.440177 0.000000 39 H 9.468871 2.017019 1.083713 0.000000 40 H 8.483799 2.085151 1.088220 1.780562 0.000000 41 H 8.093341 2.084245 1.088296 1.780680 1.789616 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3882123 0.1583502 0.1211603 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1899.2866806522 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1899.1953079006 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53927 LenP2D= 109304. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.95D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000372 -0.000798 -0.000556 Rot= 1.000000 0.000912 0.000008 -0.000107 Ang= 0.11 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26856192. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 2990. Iteration 1 A*A^-1 deviation from orthogonality is 1.45D-15 for 2990 2881. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 2990. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-15 for 2737 2043. Error on total polarization charges = 0.01954 SCF Done: E(RB3LYP) = -1383.68749060 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.59986086D+02 **** Warning!!: The smallest alpha delta epsilon is 0.95772145D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41702 -19.20847 -19.14908 -19.14128 -10.29500 Alpha occ. eigenvalues -- -10.25707 -10.24711 -10.24211 -10.23709 -10.22781 Alpha occ. eigenvalues -- -10.22664 -10.22192 -10.22078 -10.21373 -10.21123 Alpha occ. eigenvalues -- -10.20515 -10.19570 -10.18260 -10.17861 -10.17781 Alpha occ. eigenvalues -- -10.17318 -10.17141 -9.34978 -7.10610 -7.10539 Alpha occ. eigenvalues -- -7.10535 -1.12110 -1.05821 -1.05299 -0.90609 Alpha occ. eigenvalues -- -0.86213 -0.85171 -0.80380 -0.79777 -0.78695 Alpha occ. eigenvalues -- -0.75466 -0.74415 -0.73049 -0.70900 -0.69080 Alpha occ. eigenvalues -- -0.65792 -0.63838 -0.62944 -0.61176 -0.60728 Alpha occ. eigenvalues -- -0.57830 -0.57098 -0.54655 -0.54577 -0.52853 Alpha occ. eigenvalues -- -0.51317 -0.50444 -0.49808 -0.48869 -0.47891 Alpha occ. eigenvalues -- -0.47693 -0.46751 -0.45356 -0.44480 -0.44338 Alpha occ. eigenvalues -- -0.43532 -0.43216 -0.42690 -0.42097 -0.41504 Alpha occ. eigenvalues -- -0.40245 -0.39560 -0.38808 -0.37822 -0.37384 Alpha occ. eigenvalues -- -0.36835 -0.36219 -0.35781 -0.34674 -0.34241 Alpha occ. eigenvalues -- -0.33953 -0.30263 -0.28288 -0.27548 -0.25918 Alpha occ. eigenvalues -- -0.25547 -0.24999 -0.24913 -0.23140 Alpha virt. eigenvalues -- -0.13563 -0.04371 -0.01900 -0.00783 -0.00332 Alpha virt. eigenvalues -- 0.03222 0.04143 0.04510 0.05023 0.05638 Alpha virt. eigenvalues -- 0.06539 0.07308 0.07586 0.08547 0.08651 Alpha virt. eigenvalues -- 0.09224 0.09615 0.09819 0.10449 0.10967 Alpha virt. eigenvalues -- 0.11282 0.11652 0.12193 0.12313 0.13008 Alpha virt. eigenvalues -- 0.13376 0.14137 0.14364 0.14855 0.15433 Alpha virt. eigenvalues -- 0.16471 0.16710 0.17256 0.17854 0.18337 Alpha virt. eigenvalues -- 0.18823 0.19559 0.19866 0.20088 0.20359 Alpha virt. eigenvalues -- 0.21148 0.21341 0.21458 0.21950 0.22759 Alpha virt. eigenvalues -- 0.22921 0.23260 0.23664 0.24434 0.24729 Alpha virt. eigenvalues -- 0.25004 0.25635 0.25953 0.27032 0.27168 Alpha virt. eigenvalues -- 0.27677 0.28010 0.28419 0.29147 0.29496 Alpha virt. eigenvalues -- 0.30420 0.30537 0.31042 0.32084 0.32319 Alpha virt. eigenvalues -- 0.32533 0.33457 0.33502 0.33761 0.34152 Alpha virt. eigenvalues -- 0.34787 0.35088 0.35266 0.35474 0.36181 Alpha virt. eigenvalues -- 0.36580 0.36987 0.37375 0.37726 0.38295 Alpha virt. eigenvalues -- 0.38548 0.38788 0.39325 0.39609 0.39719 Alpha virt. eigenvalues -- 0.40276 0.40539 0.40923 0.41167 0.41570 Alpha virt. eigenvalues -- 0.42267 0.42475 0.42890 0.42926 0.43401 Alpha virt. eigenvalues -- 0.43911 0.44193 0.44481 0.44800 0.45181 Alpha virt. eigenvalues -- 0.45569 0.45946 0.46392 0.46590 0.47173 Alpha virt. eigenvalues -- 0.47334 0.47653 0.48115 0.48368 0.49075 Alpha virt. eigenvalues -- 0.49254 0.49614 0.50130 0.50339 0.51082 Alpha virt. eigenvalues -- 0.51542 0.52029 0.52591 0.53398 0.53887 Alpha virt. eigenvalues -- 0.54122 0.55257 0.55601 0.57162 0.58008 Alpha virt. eigenvalues -- 0.58187 0.58780 0.59667 0.59847 0.60356 Alpha virt. eigenvalues -- 0.60649 0.61242 0.61630 0.62183 0.62366 Alpha virt. eigenvalues -- 0.63319 0.64012 0.64635 0.65059 0.66025 Alpha virt. eigenvalues -- 0.66506 0.66914 0.67191 0.67718 0.68015 Alpha virt. eigenvalues -- 0.68132 0.68787 0.69415 0.70728 0.71223 Alpha virt. eigenvalues -- 0.71912 0.72131 0.72769 0.73519 0.74314 Alpha virt. eigenvalues -- 0.74520 0.75147 0.76068 0.76376 0.76937 Alpha virt. eigenvalues -- 0.77555 0.78379 0.78848 0.79120 0.79917 Alpha virt. eigenvalues -- 0.80184 0.81135 0.81552 0.82144 0.83124 Alpha virt. eigenvalues -- 0.83528 0.84427 0.85048 0.85694 0.86470 Alpha virt. eigenvalues -- 0.86903 0.87858 0.88165 0.89215 0.89691 Alpha virt. eigenvalues -- 0.90442 0.90986 0.91618 0.92008 0.92388 Alpha virt. eigenvalues -- 0.92952 0.93538 0.94547 0.94581 0.95024 Alpha virt. eigenvalues -- 0.95420 0.96102 0.96474 0.97198 0.97666 Alpha virt. eigenvalues -- 0.98008 0.98808 0.99339 0.99747 1.00304 Alpha virt. eigenvalues -- 1.00497 1.01441 1.02089 1.02237 1.03677 Alpha virt. eigenvalues -- 1.04141 1.04554 1.04711 1.05137 1.06514 Alpha virt. eigenvalues -- 1.06892 1.07406 1.07865 1.08376 1.08780 Alpha virt. eigenvalues -- 1.09443 1.10592 1.11049 1.11975 1.13078 Alpha virt. eigenvalues -- 1.13559 1.14137 1.15374 1.15522 1.16594 Alpha virt. eigenvalues -- 1.17068 1.17527 1.18186 1.18730 1.19227 Alpha virt. eigenvalues -- 1.19503 1.20002 1.21096 1.21396 1.21885 Alpha virt. eigenvalues -- 1.22227 1.23674 1.24088 1.24600 1.25266 Alpha virt. eigenvalues -- 1.25677 1.26869 1.27037 1.27958 1.29402 Alpha virt. eigenvalues -- 1.29806 1.30100 1.30473 1.31424 1.31883 Alpha virt. eigenvalues -- 1.32141 1.32753 1.33097 1.34139 1.34245 Alpha virt. eigenvalues -- 1.35078 1.35532 1.35627 1.36557 1.36879 Alpha virt. eigenvalues -- 1.37638 1.38117 1.38809 1.38931 1.39312 Alpha virt. eigenvalues -- 1.39964 1.40210 1.41254 1.42051 1.43149 Alpha virt. eigenvalues -- 1.43518 1.43923 1.44289 1.45283 1.45423 Alpha virt. eigenvalues -- 1.45963 1.47432 1.47543 1.48045 1.49315 Alpha virt. eigenvalues -- 1.49595 1.50357 1.50559 1.51565 1.52144 Alpha virt. eigenvalues -- 1.52630 1.53031 1.53142 1.54125 1.54968 Alpha virt. eigenvalues -- 1.55407 1.56617 1.57462 1.57565 1.58284 Alpha virt. eigenvalues -- 1.59365 1.59538 1.59728 1.61700 1.62427 Alpha virt. eigenvalues -- 1.63483 1.64265 1.64416 1.65036 1.65632 Alpha virt. eigenvalues -- 1.66489 1.67159 1.67681 1.68151 1.69164 Alpha virt. eigenvalues -- 1.70166 1.72342 1.73017 1.73298 1.73574 Alpha virt. eigenvalues -- 1.74617 1.76122 1.76797 1.77915 1.78942 Alpha virt. eigenvalues -- 1.80147 1.81102 1.81541 1.82298 1.83435 Alpha virt. eigenvalues -- 1.83757 1.84397 1.85177 1.85574 1.86725 Alpha virt. eigenvalues -- 1.87311 1.88031 1.88714 1.89862 1.90356 Alpha virt. eigenvalues -- 1.90520 1.91372 1.92847 1.93657 1.94311 Alpha virt. eigenvalues -- 1.96337 1.96847 1.97461 1.98132 1.99575 Alpha virt. eigenvalues -- 2.00265 2.00533 2.02112 2.03288 2.03688 Alpha virt. eigenvalues -- 2.04246 2.04975 2.06443 2.07331 2.08768 Alpha virt. eigenvalues -- 2.09461 2.10913 2.11491 2.11882 2.13159 Alpha virt. eigenvalues -- 2.14032 2.14994 2.15718 2.16450 2.16853 Alpha virt. eigenvalues -- 2.17313 2.18192 2.18549 2.18901 2.19448 Alpha virt. eigenvalues -- 2.21249 2.21701 2.22566 2.23043 2.24100 Alpha virt. eigenvalues -- 2.25072 2.25992 2.26850 2.27854 2.28120 Alpha virt. eigenvalues -- 2.29101 2.30653 2.31274 2.31762 2.33308 Alpha virt. eigenvalues -- 2.33898 2.34104 2.35269 2.36769 2.37092 Alpha virt. eigenvalues -- 2.37477 2.38586 2.40455 2.41806 2.42223 Alpha virt. eigenvalues -- 2.43455 2.45389 2.46377 2.48292 2.49616 Alpha virt. eigenvalues -- 2.50154 2.50486 2.52320 2.53793 2.54377 Alpha virt. eigenvalues -- 2.55170 2.57081 2.57348 2.58305 2.60110 Alpha virt. eigenvalues -- 2.61148 2.61999 2.63092 2.64345 2.64562 Alpha virt. eigenvalues -- 2.65850 2.66292 2.66510 2.67539 2.68501 Alpha virt. eigenvalues -- 2.68886 2.70471 2.70758 2.70980 2.72021 Alpha virt. eigenvalues -- 2.72416 2.73503 2.73818 2.74238 2.75062 Alpha virt. eigenvalues -- 2.76109 2.76264 2.76462 2.76936 2.77927 Alpha virt. eigenvalues -- 2.78454 2.78741 2.80124 2.80229 2.81346 Alpha virt. eigenvalues -- 2.82272 2.82805 2.83634 2.84306 2.84859 Alpha virt. eigenvalues -- 2.85067 2.85547 2.86050 2.86315 2.86933 Alpha virt. eigenvalues -- 2.87800 2.88494 2.89494 2.90168 2.91032 Alpha virt. eigenvalues -- 2.91461 2.92040 2.92420 2.93058 2.93438 Alpha virt. eigenvalues -- 2.95287 2.95663 2.96303 2.96499 2.97501 Alpha virt. eigenvalues -- 2.98035 2.98352 2.98597 2.99643 3.00527 Alpha virt. eigenvalues -- 3.01001 3.01380 3.01896 3.02402 3.03117 Alpha virt. eigenvalues -- 3.03304 3.03637 3.03934 3.04850 3.05157 Alpha virt. eigenvalues -- 3.05882 3.06415 3.06868 3.06990 3.07635 Alpha virt. eigenvalues -- 3.08178 3.09390 3.09945 3.10305 3.10987 Alpha virt. eigenvalues -- 3.12277 3.12403 3.13309 3.13522 3.13883 Alpha virt. eigenvalues -- 3.14405 3.15286 3.15898 3.16191 3.16696 Alpha virt. eigenvalues -- 3.17359 3.17563 3.18192 3.19628 3.20378 Alpha virt. eigenvalues -- 3.20545 3.21237 3.21350 3.22689 3.22800 Alpha virt. eigenvalues -- 3.23566 3.24412 3.24840 3.25271 3.26546 Alpha virt. eigenvalues -- 3.26963 3.27482 3.27674 3.28330 3.28776 Alpha virt. eigenvalues -- 3.29152 3.29728 3.30159 3.31181 3.31254 Alpha virt. eigenvalues -- 3.32476 3.33775 3.34058 3.34597 3.35219 Alpha virt. eigenvalues -- 3.35868 3.36266 3.37075 3.37471 3.38265 Alpha virt. eigenvalues -- 3.38704 3.39362 3.40124 3.40887 3.41561 Alpha virt. eigenvalues -- 3.42555 3.42968 3.44159 3.44703 3.44824 Alpha virt. eigenvalues -- 3.45118 3.45449 3.45877 3.46260 3.47392 Alpha virt. eigenvalues -- 3.48386 3.49082 3.49688 3.50267 3.50459 Alpha virt. eigenvalues -- 3.50886 3.51386 3.52096 3.52554 3.52936 Alpha virt. eigenvalues -- 3.53986 3.54769 3.55105 3.56310 3.56802 Alpha virt. eigenvalues -- 3.58514 3.58560 3.59391 3.59638 3.60614 Alpha virt. eigenvalues -- 3.61401 3.61982 3.62677 3.63453 3.64670 Alpha virt. eigenvalues -- 3.65100 3.65972 3.67170 3.67547 3.68003 Alpha virt. eigenvalues -- 3.69014 3.69130 3.70795 3.70972 3.71782 Alpha virt. eigenvalues -- 3.72052 3.73149 3.73623 3.74467 3.75944 Alpha virt. eigenvalues -- 3.75962 3.76815 3.77435 3.77623 3.78331 Alpha virt. eigenvalues -- 3.79299 3.79812 3.80182 3.80677 3.81335 Alpha virt. eigenvalues -- 3.81729 3.82377 3.83043 3.84341 3.85400 Alpha virt. eigenvalues -- 3.85718 3.86175 3.86321 3.87093 3.87160 Alpha virt. eigenvalues -- 3.87942 3.88551 3.88706 3.89671 3.90500 Alpha virt. eigenvalues -- 3.91263 3.91466 3.91909 3.92922 3.94353 Alpha virt. eigenvalues -- 3.95053 3.96236 3.96799 3.97482 3.97657 Alpha virt. eigenvalues -- 3.98348 3.99131 3.99997 4.01002 4.02057 Alpha virt. eigenvalues -- 4.02728 4.03080 4.04528 4.05097 4.05272 Alpha virt. eigenvalues -- 4.06457 4.07175 4.07596 4.08920 4.09352 Alpha virt. eigenvalues -- 4.09465 4.10098 4.10850 4.11825 4.12251 Alpha virt. eigenvalues -- 4.12813 4.13646 4.14257 4.15189 4.15993 Alpha virt. eigenvalues -- 4.16935 4.17914 4.18745 4.19616 4.19874 Alpha virt. eigenvalues -- 4.20553 4.20769 4.21374 4.22194 4.22941 Alpha virt. eigenvalues -- 4.23050 4.23909 4.24555 4.24863 4.25545 Alpha virt. eigenvalues -- 4.25760 4.27255 4.27652 4.28259 4.28555 Alpha virt. eigenvalues -- 4.29305 4.30017 4.30686 4.32124 4.32903 Alpha virt. eigenvalues -- 4.33544 4.33895 4.34428 4.35717 4.37444 Alpha virt. eigenvalues -- 4.38225 4.38373 4.38845 4.40192 4.41924 Alpha virt. eigenvalues -- 4.43747 4.44095 4.44596 4.45406 4.47359 Alpha virt. eigenvalues -- 4.48134 4.48801 4.49345 4.50570 4.52083 Alpha virt. eigenvalues -- 4.52195 4.52528 4.53090 4.53565 4.54989 Alpha virt. eigenvalues -- 4.56128 4.57944 4.59527 4.60833 4.61039 Alpha virt. eigenvalues -- 4.61573 4.63762 4.64958 4.65475 4.66308 Alpha virt. eigenvalues -- 4.67922 4.68619 4.68817 4.70149 4.70713 Alpha virt. eigenvalues -- 4.70834 4.71536 4.72500 4.72852 4.73658 Alpha virt. eigenvalues -- 4.74624 4.75961 4.76609 4.77446 4.80028 Alpha virt. eigenvalues -- 4.80626 4.81045 4.81530 4.83105 4.85384 Alpha virt. eigenvalues -- 4.87070 4.89113 4.89940 4.90130 4.90756 Alpha virt. eigenvalues -- 4.91877 4.93451 4.94000 4.95610 4.95867 Alpha virt. eigenvalues -- 4.96645 4.97134 4.98666 4.99680 5.00107 Alpha virt. eigenvalues -- 5.02168 5.02222 5.03440 5.04356 5.05697 Alpha virt. eigenvalues -- 5.07710 5.10010 5.11510 5.11669 5.13165 Alpha virt. eigenvalues -- 5.14216 5.14736 5.16728 5.17242 5.18467 Alpha virt. eigenvalues -- 5.19163 5.19733 5.21787 5.23188 5.24858 Alpha virt. eigenvalues -- 5.25739 5.26404 5.26628 5.29486 5.29795 Alpha virt. eigenvalues -- 5.30244 5.31644 5.32034 5.32967 5.34192 Alpha virt. eigenvalues -- 5.35362 5.36428 5.37506 5.38747 5.40302 Alpha virt. eigenvalues -- 5.42261 5.42788 5.44494 5.45482 5.48028 Alpha virt. eigenvalues -- 5.50623 5.51876 5.52305 5.53360 5.54549 Alpha virt. eigenvalues -- 5.54814 5.55750 5.57826 5.58883 5.60439 Alpha virt. eigenvalues -- 5.61234 5.63993 5.64542 5.66383 5.68607 Alpha virt. eigenvalues -- 5.69488 5.70863 5.73265 5.75324 5.76538 Alpha virt. eigenvalues -- 5.79396 5.81877 5.84507 5.87334 5.89210 Alpha virt. eigenvalues -- 5.93456 5.95077 5.99046 6.00841 6.05903 Alpha virt. eigenvalues -- 6.06564 6.09558 6.10311 6.20431 6.21254 Alpha virt. eigenvalues -- 6.25461 6.31614 6.32528 6.42052 6.43319 Alpha virt. eigenvalues -- 6.49549 6.58354 6.66435 6.68290 6.78645 Alpha virt. eigenvalues -- 6.81818 6.84420 6.86008 6.90076 6.90584 Alpha virt. eigenvalues -- 6.91296 6.92795 7.15446 7.16900 7.26045 Alpha virt. eigenvalues -- 7.28435 7.41384 7.47078 7.48932 7.57425 Alpha virt. eigenvalues -- 8.13105 8.13250 8.16950 8.19582 8.27252 Alpha virt. eigenvalues -- 10.78282 10.82058 10.96880 22.65880 22.80038 Alpha virt. eigenvalues -- 23.01392 23.06108 23.11678 23.13806 23.14814 Alpha virt. eigenvalues -- 23.20246 23.22375 23.25752 23.27856 23.32031 Alpha virt. eigenvalues -- 23.35438 23.41220 23.49183 23.55491 24.02305 Alpha virt. eigenvalues -- 24.05877 24.81975 44.24460 44.31280 44.42458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.335636 0.017933 0.265590 -0.274768 0.144691 0.301160 2 C 0.017933 6.451509 -0.467830 0.348938 -0.297033 0.159024 3 C 0.265590 -0.467830 5.909687 -0.029253 0.305280 -0.283054 4 C -0.274768 0.348938 -0.029253 5.504333 0.119319 0.172002 5 C 0.144691 -0.297033 0.305280 0.119319 5.265732 0.276938 6 C 0.301160 0.159024 -0.283054 0.172002 0.276938 5.161823 7 C -0.062709 0.257479 -0.063856 0.005901 -0.003935 0.005634 8 O 0.034894 -0.132660 0.006939 -0.000557 0.000498 0.001446 9 C -0.009676 0.027041 0.000933 0.000259 -0.000192 -0.000026 10 C 0.004060 -0.031301 0.004518 -0.000797 0.000464 -0.000727 11 C 0.038632 -0.031669 -0.060647 0.003422 -0.001851 0.002800 12 C -0.011471 -0.006077 -0.011701 -0.000020 0.000942 -0.001237 13 O 0.004992 -0.164836 0.374660 -0.078653 0.012068 -0.001916 14 H 0.438001 -0.067075 0.017634 -0.007568 0.013559 -0.036393 15 H -0.013710 0.045788 -0.114189 0.455459 -0.078979 0.025179 16 H 0.009553 -0.004590 0.012075 -0.037522 0.427264 -0.037853 17 H -0.000205 0.000544 -0.000002 -0.000013 0.000003 -0.000002 18 H 0.002063 -0.001397 0.001789 -0.000087 -0.000044 0.000466 19 H -0.002171 0.007802 -0.000343 0.000043 -0.000041 -0.000294 20 H -0.000841 0.010272 -0.000863 0.000098 -0.000010 0.000026 21 H -0.044516 0.012339 -0.004904 0.012207 -0.039987 0.434357 22 H 0.000947 -0.003202 0.000383 -0.000020 0.000006 0.000025 23 H -0.002719 0.013516 -0.008505 0.005380 -0.001051 0.000966 24 C 0.002292 -0.036598 0.026799 -0.003438 0.001239 -0.000823 25 C -0.000117 0.001530 -0.001924 0.000210 -0.000070 0.000063 26 C -0.000084 -0.000672 0.002144 0.000307 -0.000026 0.000004 27 C 0.000051 -0.001005 0.000461 -0.000359 0.000083 -0.000022 28 H -0.000113 -0.000178 0.000175 0.001609 -0.000203 0.000047 29 C 0.000015 -0.000192 -0.000050 -0.000053 0.000004 -0.000002 30 H 0.000008 -0.000190 0.000148 0.000009 -0.000001 0.000000 31 C -0.000004 0.000088 0.000039 0.000037 -0.000005 0.000001 32 H 0.000000 -0.000004 0.000001 -0.000004 0.000001 -0.000000 33 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 34 H 0.001276 0.008363 -0.027541 -0.014132 0.004389 -0.000906 35 Cl -0.000532 0.001026 -0.005681 -0.006350 -0.005891 0.000627 36 H 0.004068 -0.071874 0.002739 0.000483 -0.000435 0.000589 37 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 40 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.062709 0.034894 -0.009676 0.004060 0.038632 -0.011471 2 C 0.257479 -0.132660 0.027041 -0.031301 -0.031669 -0.006077 3 C -0.063856 0.006939 0.000933 0.004518 -0.060647 -0.011701 4 C 0.005901 -0.000557 0.000259 -0.000797 0.003422 -0.000020 5 C -0.003935 0.000498 -0.000192 0.000464 -0.001851 0.000942 6 C 0.005634 0.001446 -0.000026 -0.000727 0.002800 -0.001237 7 C 4.791966 0.329449 -0.043345 -0.012742 0.277929 -0.045893 8 O 0.329449 8.044790 0.283423 -0.064331 -0.077243 0.015025 9 C -0.043345 0.283423 4.726347 0.282266 -0.070319 0.005837 10 C -0.012742 -0.064331 0.282266 4.993204 0.293662 -0.025919 11 C 0.277929 -0.077243 -0.070319 0.293662 5.117448 0.130292 12 C 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C -0.024551 -0.037438 -0.000022 -0.039224 -0.005832 0.005205 11 C -0.002467 0.444188 0.000005 0.018993 -0.033044 -0.031611 12 C -0.000546 -0.041735 -0.000000 0.000816 0.411894 0.120424 13 O 0.000007 -0.000944 0.000012 -0.000011 -0.016019 0.011887 14 H -0.003368 -0.000123 -0.003991 0.000818 -0.000097 0.000096 15 H 0.000000 -0.000000 0.000011 0.000000 0.000190 -0.001493 16 H -0.000000 -0.000000 -0.003888 0.000000 -0.000001 0.000016 17 H 0.002819 -0.004879 0.000000 -0.006597 0.000196 0.000034 18 H -0.013257 0.004386 -0.000011 0.007903 0.001091 -0.000754 19 H 0.609255 0.000515 0.000014 -0.052442 -0.000041 -0.000010 20 H 0.000515 0.571459 -0.000000 -0.001059 0.002316 -0.003576 21 H 0.000014 -0.000000 0.493758 -0.000001 0.000000 -0.000005 22 H -0.052442 -0.001059 -0.000001 0.624240 0.000034 -0.000206 23 H -0.000041 0.002316 0.000000 0.000034 0.478965 -0.016947 24 C -0.000010 -0.003576 -0.000005 -0.000206 -0.016947 5.453089 25 C -0.000005 0.000904 0.000000 0.000018 -0.009610 0.136874 26 C 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29 30 1 C -0.000117 -0.000084 0.000051 -0.000113 0.000015 0.000008 2 C 0.001530 -0.000672 -0.001005 -0.000178 -0.000192 -0.000190 3 C -0.001924 0.002144 0.000461 0.000175 -0.000050 0.000148 4 C 0.000210 0.000307 -0.000359 0.001609 -0.000053 0.000009 5 C -0.000070 -0.000026 0.000083 -0.000203 0.000004 -0.000001 6 C 0.000063 0.000004 -0.000022 0.000047 -0.000002 0.000000 7 C -0.000818 -0.002714 0.000180 0.000171 -0.000198 -0.000954 8 O 0.000055 0.000016 -0.000000 0.000002 -0.000003 -0.000079 9 C -0.000012 -0.000235 -0.000002 0.000012 -0.000060 0.000002 10 C 0.001715 -0.001703 0.000048 0.000118 0.000415 -0.000128 11 C 0.012959 -0.023749 -0.003621 0.001072 -0.002244 -0.000156 12 C -0.014791 -0.091681 -0.032551 -0.009977 0.015888 -0.003044 13 O 0.005506 -0.002292 0.000427 -0.000469 -0.000125 -0.000017 14 H -0.000001 0.000004 0.000000 0.000000 0.000000 0.000001 15 H 0.000522 0.000017 -0.000225 0.000154 -0.000008 0.000000 16 H -0.000002 0.000000 0.000000 -0.000002 0.000000 0.000000 17 H 0.000219 0.000267 -0.000009 0.000002 -0.000133 0.000104 18 H 0.000176 0.000524 -0.000048 0.000020 0.000048 0.000059 19 H -0.000005 -0.000031 0.000000 -0.000000 -0.000002 -0.000023 20 H 0.000904 -0.004761 -0.000185 0.000015 0.000632 0.001046 21 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000018 0.000161 -0.000002 0.000000 0.000035 0.000225 23 H -0.009610 0.011562 -0.000344 0.002490 -0.000975 0.000144 24 C 0.136874 0.310792 0.128988 -0.050140 0.036128 -0.017140 25 C 5.307626 0.027137 0.225687 0.431130 -0.103962 0.002882 26 C 0.027137 5.248635 -0.112483 0.011677 0.256481 0.403096 27 C 0.225687 -0.112483 5.270825 -0.042458 0.099155 0.001195 28 H 0.431130 0.011677 -0.042458 0.496722 -0.005203 -0.000180 29 C -0.103962 0.256481 0.099155 -0.005203 5.306094 -0.007927 30 H 0.002882 0.403096 0.001195 -0.000180 -0.007927 0.460666 31 C 0.110526 0.134437 0.223706 0.017667 0.187207 0.001072 32 H -0.035414 -0.006349 0.442097 -0.007507 0.016495 0.000053 33 H -0.000248 -0.022737 0.003570 0.000014 0.430776 -0.002630 34 H -0.001494 -0.000088 0.001382 -0.001278 0.000126 0.000030 35 Cl -0.042687 0.000332 0.027877 0.017373 0.001095 0.000009 36 H -0.000014 0.001208 -0.000022 0.000000 0.000041 0.000354 37 O 0.001519 0.013284 -0.049608 -0.000137 -0.081317 -0.000065 38 C -0.000248 -0.005753 0.001766 0.000024 -0.007465 -0.000072 39 H 0.000110 0.000501 -0.001095 0.000000 -0.000896 0.000002 40 H -0.000371 -0.002433 0.002544 -0.000002 0.004299 -0.000026 41 H -0.000093 -0.001486 0.001460 -0.000002 0.003650 -0.000001 31 32 33 34 35 36 1 C -0.000004 0.000000 0.000000 0.001276 -0.000532 0.004068 2 C 0.000088 -0.000004 0.000000 0.008363 0.001026 -0.071874 3 C 0.000039 0.000001 -0.000002 -0.027541 -0.005681 0.002739 4 C 0.000037 -0.000004 -0.000000 -0.014132 -0.006350 0.000483 5 C -0.000005 0.000001 0.000000 0.004389 -0.005891 -0.000435 6 C 0.000001 -0.000000 -0.000000 -0.000906 0.000627 0.000589 7 C -0.000023 -0.000000 0.000003 -0.004724 0.000949 0.382959 8 O -0.000000 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0.014379 0.007501 0.000850 0.023323 0.000038 25 C 0.110526 -0.035414 -0.000248 -0.001494 -0.042687 -0.000014 26 C 0.134437 -0.006349 -0.022737 -0.000088 0.000332 0.001208 27 C 0.223706 0.442097 0.003570 0.001382 0.027877 -0.000022 28 H 0.017667 -0.007507 0.000014 -0.001278 0.017373 0.000000 29 C 0.187207 0.016495 0.430776 0.000126 0.001095 0.000041 30 H 0.001072 0.000053 -0.002630 0.000030 0.000009 0.000354 31 C 4.926996 -0.071580 -0.037517 -0.000376 -0.005497 0.000011 32 H -0.071580 0.484236 -0.000008 0.000028 0.000932 0.000000 33 H -0.037517 -0.000008 0.469067 0.000001 0.000010 -0.000002 34 H -0.000376 0.000028 0.000001 0.393293 0.088087 0.000223 35 Cl -0.005497 0.000932 0.000010 0.088087 17.757262 0.000020 36 H 0.000011 0.000000 -0.000002 0.000223 0.000020 0.581865 37 O 0.405410 0.010453 -0.007626 0.000000 -0.000002 0.000000 38 C -0.055054 -0.000450 0.003497 -0.000000 -0.000008 0.000000 39 H 0.003123 -0.000213 -0.000493 -0.000000 0.000000 0.000000 40 H -0.008159 0.000158 0.001430 0.000000 0.000000 0.000000 41 H -0.007381 0.000124 0.001021 -0.000000 -0.000000 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 0.000000 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 8 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 9 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 C -0.000000 0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000000 -0.000000 -0.000000 0.000001 12 C 0.000073 0.000074 -0.000001 0.000007 -0.000006 13 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 0.000000 0.000000 17 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 -0.000000 -0.000000 0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.002025 0.000723 -0.000077 0.000363 0.000157 25 C 0.001519 -0.000248 0.000110 -0.000371 -0.000093 26 C 0.013284 -0.005753 0.000501 -0.002433 -0.001486 27 C -0.049608 0.001766 -0.001095 0.002544 0.001460 28 H -0.000137 0.000024 0.000000 -0.000002 -0.000002 29 C -0.081317 -0.007465 -0.000896 0.004299 0.003650 30 H -0.000065 -0.000072 0.000002 -0.000026 -0.000001 31 C 0.405410 -0.055054 0.003123 -0.008159 -0.007381 32 H 0.010453 -0.000450 -0.000213 0.000158 0.000124 33 H -0.007626 0.003497 -0.000493 0.001430 0.001021 34 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000002 -0.000008 0.000000 0.000000 -0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.808235 0.229826 -0.027123 -0.036246 -0.036031 38 C 0.229826 4.764356 0.404155 0.409086 0.409867 39 H -0.027123 0.404155 0.516545 -0.018755 -0.018468 40 H -0.036246 0.409086 -0.018755 0.539038 -0.031471 41 H -0.036031 0.409867 -0.018468 -0.031471 0.536836 Mulliken charges: 1 1 C -0.182225 2 C -0.044810 3 C 0.148353 4 C -0.176421 5 C -0.142729 6 C -0.179924 7 C 0.220723 8 O -0.373142 9 C 0.018739 10 C -0.180200 11 C 0.032652 12 C 0.080946 13 O -0.390164 14 H 0.148845 15 H 0.108036 16 H 0.148390 17 H 0.111480 18 H 0.103858 19 H 0.098026 20 H 0.083527 21 H 0.145072 22 H 0.094537 23 H 0.175623 24 C -0.000748 25 C -0.055486 26 C -0.143309 27 C -0.187463 28 H 0.137355 29 C -0.147772 30 H 0.161530 31 C 0.313966 32 H 0.153227 33 H 0.154861 34 H 0.231373 35 Cl -0.824654 36 H 0.115828 37 O -0.228614 38 C -0.154326 39 H 0.142684 40 H 0.140538 41 H 0.141822 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033381 2 C -0.044810 3 C 0.148353 4 C -0.068385 5 C 0.005661 6 C -0.034852 7 C 0.336551 8 O -0.373142 9 C 0.211301 10 C 0.035138 11 C 0.116179 12 C 0.256569 13 O -0.158791 24 C -0.000748 25 C 0.081869 26 C 0.018221 27 C -0.034236 29 C 0.007090 31 C 0.313966 35 Cl -0.824654 37 O -0.228614 38 C 0.270717 Electronic spatial extent (au): = 8806.5890 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.5113 Y= 17.0257 Z= 3.4011 Tot= 19.3361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -90.3552 YY= -179.4352 ZZ= -136.6140 XY= -14.1154 XZ= 13.5241 YZ= -12.0521 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 45.1129 YY= -43.9670 ZZ= -1.1458 XY= -14.1154 XZ= 13.5241 YZ= -12.0521 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -371.9802 YYY= 429.6692 ZZZ= 28.7775 XYY= 40.7946 XXY= 88.2955 XXZ= 2.3982 XZZ= -28.0984 YZZ= 67.8768 YYZ= 52.5523 XYZ= 20.2843 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5928.2629 YYYY= -4087.8201 ZZZZ= -598.0303 XXXY= -170.4935 XXXZ= 416.8160 YYYX= -184.3610 YYYZ= -105.8226 ZZZX= -29.4881 ZZZY= 22.8440 XXYY= -1849.8675 XXZZ= -1403.2466 YYZZ= -671.0687 XXYZ= -27.5007 YYXZ= 14.1642 ZZXY= -7.5545 N-N= 1.899195307901D+03 E-N=-7.043817347648D+03 KE= 1.378345078686D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 592.970 32.677 367.299 28.727 -34.666 283.596 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53927 LenP2D= 109304. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004971 0.000024165 -0.000024420 2 6 -0.000007235 -0.000000138 -0.000014046 3 6 0.000006188 -0.000005255 0.000013319 4 6 0.000021254 0.000013654 0.000028300 5 6 0.000022825 0.000038782 0.000017857 6 6 0.000008255 0.000042643 -0.000009176 7 6 -0.000020601 -0.000010504 -0.000028712 8 8 -0.000074599 0.000028671 -0.000034259 9 6 0.000047877 -0.000022937 -0.000014144 10 6 0.000025333 -0.000037722 0.000009507 11 6 -0.000008436 0.000000032 0.000004146 12 6 -0.000013355 -0.000005639 -0.000004137 13 8 0.000003286 -0.000037102 0.000022258 14 1 -0.000013630 0.000027518 -0.000045523 15 1 0.000032263 0.000007960 0.000048439 16 1 0.000033436 0.000051526 0.000030461 17 1 0.000052871 -0.000033389 0.000037680 18 1 0.000031219 -0.000054756 -0.000013944 19 1 0.000031564 -0.000098997 -0.000023862 20 1 -0.000005779 0.000014231 0.000021648 21 1 0.000011020 0.000062089 -0.000017184 22 1 0.000049964 -0.000016803 0.000073707 23 1 -0.000016954 -0.000013703 -0.000011189 24 6 -0.000014895 -0.000003338 -0.000009596 25 6 -0.000014536 -0.000014623 -0.000023713 26 6 -0.000010395 0.000012295 0.000002394 27 6 -0.000018429 -0.000012567 -0.000031571 28 1 -0.000019490 -0.000027231 -0.000037624 29 6 -0.000013706 0.000015545 -0.000000460 30 1 -0.000010686 0.000021114 0.000017226 31 6 -0.000013899 0.000004053 -0.000017672 32 1 -0.000017789 -0.000021396 -0.000045690 33 1 -0.000009597 0.000028475 0.000010979 34 1 0.000014763 -0.000027764 0.000038670 35 17 0.000032290 -0.000036448 0.000084192 36 1 -0.000044176 -0.000030720 -0.000007503 37 8 -0.000016088 0.000008430 -0.000024126 38 6 -0.000013298 0.000026142 -0.000009003 39 1 -0.000014937 0.000023585 -0.000015110 40 1 -0.000010591 0.000016793 0.000010368 41 1 -0.000016339 0.000043331 -0.000008486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098997 RMS 0.000028703 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 40 Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 6.59421 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.041736 -0.198939 0.309689 2 6 0 2.841556 -0.298959 -0.383450 3 6 0 2.213829 -1.549006 -0.476351 4 6 0 2.777417 -2.673812 0.121941 5 6 0 3.979638 -2.551709 0.807987 6 6 0 4.614950 -1.318067 0.905595 7 6 0 2.177557 0.877051 -1.052345 8 8 0 3.013812 2.030185 -1.041301 9 6 0 2.467232 3.065534 -0.215944 10 6 0 1.365234 2.410726 0.605279 11 6 0 0.836234 1.353613 -0.395792 12 6 0 0.046593 0.337757 0.298677 13 8 0 1.031652 -1.575585 -1.138440 14 1 0 4.525612 0.764783 0.373571 15 1 0 2.266973 -3.623631 0.047372 16 1 0 4.418726 -3.426635 1.268533 17 1 0 0.588403 3.106096 0.912286 18 1 0 1.772469 1.923130 1.490429 19 1 0 3.263545 3.477879 0.402743 20 1 0 0.257142 1.860274 -1.163311 21 1 0 5.549775 -1.227309 1.441016 22 1 0 2.064575 3.858693 -0.851097 23 1 0 0.593450 -0.273361 1.005761 24 6 0 -1.321389 0.157246 0.264389 25 6 0 -1.898638 -0.838629 1.111354 26 6 0 -2.190605 0.901061 -0.584541 27 6 0 -3.240618 -1.063694 1.119218 28 1 0 -1.246304 -1.422379 1.743906 29 6 0 -3.536868 0.674297 -0.590061 30 1 0 -1.784586 1.656390 -1.239583 31 6 0 -4.079573 -0.313785 0.265416 32 1 0 -3.688306 -1.814622 1.752795 33 1 0 -4.176869 1.244758 -1.242823 34 1 0 0.509907 -2.409683 -0.947381 35 17 0 -0.680519 -3.925647 -0.526053 36 1 0 1.961164 0.618134 -2.089800 37 8 0 -5.364903 -0.605321 0.327354 38 6 0 -6.310094 0.082848 -0.513594 39 1 0 -7.274304 -0.347337 -0.269314 40 1 0 -6.308209 1.148196 -0.291642 41 1 0 -6.077395 -0.090539 -1.562489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389561 0.000000 3 C 2.404534 1.401887 0.000000 4 C 2.785454 2.428881 1.393117 0.000000 5 C 2.405761 2.790992 2.402711 1.389570 0.000000 6 C 1.391447 2.417674 2.780016 2.414268 1.391051 7 C 2.547166 1.507088 2.493760 3.787798 4.297061 8 O 2.801927 2.426387 3.710761 4.851454 5.034525 9 C 3.662258 3.389394 4.628823 5.757645 5.906711 10 C 3.749851 3.240295 4.191601 5.299095 5.612661 11 C 3.630890 2.598550 3.213947 4.500711 5.155736 12 C 4.031046 2.946612 2.976148 4.069175 4.906858 13 O 3.612871 2.339986 1.355216 2.417097 3.664971 14 H 1.080267 2.130886 3.379397 3.865675 3.389089 15 H 3.866150 3.401352 2.140369 1.080865 2.158882 16 H 3.388145 3.872838 3.381077 2.138997 1.081848 17 H 4.817871 4.283694 5.122528 6.230872 6.597129 18 H 3.323687 3.097104 4.014816 4.900465 5.036021 19 H 3.759418 3.880810 5.210018 6.177255 6.085470 20 H 4.553376 3.456829 3.990454 5.344305 6.099884 21 H 2.147470 3.394843 3.861129 3.393863 2.149440 22 H 4.660575 4.255404 5.422723 6.642934 6.892988 23 H 3.518626 2.642828 2.539597 3.363482 4.086105 24 C 5.375130 4.237680 3.994716 4.983512 5.977861 25 C 6.028259 4.999511 4.465179 5.119796 6.130318 26 C 6.391535 5.177174 5.041188 6.161175 7.206432 27 C 7.378063 6.311551 5.703715 6.309024 7.378560 28 H 5.614013 4.743238 4.113161 4.515216 5.427872 29 C 7.681623 6.455556 6.166565 7.182408 8.298164 30 H 6.307813 5.094854 5.181159 6.435547 7.424750 31 C 8.122241 6.951494 6.456229 7.253180 8.381740 32 H 8.027859 7.035614 6.314652 6.723351 7.761012 33 H 8.487639 7.237394 7.016667 8.098140 9.227545 34 H 4.352175 3.195271 1.966211 2.520875 3.891082 35 Cl 6.073426 5.057490 3.745416 3.734207 5.038296 36 H 3.279320 2.127858 2.713587 4.049072 4.745452 37 O 9.415430 8.242880 7.679431 8.403465 9.557190 38 C 10.388338 9.160535 8.678801 9.517664 10.703553 39 H 11.331815 10.116619 9.566167 10.324856 11.518292 40 H 10.454555 9.263956 8.940590 9.865464 10.988097 41 H 10.291434 8.998958 8.488299 9.376475 10.621696 6 7 8 9 10 6 C 0.000000 7 C 3.820073 0.000000 8 O 4.191042 1.424487 0.000000 9 C 5.008643 2.360707 1.432450 0.000000 10 C 4.955274 2.399948 2.360900 1.522360 0.000000 11 C 4.807305 1.567585 2.369869 2.371323 1.549023 12 C 4.896937 2.580137 3.669366 3.683083 2.475888 13 O 4.133330 2.708493 4.115820 4.944884 4.363773 14 H 2.151579 2.749401 2.426653 3.142915 3.570827 15 H 3.400760 4.633952 5.805912 6.697341 6.126815 16 H 2.148555 5.378757 6.089828 6.939760 6.621065 17 H 5.982168 3.369544 3.294950 2.191928 1.086857 18 H 4.350527 2.779223 2.821711 2.167831 1.089532 19 H 5.008018 3.171902 2.059963 1.089458 2.187103 20 H 5.776912 2.160332 2.764595 2.689731 2.158421 21 H 1.081115 4.692231 4.817081 5.538600 5.607507 22 H 6.032348 2.990561 2.068978 1.093002 2.169497 23 H 4.156189 2.840535 3.918538 4.018935 2.821411 24 C 6.150432 3.807168 4.899663 4.800261 3.523113 25 C 6.534449 4.923465 6.082448 6.005417 4.633280 26 C 7.311677 4.393206 5.345045 5.149393 4.042123 27 C 7.862588 6.151325 7.304644 7.170268 5.792203 28 H 5.921819 4.982893 6.150298 6.145952 4.775908 29 C 8.524004 5.736678 6.704734 6.473577 5.336163 30 H 7.375855 4.042400 4.817017 4.594722 3.727453 31 C 8.775713 6.504326 7.584050 7.383235 6.097901 32 H 8.361123 7.037205 8.216319 8.098302 6.686451 33 H 9.406373 6.367905 7.236256 6.965184 5.957338 34 H 4.634277 3.687098 5.098116 5.860386 5.136019 35 Cl 6.073803 5.613509 7.027482 7.673403 6.753862 36 H 4.445655 1.090952 2.049709 3.123653 3.291197 37 O 10.021968 7.809590 8.889431 8.666758 7.380280 38 C 11.105550 8.541734 9.539697 9.275045 8.098244 39 H 11.986538 9.562946 10.587441 10.322212 9.111172 40 H 11.261937 8.524107 9.393613 8.982777 7.828166 41 H 11.041943 8.327106 9.349821 9.207857 8.145446 11 12 13 14 15 11 C 0.000000 12 C 1.462116 0.000000 13 O 3.028188 2.587765 0.000000 14 H 3.814466 4.499953 4.468921 0.000000 15 H 5.197727 4.548168 2.669580 4.946315 0.000000 16 H 6.201210 5.850369 4.548865 4.287233 2.481951 17 H 2.200837 2.886828 5.130311 4.612328 6.989628 18 H 2.181448 2.629131 4.438556 3.188877 5.752696 19 H 3.322951 4.496663 5.735338 2.992416 7.179895 20 H 1.086802 2.121272 3.522160 4.667113 5.964762 21 H 5.679128 5.834328 5.214242 2.481285 4.296673 22 H 2.826933 4.217965 5.539032 4.138694 7.538792 23 H 2.161097 1.082814 2.546647 4.115738 3.865682 24 C 2.553912 1.380266 3.241518 5.879493 5.217132 25 C 3.815355 2.414177 3.767131 6.662299 5.122558 26 C 3.066298 2.470312 4.101649 6.785582 6.382958 27 C 4.975877 3.666485 4.859151 8.013342 6.167308 28 H 4.076935 2.618845 3.677020 6.322697 4.479604 29 C 4.429812 3.707332 5.121921 8.120367 7.250040 30 H 2.769901 2.730980 4.288017 6.573874 6.778643 31 C 5.232835 4.177422 5.448631 8.673189 7.161094 32 H 5.926685 4.549358 5.540251 8.719176 6.453396 33 H 5.085323 4.586557 5.924013 8.864327 8.178564 34 H 3.817479 3.052171 1.002218 5.286590 2.355946 35 Cl 5.494370 4.402895 2.971420 7.064931 3.017902 36 H 2.162421 3.073926 2.565440 3.558946 4.759579 37 O 6.543276 5.493133 6.633693 9.985069 8.211828 38 C 7.259388 6.413441 7.552620 10.893329 9.360488 39 H 8.287946 7.374788 8.441142 11.869631 10.093085 40 H 7.148154 6.433412 7.874618 10.860994 9.819318 41 H 7.158563 6.414873 7.274870 10.812200 9.203416 16 17 18 19 20 16 H 0.000000 17 H 7.581217 0.000000 18 H 5.972596 1.770782 0.000000 19 H 7.053818 2.748499 2.413216 0.000000 20 H 7.154303 2.443340 3.056551 3.756013 0.000000 21 H 2.479125 6.608567 4.918917 5.333258 6.657901 22 H 7.944235 2.419713 3.051963 1.776137 2.712558 23 H 4.964365 3.380753 2.539599 4.643796 3.061107 24 C 6.841157 3.572504 3.767423 5.662806 2.725874 25 C 6.828730 4.667532 4.609559 6.766277 4.135887 26 C 8.114561 3.850397 4.588691 6.112486 2.691938 27 C 8.016940 5.664925 5.847219 7.965135 5.098417 28 H 6.027900 4.956291 4.513277 6.793378 4.635523 29 C 9.141307 5.018820 5.837559 7.422355 4.016176 30 H 8.402908 3.516143 4.491854 5.612369 2.053299 31 C 9.105886 5.822716 6.383639 8.265408 5.057162 32 H 8.279919 6.573443 6.622665 8.840896 6.129852 33 H 10.100152 5.551296 6.582210 7.940686 4.477235 34 H 4.606878 5.821370 5.129352 6.638430 4.282879 35 Cl 5.428797 7.288648 6.655189 8.439817 5.895947 36 H 5.803290 4.133637 3.815320 4.010874 2.303255 37 O 10.225704 7.039788 7.660803 9.546116 6.317328 38 C 11.428036 7.665665 8.528222 10.199043 6.834469 39 H 12.189093 8.668595 9.491882 11.230771 7.899079 40 H 11.765643 7.269530 8.311056 9.875630 6.661133 41 H 11.371577 7.795887 8.659997 10.190629 6.640133 21 22 23 24 25 21 H 0.000000 22 H 6.577827 0.000000 23 H 5.066026 4.762982 0.000000 24 C 7.107344 5.139044 2.098014 0.000000 25 C 7.465829 6.451597 2.557573 1.429102 0.000000 26 C 8.279271 5.188950 3.414571 1.424599 2.447004 27 C 8.797803 7.500475 3.916322 2.429994 1.360746 28 H 6.805621 6.751717 2.291243 2.165600 1.080012 29 C 9.503077 6.448619 4.528160 2.430180 2.804917 30 H 8.324312 4.451640 3.797442 2.173457 3.430019 31 C 9.743763 7.510442 4.731479 2.798115 2.397406 32 H 9.261980 8.488957 4.611614 3.421390 2.137035 33 H 10.388538 6.778034 5.487874 3.407072 3.882395 34 H 5.701115 6.459010 2.895793 3.378041 3.536621 35 Cl 7.068730 8.260578 4.160366 4.207794 3.700621 36 H 5.361944 3.470778 3.499701 4.065684 5.221840 37 O 10.988963 8.747190 6.006031 4.115274 3.561472 38 C 12.091050 9.192715 7.077729 5.049551 4.790670 39 H 12.967521 10.258842 7.970750 5.998053 5.571840 40 H 12.217074 8.818350 7.164983 5.114638 5.035890 41 H 12.062519 9.077125 7.150490 5.100831 5.017080 26 27 28 29 30 26 C 0.000000 27 C 2.804566 0.000000 28 H 3.422243 2.120420 0.000000 29 C 1.365239 2.455608 3.884603 0.000000 30 H 1.079098 3.883662 4.320853 2.111133 0.000000 31 C 2.401349 1.412511 3.382652 1.415159 3.378399 32 H 3.883450 1.079693 2.473319 3.421495 4.962499 33 H 2.120544 3.432893 4.962095 1.077555 2.427442 34 H 4.287826 4.488760 3.361856 5.100491 4.677930 35 Cl 5.057756 4.177535 3.426248 5.415009 5.734739 36 H 4.425273 6.339155 5.398967 5.699187 3.978880 37 O 3.630001 2.312951 4.431373 2.412630 4.515452 38 C 4.200559 3.660917 5.744910 2.836624 4.845959 39 H 5.244222 4.325715 6.445585 3.887807 5.923964 40 H 4.135399 4.036471 6.031102 2.827360 4.649734 41 H 4.128776 4.023169 6.003790 2.825751 4.645885 31 32 33 34 35 31 C 0.000000 32 H 2.148930 0.000000 33 H 2.171015 4.309551 0.000000 34 H 5.189123 5.026932 5.950471 0.000000 35 Cl 5.022504 4.323929 6.282621 1.973012 0.000000 36 H 6.550269 7.252610 6.227799 3.546681 5.483589 37 O 1.319433 2.511030 2.701791 6.276470 5.804854 38 C 2.395704 3.951036 2.536229 7.274153 6.910883 39 H 3.239347 4.370496 3.616157 8.081275 7.506546 40 H 2.722961 4.452180 2.335953 7.718498 7.580879 41 H 2.717051 4.435236 2.344612 7.010659 6.701383 36 37 38 39 40 36 H 0.000000 37 O 7.810938 0.000000 38 C 8.437101 1.440193 0.000000 39 H 9.462567 2.017023 1.083713 0.000000 40 H 8.479202 2.085139 1.088225 1.780578 0.000000 41 H 8.086947 2.084263 1.088298 1.780685 1.789635 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3882465 0.1582781 0.1210826 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1899.1622383443 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1899.0708484039 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53922 LenP2D= 109300. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.95D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000369 -0.000845 -0.000567 Rot= 1.000000 0.000911 0.000011 -0.000108 Ang= 0.11 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26838243. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 2972. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2986 2900. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 2972. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2986 2900. Error on total polarization charges = 0.01955 SCF Done: E(RB3LYP) = -1383.68752068 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.59781162D+02 **** Warning!!: The smallest alpha delta epsilon is 0.95739817D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41702 -19.20851 -19.14903 -19.14130 -10.29505 Alpha occ. eigenvalues -- -10.25703 -10.24714 -10.24213 -10.23710 -10.22782 Alpha occ. eigenvalues -- -10.22668 -10.22192 -10.22081 -10.21373 -10.21126 Alpha occ. eigenvalues -- -10.20517 -10.19569 -10.18259 -10.17863 -10.17786 Alpha occ. eigenvalues -- -10.17319 -10.17143 -9.34979 -7.10610 -7.10540 Alpha occ. eigenvalues -- -7.10535 -1.12115 -1.05818 -1.05295 -0.90610 Alpha occ. eigenvalues -- -0.86214 -0.85170 -0.80382 -0.79779 -0.78687 Alpha occ. eigenvalues -- -0.75471 -0.74418 -0.73055 -0.70900 -0.69081 Alpha occ. eigenvalues -- -0.65794 -0.63834 -0.62944 -0.61182 -0.60721 Alpha occ. eigenvalues -- -0.57832 -0.57101 -0.54658 -0.54577 -0.52855 Alpha occ. eigenvalues -- -0.51329 -0.50447 -0.49809 -0.48852 -0.47885 Alpha occ. eigenvalues -- -0.47710 -0.46753 -0.45347 -0.44489 -0.44336 Alpha occ. eigenvalues -- -0.43522 -0.43213 -0.42702 -0.42095 -0.41505 Alpha occ. eigenvalues -- -0.40244 -0.39562 -0.38811 -0.37817 -0.37384 Alpha occ. eigenvalues -- -0.36838 -0.36218 -0.35781 -0.34675 -0.34241 Alpha occ. eigenvalues -- -0.33962 -0.30265 -0.28294 -0.27546 -0.25920 Alpha occ. eigenvalues -- -0.25547 -0.24999 -0.24913 -0.23142 Alpha virt. eigenvalues -- -0.13568 -0.04371 -0.01904 -0.00781 -0.00336 Alpha virt. eigenvalues -- 0.03227 0.04143 0.04513 0.05020 0.05633 Alpha virt. eigenvalues -- 0.06542 0.07311 0.07589 0.08538 0.08640 Alpha virt. eigenvalues -- 0.09226 0.09613 0.09822 0.10450 0.10968 Alpha virt. eigenvalues -- 0.11278 0.11645 0.12194 0.12317 0.13011 Alpha virt. eigenvalues -- 0.13369 0.14148 0.14361 0.14873 0.15453 Alpha virt. eigenvalues -- 0.16491 0.16717 0.17258 0.17854 0.18342 Alpha virt. eigenvalues -- 0.18821 0.19561 0.19871 0.20096 0.20359 Alpha virt. eigenvalues -- 0.21139 0.21342 0.21451 0.21953 0.22763 Alpha virt. eigenvalues -- 0.22912 0.23269 0.23657 0.24439 0.24730 Alpha virt. eigenvalues -- 0.25005 0.25645 0.25976 0.27027 0.27170 Alpha virt. eigenvalues -- 0.27677 0.28012 0.28409 0.29151 0.29485 Alpha virt. eigenvalues -- 0.30430 0.30515 0.31041 0.32072 0.32336 Alpha virt. eigenvalues -- 0.32536 0.33451 0.33498 0.33772 0.34145 Alpha virt. eigenvalues -- 0.34800 0.35079 0.35263 0.35462 0.36178 Alpha virt. eigenvalues -- 0.36567 0.36974 0.37369 0.37736 0.38279 Alpha virt. eigenvalues -- 0.38551 0.38796 0.39333 0.39598 0.39735 Alpha virt. eigenvalues -- 0.40273 0.40527 0.40905 0.41161 0.41565 Alpha virt. eigenvalues -- 0.42259 0.42474 0.42894 0.42936 0.43404 Alpha virt. eigenvalues -- 0.43926 0.44203 0.44513 0.44821 0.45189 Alpha virt. eigenvalues -- 0.45573 0.45959 0.46391 0.46599 0.47189 Alpha virt. eigenvalues -- 0.47382 0.47647 0.48094 0.48363 0.49089 Alpha virt. eigenvalues -- 0.49228 0.49579 0.50144 0.50340 0.51097 Alpha virt. eigenvalues -- 0.51557 0.52016 0.52606 0.53412 0.53899 Alpha virt. eigenvalues -- 0.54127 0.55256 0.55603 0.57168 0.58021 Alpha virt. eigenvalues -- 0.58187 0.58758 0.59675 0.59847 0.60348 Alpha virt. eigenvalues -- 0.60653 0.61253 0.61643 0.62161 0.62355 Alpha virt. eigenvalues -- 0.63321 0.64025 0.64659 0.65021 0.66022 Alpha virt. eigenvalues -- 0.66499 0.66929 0.67200 0.67720 0.68011 Alpha virt. eigenvalues -- 0.68136 0.68800 0.69413 0.70745 0.71225 Alpha virt. eigenvalues -- 0.71920 0.72129 0.72800 0.73518 0.74330 Alpha virt. eigenvalues -- 0.74479 0.75161 0.76038 0.76381 0.76963 Alpha virt. eigenvalues -- 0.77546 0.78371 0.78865 0.79108 0.79905 Alpha virt. eigenvalues -- 0.80175 0.81142 0.81544 0.82150 0.83127 Alpha virt. eigenvalues -- 0.83523 0.84428 0.85048 0.85727 0.86485 Alpha virt. eigenvalues -- 0.86931 0.87844 0.88171 0.89224 0.89715 Alpha virt. eigenvalues -- 0.90441 0.90990 0.91631 0.92012 0.92407 Alpha virt. eigenvalues -- 0.92950 0.93558 0.94575 0.94607 0.95046 Alpha virt. eigenvalues -- 0.95418 0.96090 0.96486 0.97199 0.97670 Alpha virt. eigenvalues -- 0.98004 0.98847 0.99370 0.99741 1.00293 Alpha virt. eigenvalues -- 1.00499 1.01432 1.02075 1.02265 1.03638 Alpha virt. eigenvalues -- 1.04185 1.04564 1.04712 1.05129 1.06502 Alpha virt. eigenvalues -- 1.06895 1.07433 1.07878 1.08393 1.08765 Alpha virt. eigenvalues -- 1.09426 1.10614 1.11028 1.11984 1.13054 Alpha virt. eigenvalues -- 1.13517 1.14150 1.15404 1.15507 1.16647 Alpha virt. eigenvalues -- 1.17061 1.17519 1.18177 1.18719 1.19216 Alpha virt. eigenvalues -- 1.19479 1.20002 1.21064 1.21414 1.21895 Alpha virt. eigenvalues -- 1.22197 1.23659 1.24074 1.24609 1.25278 Alpha virt. eigenvalues -- 1.25656 1.26880 1.27061 1.27934 1.29393 Alpha virt. eigenvalues -- 1.29780 1.30109 1.30464 1.31402 1.31872 Alpha virt. eigenvalues -- 1.32143 1.32779 1.33103 1.34133 1.34260 Alpha virt. eigenvalues -- 1.35084 1.35520 1.35603 1.36530 1.36859 Alpha virt. eigenvalues -- 1.37661 1.38124 1.38810 1.38940 1.39331 Alpha virt. eigenvalues -- 1.39993 1.40193 1.41271 1.42056 1.43159 Alpha virt. eigenvalues -- 1.43543 1.43963 1.44279 1.45281 1.45408 Alpha virt. eigenvalues -- 1.45930 1.47436 1.47538 1.48035 1.49303 Alpha virt. eigenvalues -- 1.49591 1.50342 1.50568 1.51566 1.52170 Alpha virt. eigenvalues -- 1.52614 1.53015 1.53112 1.54141 1.54972 Alpha virt. eigenvalues -- 1.55402 1.56608 1.57455 1.57594 1.58262 Alpha virt. eigenvalues -- 1.59357 1.59546 1.59759 1.61699 1.62436 Alpha virt. eigenvalues -- 1.63485 1.64251 1.64412 1.65043 1.65634 Alpha virt. eigenvalues -- 1.66483 1.67170 1.67695 1.68123 1.69215 Alpha virt. eigenvalues -- 1.70207 1.72353 1.73006 1.73335 1.73645 Alpha virt. eigenvalues -- 1.74581 1.76100 1.76842 1.77931 1.78968 Alpha virt. eigenvalues -- 1.80157 1.81105 1.81528 1.82318 1.83430 Alpha virt. eigenvalues -- 1.83789 1.84398 1.85183 1.85586 1.86722 Alpha virt. eigenvalues -- 1.87284 1.88016 1.88678 1.89875 1.90366 Alpha virt. eigenvalues -- 1.90515 1.91370 1.92880 1.93647 1.94304 Alpha virt. eigenvalues -- 1.96300 1.96857 1.97464 1.98171 1.99568 Alpha virt. eigenvalues -- 2.00288 2.00523 2.02038 2.03301 2.03613 Alpha virt. eigenvalues -- 2.04244 2.04989 2.06439 2.07333 2.08824 Alpha virt. eigenvalues -- 2.09485 2.10902 2.11446 2.11864 2.13131 Alpha virt. eigenvalues -- 2.14048 2.14999 2.15720 2.16449 2.16857 Alpha virt. eigenvalues -- 2.17312 2.18201 2.18541 2.18928 2.19461 Alpha virt. eigenvalues -- 2.21296 2.21723 2.22607 2.23053 2.24097 Alpha virt. eigenvalues -- 2.25075 2.26005 2.26868 2.27882 2.28131 Alpha virt. eigenvalues -- 2.29105 2.30679 2.31334 2.31768 2.33309 Alpha virt. eigenvalues -- 2.33897 2.34123 2.35300 2.36771 2.37100 Alpha virt. eigenvalues -- 2.37475 2.38573 2.40456 2.41857 2.42250 Alpha virt. eigenvalues -- 2.43474 2.45402 2.46392 2.48291 2.49617 Alpha virt. eigenvalues -- 2.50162 2.50464 2.52309 2.53796 2.54376 Alpha virt. eigenvalues -- 2.55180 2.57039 2.57398 2.58308 2.60160 Alpha virt. eigenvalues -- 2.61236 2.62012 2.63068 2.64322 2.64508 Alpha virt. eigenvalues -- 2.65919 2.66282 2.66520 2.67533 2.68489 Alpha virt. eigenvalues -- 2.68912 2.70476 2.70771 2.70965 2.72029 Alpha virt. eigenvalues -- 2.72408 2.73499 2.73756 2.74231 2.75090 Alpha virt. eigenvalues -- 2.76101 2.76265 2.76464 2.76951 2.77920 Alpha virt. eigenvalues -- 2.78467 2.78736 2.80111 2.80217 2.81345 Alpha virt. eigenvalues -- 2.82271 2.82789 2.83653 2.84295 2.84877 Alpha virt. eigenvalues -- 2.85035 2.85540 2.86046 2.86318 2.86961 Alpha virt. eigenvalues -- 2.87797 2.88527 2.89477 2.90145 2.91005 Alpha virt. eigenvalues -- 2.91465 2.92044 2.92459 2.93063 2.93436 Alpha virt. eigenvalues -- 2.95274 2.95655 2.96286 2.96479 2.97497 Alpha virt. eigenvalues -- 2.98048 2.98319 2.98598 2.99636 3.00514 Alpha virt. eigenvalues -- 3.01006 3.01344 3.01866 3.02409 3.03108 Alpha virt. eigenvalues -- 3.03282 3.03639 3.03978 3.04859 3.05157 Alpha virt. eigenvalues -- 3.05877 3.06396 3.06853 3.06986 3.07628 Alpha virt. eigenvalues -- 3.08207 3.09380 3.09950 3.10315 3.10990 Alpha virt. eigenvalues -- 3.12255 3.12413 3.13312 3.13523 3.13869 Alpha virt. eigenvalues -- 3.14461 3.15291 3.15907 3.16191 3.16687 Alpha virt. eigenvalues -- 3.17366 3.17563 3.18233 3.19647 3.20334 Alpha virt. eigenvalues -- 3.20510 3.21253 3.21398 3.22733 3.22818 Alpha virt. eigenvalues -- 3.23563 3.24436 3.24835 3.25281 3.26528 Alpha virt. eigenvalues -- 3.26966 3.27477 3.27662 3.28329 3.28796 Alpha virt. eigenvalues -- 3.29135 3.29678 3.30182 3.31199 3.31243 Alpha virt. eigenvalues -- 3.32487 3.33771 3.34093 3.34620 3.35226 Alpha virt. eigenvalues -- 3.35882 3.36304 3.37063 3.37511 3.38253 Alpha virt. eigenvalues -- 3.38697 3.39318 3.40125 3.40932 3.41560 Alpha virt. eigenvalues -- 3.42560 3.42969 3.44123 3.44729 3.44821 Alpha virt. eigenvalues -- 3.45120 3.45445 3.45876 3.46227 3.47393 Alpha virt. eigenvalues -- 3.48381 3.49082 3.49664 3.50270 3.50487 Alpha virt. eigenvalues -- 3.50889 3.51368 3.52119 3.52536 3.52971 Alpha virt. eigenvalues -- 3.53964 3.54757 3.55104 3.56309 3.56829 Alpha virt. eigenvalues -- 3.58400 3.58573 3.59395 3.59642 3.60584 Alpha virt. eigenvalues -- 3.61396 3.61990 3.62704 3.63472 3.64644 Alpha virt. eigenvalues -- 3.65076 3.66018 3.67195 3.67551 3.67987 Alpha virt. eigenvalues -- 3.68954 3.69129 3.70845 3.70957 3.71802 Alpha virt. eigenvalues -- 3.72044 3.73142 3.73610 3.74449 3.75907 Alpha virt. eigenvalues -- 3.75998 3.76829 3.77422 3.77633 3.78325 Alpha virt. eigenvalues -- 3.79319 3.79813 3.80181 3.80688 3.81378 Alpha virt. eigenvalues -- 3.81752 3.82356 3.83030 3.84330 3.85403 Alpha virt. eigenvalues -- 3.85706 3.86184 3.86320 3.87056 3.87125 Alpha virt. eigenvalues -- 3.87956 3.88562 3.88718 3.89707 3.90483 Alpha virt. eigenvalues -- 3.91250 3.91452 3.91905 3.92901 3.94339 Alpha virt. eigenvalues -- 3.95076 3.96226 3.96818 3.97489 3.97663 Alpha virt. eigenvalues -- 3.98349 3.99140 3.99979 4.00936 4.02028 Alpha virt. eigenvalues -- 4.02729 4.03076 4.04608 4.05091 4.05238 Alpha virt. eigenvalues -- 4.06449 4.07231 4.07632 4.08938 4.09351 Alpha virt. eigenvalues -- 4.09455 4.10113 4.10864 4.11825 4.12224 Alpha virt. eigenvalues -- 4.12824 4.13630 4.14250 4.15181 4.15976 Alpha virt. eigenvalues -- 4.16888 4.17972 4.18747 4.19582 4.19846 Alpha virt. eigenvalues -- 4.20550 4.20777 4.21366 4.22169 4.22929 Alpha virt. eigenvalues -- 4.23057 4.23918 4.24533 4.24846 4.25584 Alpha virt. eigenvalues -- 4.25720 4.27228 4.27681 4.28282 4.28569 Alpha virt. eigenvalues -- 4.29285 4.30026 4.30653 4.32106 4.32914 Alpha virt. eigenvalues -- 4.33570 4.33941 4.34387 4.35729 4.37427 Alpha virt. eigenvalues -- 4.38236 4.38355 4.38855 4.40177 4.41971 Alpha virt. eigenvalues -- 4.43753 4.44120 4.44651 4.45419 4.47357 Alpha virt. eigenvalues -- 4.48091 4.48753 4.49318 4.50558 4.52071 Alpha virt. eigenvalues -- 4.52236 4.52549 4.53104 4.53539 4.54978 Alpha virt. eigenvalues -- 4.56148 4.57985 4.59527 4.60796 4.61041 Alpha virt. eigenvalues -- 4.61548 4.63726 4.65039 4.65467 4.66312 Alpha virt. eigenvalues -- 4.67913 4.68629 4.68842 4.70122 4.70690 Alpha virt. eigenvalues -- 4.70822 4.71525 4.72495 4.72839 4.73683 Alpha virt. eigenvalues -- 4.74618 4.75941 4.76612 4.77452 4.80068 Alpha virt. eigenvalues -- 4.80688 4.81065 4.81541 4.83134 4.85284 Alpha virt. eigenvalues -- 4.87123 4.89148 4.89908 4.90181 4.90730 Alpha virt. eigenvalues -- 4.91917 4.93455 4.94019 4.95635 4.95875 Alpha virt. eigenvalues -- 4.96628 4.97097 4.98748 4.99687 5.00115 Alpha virt. eigenvalues -- 5.02164 5.02258 5.03490 5.04365 5.05748 Alpha virt. eigenvalues -- 5.07720 5.09941 5.11464 5.11668 5.13195 Alpha virt. eigenvalues -- 5.14219 5.14741 5.16698 5.17267 5.18469 Alpha virt. eigenvalues -- 5.19132 5.19665 5.21745 5.23207 5.24859 Alpha virt. eigenvalues -- 5.25746 5.26369 5.26595 5.29475 5.29747 Alpha virt. eigenvalues -- 5.30248 5.31601 5.32006 5.32808 5.34201 Alpha virt. eigenvalues -- 5.35382 5.36422 5.37479 5.38801 5.40298 Alpha virt. eigenvalues -- 5.42250 5.42779 5.44447 5.45486 5.48036 Alpha virt. eigenvalues -- 5.50641 5.51873 5.52298 5.53379 5.54548 Alpha virt. eigenvalues -- 5.54810 5.55738 5.57784 5.58865 5.60406 Alpha virt. eigenvalues -- 5.61278 5.63994 5.64562 5.66352 5.68603 Alpha virt. eigenvalues -- 5.69499 5.70875 5.73261 5.75307 5.76548 Alpha virt. eigenvalues -- 5.79423 5.81876 5.84503 5.87343 5.89221 Alpha virt. eigenvalues -- 5.93425 5.95143 5.99123 6.00809 6.05902 Alpha virt. eigenvalues -- 6.06623 6.09560 6.10281 6.20363 6.21150 Alpha virt. eigenvalues -- 6.25458 6.31618 6.32495 6.42057 6.43322 Alpha virt. eigenvalues -- 6.49551 6.58344 6.66431 6.68271 6.78642 Alpha virt. eigenvalues -- 6.81787 6.84409 6.85993 6.90181 6.90581 Alpha virt. eigenvalues -- 6.91323 6.92778 7.15532 7.16997 7.25923 Alpha virt. eigenvalues -- 7.28432 7.41341 7.47074 7.48901 7.57414 Alpha virt. eigenvalues -- 8.13103 8.13263 8.16953 8.19601 8.27256 Alpha virt. eigenvalues -- 10.78286 10.82064 10.96859 22.65974 22.80028 Alpha virt. eigenvalues -- 23.01445 23.06108 23.11690 23.13812 23.14802 Alpha virt. eigenvalues -- 23.20223 23.22359 23.25749 23.27846 23.32110 Alpha virt. eigenvalues -- 23.35460 23.41178 23.49099 23.55487 24.02306 Alpha virt. eigenvalues -- 24.05876 24.81950 44.24431 44.31276 44.42373 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.335897 0.017142 0.266068 -0.275091 0.144891 0.300914 2 C 0.017142 6.452993 -0.468661 0.349165 -0.297354 0.159151 3 C 0.266068 -0.468661 5.912132 -0.029403 0.305731 -0.283472 4 C -0.275091 0.349165 -0.029403 5.503907 0.119232 0.172056 5 C 0.144891 -0.297354 0.305731 0.119232 5.265946 0.276923 6 C 0.300914 0.159151 -0.283472 0.172056 0.276923 5.161940 7 C -0.062263 0.257986 -0.065389 0.006241 -0.004052 0.005748 8 O 0.034837 -0.132141 0.007016 -0.000563 0.000499 0.001438 9 C -0.009959 0.027749 0.001012 0.000261 -0.000196 -0.000052 10 C 0.004318 -0.032424 0.004461 -0.000818 0.000477 -0.000726 11 C 0.038855 -0.034737 -0.058989 0.003096 -0.001777 0.002791 12 C -0.011538 -0.004513 -0.012423 0.000086 0.000918 -0.001250 13 O 0.004974 -0.165035 0.374932 -0.078694 0.012086 -0.001916 14 H 0.438101 -0.067092 0.017564 -0.007556 0.013548 -0.036340 15 H -0.013742 0.045867 -0.114203 0.455411 -0.079049 0.025201 16 H 0.009571 -0.004603 0.012090 -0.037544 0.427279 -0.037863 17 H -0.000208 0.000555 -0.000002 -0.000013 0.000003 -0.000002 18 H 0.002010 -0.001249 0.001823 -0.000084 -0.000047 0.000484 19 H -0.002232 0.008034 -0.000356 0.000045 -0.000043 -0.000307 20 H -0.000861 0.010417 -0.000852 0.000099 -0.000010 0.000026 21 H -0.044489 0.012327 -0.004910 0.012208 -0.039973 0.434336 22 H 0.000944 -0.003180 0.000382 -0.000020 0.000006 0.000026 23 H -0.002733 0.013752 -0.008733 0.005449 -0.001068 0.000979 24 C 0.002280 -0.036710 0.026852 -0.003379 0.001220 -0.000815 25 C -0.000120 0.001483 -0.001917 0.000199 -0.000068 0.000063 26 C -0.000083 -0.000588 0.002059 0.000311 -0.000027 0.000004 27 C 0.000051 -0.001000 0.000459 -0.000360 0.000083 -0.000022 28 H -0.000111 -0.000203 0.000194 0.001615 -0.000203 0.000046 29 C 0.000015 -0.000194 -0.000046 -0.000053 0.000005 -0.000002 30 H 0.000008 -0.000190 0.000144 0.000009 -0.000001 0.000000 31 C -0.000005 0.000088 0.000038 0.000037 -0.000005 0.000001 32 H 0.000000 -0.000004 0.000001 -0.000004 0.000001 -0.000000 33 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 34 H 0.001281 0.008321 -0.027527 -0.014150 0.004410 -0.000912 35 Cl -0.000532 0.001038 -0.005692 -0.006384 -0.005915 0.000629 36 H 0.003968 -0.071565 0.002565 0.000490 -0.000437 0.000581 37 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 40 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.062263 0.034837 -0.009959 0.004318 0.038855 -0.011538 2 C 0.257986 -0.132141 0.027749 -0.032424 -0.034737 -0.004513 3 C -0.065389 0.007016 0.001012 0.004461 -0.058989 -0.012423 4 C 0.006241 -0.000563 0.000261 -0.000818 0.003096 0.000086 5 C -0.004052 0.000499 -0.000196 0.000477 -0.001777 0.000918 6 C 0.005748 0.001438 -0.000052 -0.000726 0.002791 -0.001250 7 C 4.791294 0.329416 -0.043679 -0.012829 0.278602 -0.046228 8 O 0.329416 8.044738 0.283348 -0.064320 -0.076793 0.014682 9 C -0.043679 0.283348 4.727573 0.281394 -0.070316 0.005824 10 C -0.012829 -0.064320 0.281394 4.994047 0.294313 -0.025951 11 C 0.278602 -0.076793 -0.070316 0.294313 5.114215 0.131667 12 C 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C -0.025271 -0.037626 -0.000023 -0.038437 -0.005886 0.005196 11 C -0.002729 0.444165 0.000005 0.019249 -0.033141 -0.032134 12 C -0.000523 -0.042379 -0.000001 0.000717 0.412082 0.121815 13 O 0.000007 -0.000918 0.000012 -0.000010 -0.016155 0.011718 14 H -0.003485 -0.000127 -0.003986 0.000828 -0.000098 0.000097 15 H 0.000000 -0.000000 0.000012 0.000000 0.000198 -0.001477 16 H -0.000000 -0.000000 -0.003887 0.000000 -0.000002 0.000016 17 H 0.002897 -0.004843 0.000000 -0.006729 0.000192 0.000051 18 H -0.013320 0.004373 -0.000011 0.007869 0.001091 -0.000686 19 H 0.609974 0.000544 0.000015 -0.052519 -0.000041 -0.000015 20 H 0.000544 0.571689 0.000000 -0.001152 0.002311 -0.003351 21 H 0.000015 0.000000 0.493715 -0.000001 0.000000 -0.000004 22 H -0.052519 -0.001152 -0.000001 0.623427 0.000032 -0.000190 23 H -0.000041 0.002311 0.000000 0.000032 0.479041 -0.016713 24 C -0.000015 -0.003351 -0.000004 -0.000190 -0.016713 5.456654 25 C -0.000005 0.000913 0.000000 0.000017 -0.009731 0.131586 26 C -0.000032 -0.004851 -0.000000 0.000159 0.011494 0.308903 27 C 0.000000 -0.000186 -0.000000 -0.000002 -0.000314 0.133809 28 H -0.000000 0.000014 0.000000 0.000000 0.002438 -0.050964 29 C -0.000002 0.000600 -0.000000 0.000034 -0.000963 0.037410 30 H -0.000024 0.001010 -0.000000 0.000224 0.000141 -0.017192 31 C -0.000000 -0.000049 0.000000 0.000001 0.000258 -0.139742 32 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000057 0.014520 33 H 0.000000 0.000033 -0.000000 -0.000001 0.000003 0.007535 34 H -0.000000 -0.000136 -0.000008 0.000001 -0.000220 0.000902 35 Cl 0.000000 0.000000 0.000002 -0.000000 -0.000804 0.023154 36 H -0.001340 -0.009932 0.000014 0.002246 0.000570 0.000081 37 O -0.000000 -0.000000 0.000000 0.000000 0.000001 -0.002029 38 C -0.000000 0.000001 0.000000 0.000000 0.000000 0.000715 39 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000077 40 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000361 41 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000160 25 26 27 28 29 30 1 C -0.000120 -0.000083 0.000051 -0.000111 0.000015 0.000008 2 C 0.001483 -0.000588 -0.001000 -0.000203 -0.000194 -0.000190 3 C -0.001917 0.002059 0.000459 0.000194 -0.000046 0.000144 4 C 0.000199 0.000311 -0.000360 0.001615 -0.000053 0.000009 5 C -0.000068 -0.000027 0.000083 -0.000203 0.000005 -0.000001 6 C 0.000063 0.000004 -0.000022 0.000046 -0.000002 0.000000 7 C -0.000786 -0.002771 0.000171 0.000172 -0.000212 -0.000978 8 O 0.000055 0.000008 -0.000000 0.000002 -0.000003 -0.000084 9 C -0.000009 -0.000247 -0.000002 0.000012 -0.000062 -0.000005 10 C 0.001733 -0.001670 0.000043 0.000122 0.000418 -0.000098 11 C 0.013332 -0.023518 -0.003686 0.001137 -0.002257 -0.000071 12 C -0.016757 -0.092075 -0.031836 -0.010482 0.015995 -0.003224 13 O 0.005651 -0.002360 0.000417 -0.000451 -0.000128 -0.000018 14 H -0.000001 0.000004 0.000000 0.000001 0.000000 0.000001 15 H 0.000519 0.000019 -0.000225 0.000151 -0.000008 0.000000 16 H -0.000002 0.000000 0.000000 -0.000002 0.000000 0.000000 17 H 0.000219 0.000259 -0.000009 0.000002 -0.000135 0.000097 18 H 0.000174 0.000516 -0.000048 0.000020 0.000048 0.000059 19 H -0.000005 -0.000032 0.000000 -0.000000 -0.000002 -0.000024 20 H 0.000913 -0.004851 -0.000186 0.000014 0.000600 0.001010 21 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000017 0.000159 -0.000002 0.000000 0.000034 0.000224 23 H -0.009731 0.011494 -0.000314 0.002438 -0.000963 0.000141 24 C 0.131586 0.308903 0.133809 -0.050964 0.037410 -0.017192 25 C 5.315043 0.030499 0.219013 0.431791 -0.106145 0.003038 26 C 0.030499 5.249337 -0.115437 0.011995 0.255762 0.403108 27 C 0.219013 -0.115437 5.279453 -0.043490 0.101514 0.001109 28 H 0.431791 0.011995 -0.043490 0.497716 -0.005349 -0.000173 29 C -0.106145 0.255762 0.101514 -0.005349 5.306649 -0.007938 30 H 0.003038 0.403108 0.001109 -0.000173 -0.007938 0.460715 31 C 0.114884 0.135929 0.217442 0.018144 0.185947 0.001119 32 H -0.035706 -0.006403 0.442572 -0.007581 0.016548 0.000052 33 H -0.000296 -0.022761 0.003643 0.000013 0.430793 -0.002638 34 H -0.001567 -0.000125 0.001428 -0.001318 0.000139 0.000027 35 Cl -0.043088 0.000236 0.027710 0.018099 0.001107 0.000007 36 H -0.000023 0.001216 -0.000021 0.000000 0.000042 0.000356 37 O 0.001496 0.013298 -0.049566 -0.000138 -0.081333 -0.000065 38 C -0.000243 -0.005746 0.001754 0.000024 -0.007486 -0.000071 39 H 0.000111 0.000501 -0.001096 0.000000 -0.000894 0.000002 40 H -0.000367 -0.002428 0.002534 -0.000002 0.004288 -0.000026 41 H -0.000096 -0.001492 0.001467 -0.000002 0.003658 -0.000001 31 32 33 34 35 36 1 C -0.000005 0.000000 0.000000 0.001281 -0.000532 0.003968 2 C 0.000088 -0.000004 0.000000 0.008321 0.001038 -0.071565 3 C 0.000038 0.000001 -0.000002 -0.027527 -0.005692 0.002565 4 C 0.000037 -0.000004 -0.000000 -0.014150 -0.006384 0.000490 5 C -0.000005 0.000001 0.000000 0.004410 -0.005915 -0.000437 6 C 0.000001 -0.000000 -0.000000 -0.000912 0.000629 0.000581 7 C -0.000021 -0.000000 0.000003 -0.004727 0.000946 0.382768 8 O -0.000000 -0.000000 0.000000 -0.000004 -0.000000 -0.024503 9 C -0.000002 0.000000 0.000001 -0.000019 0.000002 0.001841 10 C 0.000090 -0.000003 -0.000009 0.000010 0.000002 0.007941 11 C -0.000025 0.000011 0.000132 -0.000938 0.000328 -0.002098 12 C -0.002252 -0.000596 -0.000645 0.003762 -0.014566 -0.001393 13 O 0.000106 -0.000001 -0.000001 0.319083 -0.053536 0.008100 14 H -0.000000 0.000000 -0.000000 0.000041 -0.000002 0.001052 15 H 0.000017 -0.000004 -0.000000 -0.000362 0.041242 0.000082 16 H -0.000000 0.000000 0.000000 -0.000007 -0.000183 0.000001 17 H -0.000009 0.000000 0.000002 -0.000000 0.000000 -0.000410 18 H 0.000012 -0.000000 -0.000000 0.000004 -0.000001 0.000325 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.001340 20 H -0.000049 -0.000000 0.000033 -0.000136 0.000000 -0.009932 21 H 0.000000 -0.000000 -0.000000 -0.000008 0.000002 0.000014 22 H 0.000001 -0.000000 -0.000001 0.000001 -0.000000 0.002246 23 H 0.000258 -0.000057 0.000003 -0.000220 -0.000804 0.000570 24 C -0.139742 0.014520 0.007535 0.000902 0.023154 0.000081 25 C 0.114884 -0.035706 -0.000296 -0.001567 -0.043088 -0.000023 26 C 0.135929 -0.006403 -0.022761 -0.000125 0.000236 0.001216 27 C 0.217442 0.442572 0.003643 0.001428 0.027710 -0.000021 28 H 0.018144 -0.007581 0.000013 -0.001318 0.018099 0.000000 29 C 0.185947 0.016548 0.430793 0.000139 0.001107 0.000042 30 H 0.001119 0.000052 -0.002638 0.000027 0.000007 0.000356 31 C 4.931282 -0.071912 -0.037564 -0.000391 -0.005441 0.000011 32 H -0.071912 0.484284 -0.000007 0.000029 0.000939 0.000000 33 H -0.037564 -0.000007 0.469055 0.000001 0.000010 -0.000002 34 H -0.000391 0.000029 0.000001 0.393328 0.088064 0.000221 35 Cl -0.005441 0.000939 0.000010 0.088064 17.757227 0.000020 36 H 0.000011 0.000000 -0.000002 0.000221 0.000020 0.581140 37 O 0.405441 0.010454 -0.007625 0.000000 -0.000002 0.000000 38 C -0.055002 -0.000451 0.003492 -0.000000 -0.000008 0.000000 39 H 0.003121 -0.000213 -0.000493 -0.000000 0.000000 0.000000 40 H -0.008143 0.000158 0.001424 0.000000 0.000000 0.000000 41 H -0.007395 0.000125 0.001025 -0.000000 -0.000000 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 0.000000 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 8 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 9 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 C -0.000000 0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000000 -0.000000 -0.000000 0.000001 12 C 0.000071 0.000074 -0.000001 0.000007 -0.000005 13 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 0.000000 0.000000 17 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 -0.000000 -0.000000 0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.002029 0.000715 -0.000077 0.000361 0.000160 25 C 0.001496 -0.000243 0.000111 -0.000367 -0.000096 26 C 0.013298 -0.005746 0.000501 -0.002428 -0.001492 27 C -0.049566 0.001754 -0.001096 0.002534 0.001467 28 H -0.000138 0.000024 0.000000 -0.000002 -0.000002 29 C -0.081333 -0.007486 -0.000894 0.004288 0.003658 30 H -0.000065 -0.000071 0.000002 -0.000026 -0.000001 31 C 0.405441 -0.055002 0.003121 -0.008143 -0.007395 32 H 0.010454 -0.000451 -0.000213 0.000158 0.000125 33 H -0.007625 0.003492 -0.000493 0.001424 0.001025 34 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000002 -0.000008 0.000000 0.000000 -0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.808116 0.229804 -0.027120 -0.036239 -0.036023 38 C 0.229804 4.764356 0.404155 0.409093 0.409858 39 H -0.027120 0.404155 0.516527 -0.018751 -0.018469 40 H -0.036239 0.409093 -0.018751 0.538997 -0.031460 41 H -0.036023 0.409858 -0.018469 -0.031460 0.536814 Mulliken charges: 1 1 C -0.182158 2 C -0.044626 3 C 0.147055 4 C -0.175800 5 C -0.143034 6 C -0.179658 7 C 0.221544 8 O -0.373401 9 C 0.017956 10 C -0.180073 11 C 0.033271 12 C 0.079863 13 O -0.390237 14 H 0.148868 15 H 0.108017 16 H 0.148390 17 H 0.111598 18 H 0.103903 19 H 0.097944 20 H 0.083431 21 H 0.145104 22 H 0.094927 23 H 0.175516 24 C -0.000895 25 C -0.054890 26 C -0.143004 27 C -0.187372 28 H 0.136758 29 C -0.147761 30 H 0.161569 31 C 0.313989 32 H 0.153249 33 H 0.154881 34 H 0.231357 35 Cl -0.824609 36 H 0.116094 37 O -0.228535 38 C -0.154321 39 H 0.142698 40 H 0.140555 41 H 0.141836 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033289 2 C -0.044626 3 C 0.147055 4 C -0.067783 5 C 0.005356 6 C -0.034554 7 C 0.337637 8 O -0.373401 9 C 0.210827 10 C 0.035428 11 C 0.116702 12 C 0.255379 13 O -0.158880 24 C -0.000895 25 C 0.081868 26 C 0.018566 27 C -0.034123 29 C 0.007120 31 C 0.313989 35 Cl -0.824609 37 O -0.228535 38 C 0.270768 Electronic spatial extent (au): = 8810.6284 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.5343 Y= 17.0459 Z= 3.3663 Tot= 19.3580 Quadrupole moment (field-independent basis, Debye-Ang): XX= -90.1514 YY= -179.6490 ZZ= -136.6322 XY= -14.0882 XZ= 13.6408 YZ= -11.8255 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 45.3261 YY= -44.1714 ZZ= -1.1547 XY= -14.0882 XZ= 13.6408 YZ= -11.8255 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -372.0654 YYY= 430.9076 ZZZ= 28.4676 XYY= 40.4507 XXY= 88.6941 XXZ= 2.3730 XZZ= -28.2877 YZZ= 67.6174 YYZ= 51.8488 XYZ= 20.2285 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5927.6134 YYYY= -4095.7351 ZZZZ= -596.6573 XXXY= -170.4156 XXXZ= 417.4602 YYYX= -183.1583 YYYZ= -100.2739 ZZZX= -29.4072 ZZZY= 26.2627 XXYY= -1850.2313 XXZZ= -1404.3711 YYZZ= -670.4372 XXYZ= -26.4930 YYXZ= 14.9734 ZZXY= -7.6274 N-N= 1.899070848404D+03 E-N=-7.043563136505D+03 KE= 1.378344438387D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 593.226 32.665 367.361 28.787 -34.788 283.434 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53922 LenP2D= 109300. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006044 0.000021224 -0.000025158 2 6 -0.000006099 -0.000002431 -0.000013800 3 6 0.000007765 -0.000004427 0.000015046 4 6 0.000022846 0.000016770 0.000028416 5 6 0.000022530 0.000042110 0.000015828 6 6 0.000005632 0.000041251 -0.000011629 7 6 -0.000015598 -0.000007108 -0.000031626 8 8 -0.000110149 0.000064712 0.000004992 9 6 0.000072017 -0.000015602 -0.000034659 10 6 0.000021590 -0.000042607 0.000006876 11 6 -0.000007106 0.000005362 0.000006979 12 6 -0.000013443 -0.000004867 -0.000002337 13 8 0.000005884 -0.000041545 0.000027247 14 1 -0.000015021 0.000021758 -0.000045831 15 1 0.000034767 0.000012456 0.000048952 16 1 0.000032656 0.000054792 0.000027698 17 1 0.000059045 -0.000040683 0.000032249 18 1 0.000025397 -0.000050583 -0.000022519 19 1 0.000007319 -0.000113134 -0.000051552 20 1 -0.000001416 0.000010241 0.000026143 21 1 0.000008240 0.000060966 -0.000020635 22 1 0.000071973 -0.000050346 0.000091673 23 1 -0.000017650 -0.000012696 -0.000011060 24 6 -0.000016399 -0.000003358 -0.000008912 25 6 -0.000013015 -0.000011765 -0.000020625 26 6 -0.000008853 0.000011008 0.000002600 27 6 -0.000020782 -0.000010967 -0.000031614 28 1 -0.000021587 -0.000022719 -0.000035730 29 6 -0.000014998 0.000013543 0.000000026 30 1 -0.000011077 0.000017276 0.000018184 31 6 -0.000012824 0.000004387 -0.000017418 32 1 -0.000017600 -0.000017571 -0.000046060 33 1 -0.000007891 0.000025361 0.000011863 34 1 0.000018014 -0.000023704 0.000037966 35 17 0.000033556 -0.000038654 0.000075062 36 1 -0.000041136 -0.000027920 0.000000165 37 8 -0.000017308 0.000011088 -0.000026406 38 6 -0.000011919 0.000027869 -0.000009680 39 1 -0.000014647 0.000024611 -0.000014944 40 1 -0.000009986 0.000012756 0.000008833 41 1 -0.000016683 0.000043148 -0.000004605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113134 RMS 0.000031840 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 40 Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 6.69417 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.041216 -0.194224 0.305353 2 6 0 2.840194 -0.298542 -0.385713 3 6 0 2.214653 -1.550015 -0.474031 4 6 0 2.781159 -2.671899 0.127050 5 6 0 3.983989 -2.545443 0.811218 6 6 0 4.617265 -1.310376 0.904046 7 6 0 2.172973 0.874586 -1.056473 8 8 0 3.007214 2.029029 -1.052910 9 6 0 2.471140 3.060157 -0.214997 10 6 0 1.369842 2.404984 0.607280 11 6 0 0.834597 1.352591 -0.395325 12 6 0 0.044119 0.336651 0.298029 13 8 0 1.031889 -1.581046 -1.134859 14 1 0 4.523703 0.770465 0.365372 15 1 0 2.272443 -3.622911 0.056025 16 1 0 4.425232 -3.418109 1.273985 17 1 0 0.596049 3.101490 0.919311 18 1 0 1.778329 1.913095 1.489456 19 1 0 3.272854 3.462969 0.403101 20 1 0 0.255305 1.862995 -1.160213 21 1 0 5.552654 -1.216236 1.437891 22 1 0 2.069960 3.860695 -0.841599 23 1 0 0.590513 -0.275729 1.004335 24 6 0 -1.323883 0.156733 0.262981 25 6 0 -1.901722 -0.841087 1.107325 26 6 0 -2.192684 0.903172 -0.584149 27 6 0 -3.243751 -1.065777 1.114123 28 1 0 -1.249770 -1.426917 1.738321 29 6 0 -3.539053 0.677145 -0.590356 30 1 0 -1.786254 1.660155 -1.237019 31 6 0 -4.082293 -0.313054 0.262351 32 1 0 -3.691861 -1.818324 1.745478 33 1 0 -4.178747 1.249791 -1.241509 34 1 0 0.512127 -2.415601 -0.940627 35 17 0 -0.674553 -3.933076 -0.512941 36 1 0 1.953011 0.612331 -2.092252 37 8 0 -5.367747 -0.604039 0.323506 38 6 0 -6.312675 0.087333 -0.515132 39 1 0 -7.277109 -0.342977 -0.271966 40 1 0 -6.310016 1.151983 -0.289864 41 1 0 -6.080311 -0.082969 -1.564603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389572 0.000000 3 C 2.404566 1.401887 0.000000 4 C 2.785392 2.428834 1.393144 0.000000 5 C 2.405702 2.790964 2.402767 1.389560 0.000000 6 C 1.391424 2.417699 2.780120 2.414282 1.391060 7 C 2.547010 1.507094 2.493926 3.787898 4.297051 8 O 2.803015 2.427063 3.711174 4.852024 5.035361 9 C 3.650602 3.383223 4.624561 5.750615 5.896149 10 C 3.739423 3.233731 4.186282 5.291236 5.601971 11 C 3.628498 2.597836 3.214945 4.500944 5.154521 12 C 4.032204 2.947712 2.977718 4.070871 4.908401 13 O 3.612968 2.340086 1.355208 2.417089 3.664992 14 H 1.080288 2.130988 3.379487 3.865634 3.388999 15 H 3.866085 3.401309 2.140373 1.080861 2.158853 16 H 3.388089 3.872808 3.381123 2.138987 1.081848 17 H 4.807063 4.277790 5.118377 6.223697 6.586173 18 H 3.311126 3.087905 4.004846 4.887125 5.020309 19 H 3.738315 3.867608 5.197996 6.160729 6.064098 20 H 4.551171 3.457418 3.994812 5.348107 6.101143 21 H 2.147463 3.394870 3.861231 3.393884 2.149470 22 H 4.652281 4.254450 5.425111 6.642204 6.887229 23 H 3.521729 2.644583 2.539135 3.363063 4.087123 24 C 5.376733 4.238823 3.997176 4.987084 5.981290 25 C 6.031592 5.000928 4.466297 5.122713 6.134664 26 C 6.391949 5.178161 5.045283 6.166527 7.210498 27 C 7.381360 6.312888 5.705340 6.312962 7.383860 28 H 5.618493 4.744740 4.112406 4.516034 5.431653 29 C 7.682581 6.456673 6.170811 7.188591 8.303351 30 H 6.306905 5.095609 5.186001 6.441168 7.428192 31 C 8.124492 6.952771 6.459401 7.258748 8.387474 32 H 8.031945 7.037006 6.315467 6.726655 7.766609 33 H 8.487977 7.238456 7.021645 8.105115 9.232970 34 H 4.352178 3.195272 1.966100 2.520739 3.890970 35 Cl 6.073475 5.057615 3.745398 3.733912 5.037949 36 H 3.280189 2.128158 2.713454 4.049357 4.746214 37 O 9.417901 8.244187 7.682690 8.409477 9.563570 38 C 10.390165 9.161913 8.683198 9.524892 10.710369 39 H 11.334015 10.118039 9.570335 10.332078 11.525470 40 H 10.455361 9.264964 8.944535 9.871442 10.993175 41 H 10.293417 9.000648 8.493998 9.385622 10.630072 6 7 8 9 10 6 C 0.000000 7 C 3.819981 0.000000 8 O 4.192084 1.424328 0.000000 9 C 4.995965 2.360869 1.432723 0.000000 10 C 4.943452 2.399002 2.361897 1.522579 0.000000 11 C 4.805032 1.567436 2.368597 2.372040 1.548946 12 C 4.898328 2.579936 3.670029 3.683899 2.476122 13 O 4.133439 2.708938 4.115977 4.945539 4.363221 14 H 2.151470 2.749258 2.428013 3.129302 3.560479 15 H 3.400757 4.634115 5.806380 6.691511 6.119974 16 H 2.148551 5.378748 6.090692 6.928453 6.609713 17 H 5.969503 3.368904 3.294471 2.191878 1.086849 18 H 4.335093 2.777769 2.826168 2.168155 1.089518 19 H 4.984296 3.168568 2.060756 1.089518 2.186887 20 H 5.775651 2.159899 2.759000 2.690084 2.158698 21 H 1.081113 4.692083 4.818206 5.524066 5.594557 22 H 6.022957 2.995602 2.068356 1.092903 2.169910 23 H 4.158760 2.841537 3.922322 4.018913 2.819792 24 C 6.153098 3.805821 4.898516 4.802138 3.525526 25 C 6.539018 4.922265 6.082913 6.007508 4.635747 26 C 7.313681 4.391226 5.340995 5.151709 4.045558 27 C 7.867626 6.149585 7.304001 7.172857 5.795543 28 H 5.927200 4.982265 6.152759 6.147719 4.777561 29 C 8.526957 5.734412 6.700384 6.476268 5.340132 30 H 7.376535 4.040445 4.811164 4.596731 3.730570 31 C 8.780019 6.502164 7.581317 7.386060 6.101843 32 H 8.367054 7.035550 8.216490 8.100964 6.689743 33 H 9.408915 6.365482 7.230547 6.967937 5.961487 34 H 4.634274 3.687433 5.098314 5.860733 5.135146 35 Cl 6.073693 5.614040 7.028063 7.673947 6.753181 36 H 4.446667 1.090871 2.049051 3.128001 3.292592 37 O 10.026784 7.807248 8.886368 8.669744 7.384433 38 C 11.109961 8.539264 9.535183 9.278101 8.102616 39 H 11.991455 9.560437 10.583174 10.325353 9.115598 40 H 11.264729 8.522074 9.389474 8.986403 7.832950 41 H 11.047121 8.324170 9.343740 9.210211 8.149342 11 12 13 14 15 11 C 0.000000 12 C 1.462097 0.000000 13 O 3.031841 2.589676 0.000000 14 H 3.811435 4.501045 4.469123 0.000000 15 H 5.198725 4.549959 2.669530 4.946273 0.000000 16 H 6.199906 5.851911 4.548857 4.287123 2.481909 17 H 2.200868 2.887033 5.131834 4.600760 6.983776 18 H 2.181099 2.629099 4.433196 3.179033 5.739881 19 H 3.322090 4.495513 5.729689 2.969112 7.164564 20 H 1.086805 2.121508 3.530601 4.662644 5.970196 21 H 5.676233 5.835641 5.214350 2.481133 4.296676 22 H 2.831231 4.221572 5.547625 4.126398 7.539966 23 H 2.161030 1.082786 2.544567 4.119803 3.864170 24 C 2.553914 1.380228 3.243994 5.880597 5.221312 25 C 3.815445 2.414192 3.765767 6.665860 5.125176 26 C 3.066278 2.470318 4.107614 6.784472 6.390040 27 C 4.975928 3.666457 4.858449 8.016593 6.171459 28 H 4.077094 2.618924 3.672178 6.328228 4.478671 29 C 4.429794 3.707328 5.127321 8.119739 7.258221 30 H 2.769820 2.730989 4.296249 6.570751 6.786440 31 C 5.232849 4.177399 5.451134 8.674549 7.168012 32 H 5.926766 4.549348 5.537731 8.723647 6.456292 33 H 5.085293 4.586567 5.930914 8.862531 8.188081 34 H 3.821075 3.054208 1.002178 5.286719 2.355764 35 Cl 5.498149 4.405080 2.971661 7.065168 3.017401 36 H 2.162960 3.071369 2.564365 3.559969 4.759664 37 O 6.543255 5.493072 6.636017 9.986581 8.219345 38 C 7.259388 6.413440 7.557127 10.893532 9.369972 39 H 8.287939 7.374765 8.444930 11.870346 10.102449 40 H 7.148207 6.433150 7.879533 10.860220 9.827403 41 H 7.158491 6.415147 7.280955 10.811950 9.215537 16 17 18 19 20 16 H 0.000000 17 H 7.569254 0.000000 18 H 5.956027 1.770631 0.000000 19 H 7.031049 2.749986 2.411614 0.000000 20 H 7.155673 2.444258 3.056609 3.756258 0.000000 21 H 2.479151 6.593908 4.903153 5.306905 6.655353 22 H 7.937505 2.418596 3.051559 1.776069 2.717590 23 H 4.965111 3.378294 2.537163 4.640506 3.061335 24 C 6.844994 3.576102 3.769982 5.663994 2.725921 25 C 6.833679 4.670988 4.612409 6.767353 4.136007 26 C 8.119294 3.856168 4.592246 6.115499 2.691795 27 C 8.023236 5.669933 5.851140 7.967512 5.098402 28 H 6.032089 4.958256 4.515196 6.793227 4.635760 29 C 9.147497 5.025496 5.841895 7.426294 4.015984 30 H 8.406930 3.521729 4.494874 5.615577 2.053048 31 C 9.112779 5.829030 6.388146 8.268999 5.057038 32 H 8.286665 6.578245 6.626614 8.843149 6.129867 33 H 10.106703 5.558472 6.586721 7.945392 4.476990 34 H 4.606725 5.822775 5.123102 6.632104 4.291918 35 Cl 5.428268 7.290466 6.648604 8.433424 5.905763 36 H 5.804125 4.136033 3.814595 4.011846 2.305442 37 O 10.233515 7.046474 7.665624 9.550229 6.317150 38 C 11.436420 7.672890 8.533236 10.203942 6.834286 39 H 12.197999 8.675835 9.497021 11.235776 7.898896 40 H 11.771870 7.277117 8.316646 9.881916 6.660818 41 H 11.381879 7.802845 8.664281 10.194471 6.640055 21 22 23 24 25 21 H 0.000000 22 H 6.565095 0.000000 23 H 5.069060 4.765106 0.000000 24 C 7.110009 5.143696 2.097985 0.000000 25 C 7.471127 6.455952 2.557630 1.429146 0.000000 26 C 8.280749 5.194551 3.414568 1.424646 2.447076 27 C 8.803648 7.505365 3.916352 2.429993 1.360726 28 H 6.812314 6.755401 2.291421 2.165657 1.079998 29 C 9.505673 6.454389 4.528170 2.430224 2.804995 30 H 8.323962 4.457479 3.797412 2.173492 3.430086 31 C 9.748325 7.515923 4.731496 2.798129 2.397434 32 H 9.269206 8.493692 4.611683 3.421398 2.137014 33 H 10.390411 6.784031 5.487884 3.407126 3.882477 34 H 5.701117 6.467499 2.892762 3.381791 3.535515 35 Cl 7.068598 8.269416 4.156767 4.213101 3.700216 36 H 5.363115 3.482769 3.497699 4.061124 5.216194 37 O 10.994171 8.752760 6.006012 4.115249 3.561445 38 C 12.095438 9.198554 7.077754 5.049586 4.790703 39 H 12.972625 10.264650 7.970755 5.998064 5.571834 40 H 12.219515 8.824145 7.164539 5.114458 5.035625 41 H 12.067524 9.083069 7.150978 5.101091 5.017424 26 27 28 29 30 26 C 0.000000 27 C 2.804574 0.000000 28 H 3.422319 2.120379 0.000000 29 C 1.365223 2.455653 3.884666 0.000000 30 H 1.079096 3.883668 4.320935 2.111110 0.000000 31 C 2.401331 1.412537 3.382657 1.415172 3.378381 32 H 3.883457 1.079694 2.473269 3.421526 4.962504 33 H 2.120545 3.432940 4.962162 1.077558 2.427435 34 H 4.296200 4.488947 3.355375 5.108799 4.688517 35 Cl 5.069427 4.179656 3.417585 5.428213 5.748427 36 H 4.421057 6.332711 5.393480 5.694089 3.976363 37 O 3.629951 2.312928 4.431316 2.412612 4.515407 38 C 4.200557 3.660932 5.744911 2.836638 4.845965 39 H 5.244208 4.325697 6.445540 3.887812 5.923964 40 H 4.135328 4.036288 6.030784 2.827367 4.649706 41 H 4.128851 4.023376 6.004134 2.825761 4.645936 31 32 33 34 35 31 C 0.000000 32 H 2.148940 0.000000 33 H 2.171032 4.309580 0.000000 34 H 5.193896 5.024481 5.960698 0.000000 35 Cl 5.031733 4.321664 6.298595 1.973285 0.000000 36 H 6.544110 7.245746 6.223228 3.545526 5.482612 37 O 1.319395 2.510994 2.701791 6.281139 5.814482 38 C 2.395703 3.951019 2.536253 7.281733 6.924746 39 H 3.239327 4.370438 3.616182 8.087958 7.519350 40 H 2.722871 4.451975 2.336130 7.726111 7.593816 41 H 2.717126 4.435402 2.344480 7.020737 6.719489 36 37 38 39 40 36 H 0.000000 37 O 7.804418 0.000000 38 C 8.431162 1.440207 0.000000 39 H 9.456276 2.017028 1.083711 0.000000 40 H 8.474517 2.085115 1.088224 1.780588 0.000000 41 H 8.080601 2.084278 1.088295 1.780685 1.789645 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3882111 0.1581983 0.1209980 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1898.9951347932 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1898.9037328424 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53920 LenP2D= 109297. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.94D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000347 -0.000981 -0.000678 Rot= 1.000000 0.000855 0.000016 -0.000116 Ang= 0.10 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26856192. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 2986. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2606 2270. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 2986. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 2679 888. Error on total polarization charges = 0.01955 SCF Done: E(RB3LYP) = -1383.68755008 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.59515650D+02 **** Warning!!: The smallest alpha delta epsilon is 0.95699647D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41702 -19.20856 -19.14898 -19.14132 -10.29510 Alpha occ. eigenvalues -- -10.25701 -10.24717 -10.24215 -10.23712 -10.22782 Alpha occ. eigenvalues -- -10.22672 -10.22193 -10.22086 -10.21373 -10.21129 Alpha occ. eigenvalues -- -10.20519 -10.19568 -10.18258 -10.17864 -10.17791 Alpha occ. eigenvalues -- -10.17320 -10.17145 -9.34979 -7.10611 -7.10540 Alpha occ. eigenvalues -- -7.10535 -1.12120 -1.05816 -1.05295 -0.90612 Alpha occ. eigenvalues -- -0.86217 -0.85170 -0.80386 -0.79782 -0.78679 Alpha occ. eigenvalues -- -0.75476 -0.74421 -0.73062 -0.70900 -0.69083 Alpha occ. eigenvalues -- -0.65797 -0.63832 -0.62945 -0.61189 -0.60714 Alpha occ. eigenvalues -- -0.57834 -0.57104 -0.54662 -0.54577 -0.52857 Alpha occ. eigenvalues -- -0.51342 -0.50450 -0.49810 -0.48835 -0.47879 Alpha occ. eigenvalues -- -0.47728 -0.46755 -0.45339 -0.44499 -0.44336 Alpha occ. eigenvalues -- -0.43513 -0.43211 -0.42715 -0.42094 -0.41507 Alpha occ. eigenvalues -- -0.40243 -0.39564 -0.38815 -0.37812 -0.37384 Alpha occ. eigenvalues -- -0.36841 -0.36217 -0.35782 -0.34676 -0.34241 Alpha occ. eigenvalues -- -0.33972 -0.30268 -0.28301 -0.27545 -0.25923 Alpha occ. eigenvalues -- -0.25548 -0.24999 -0.24914 -0.23143 Alpha virt. eigenvalues -- -0.13573 -0.04373 -0.01907 -0.00780 -0.00341 Alpha virt. eigenvalues -- 0.03232 0.04143 0.04515 0.05018 0.05629 Alpha virt. eigenvalues -- 0.06545 0.07314 0.07592 0.08529 0.08631 Alpha virt. eigenvalues -- 0.09228 0.09611 0.09824 0.10451 0.10969 Alpha virt. eigenvalues -- 0.11273 0.11638 0.12194 0.12323 0.13013 Alpha virt. eigenvalues -- 0.13362 0.14158 0.14359 0.14891 0.15474 Alpha virt. eigenvalues -- 0.16511 0.16726 0.17261 0.17854 0.18347 Alpha virt. eigenvalues -- 0.18818 0.19562 0.19875 0.20103 0.20359 Alpha virt. eigenvalues -- 0.21128 0.21343 0.21444 0.21955 0.22765 Alpha virt. eigenvalues -- 0.22904 0.23277 0.23652 0.24442 0.24730 Alpha virt. eigenvalues -- 0.25005 0.25653 0.25999 0.27021 0.27173 Alpha virt. eigenvalues -- 0.27677 0.28014 0.28401 0.29156 0.29476 Alpha virt. eigenvalues -- 0.30436 0.30496 0.31040 0.32061 0.32352 Alpha virt. eigenvalues -- 0.32537 0.33445 0.33496 0.33783 0.34138 Alpha virt. eigenvalues -- 0.34813 0.35071 0.35261 0.35451 0.36177 Alpha virt. eigenvalues -- 0.36555 0.36962 0.37361 0.37747 0.38264 Alpha virt. eigenvalues -- 0.38553 0.38805 0.39341 0.39587 0.39754 Alpha virt. eigenvalues -- 0.40270 0.40516 0.40887 0.41157 0.41563 Alpha virt. eigenvalues -- 0.42253 0.42473 0.42897 0.42947 0.43406 Alpha virt. eigenvalues -- 0.43941 0.44213 0.44545 0.44841 0.45198 Alpha virt. eigenvalues -- 0.45575 0.45970 0.46389 0.46608 0.47202 Alpha virt. eigenvalues -- 0.47431 0.47640 0.48073 0.48357 0.49099 Alpha virt. eigenvalues -- 0.49204 0.49544 0.50158 0.50341 0.51107 Alpha virt. eigenvalues -- 0.51575 0.52000 0.52619 0.53426 0.53914 Alpha virt. eigenvalues -- 0.54132 0.55255 0.55605 0.57170 0.58031 Alpha virt. eigenvalues -- 0.58190 0.58736 0.59680 0.59844 0.60340 Alpha virt. eigenvalues -- 0.60652 0.61267 0.61657 0.62130 0.62350 Alpha virt. eigenvalues -- 0.63322 0.64040 0.64685 0.64984 0.66020 Alpha virt. eigenvalues -- 0.66494 0.66941 0.67206 0.67717 0.68007 Alpha virt. eigenvalues -- 0.68140 0.68813 0.69410 0.70762 0.71229 Alpha virt. eigenvalues -- 0.71923 0.72128 0.72830 0.73516 0.74338 Alpha virt. eigenvalues -- 0.74446 0.75174 0.76001 0.76386 0.76987 Alpha virt. eigenvalues -- 0.77536 0.78359 0.78885 0.79095 0.79890 Alpha virt. eigenvalues -- 0.80166 0.81149 0.81535 0.82155 0.83128 Alpha virt. eigenvalues -- 0.83518 0.84430 0.85045 0.85760 0.86498 Alpha virt. eigenvalues -- 0.86956 0.87825 0.88179 0.89228 0.89736 Alpha virt. eigenvalues -- 0.90441 0.90993 0.91645 0.92017 0.92428 Alpha virt. eigenvalues -- 0.92947 0.93578 0.94601 0.94636 0.95069 Alpha virt. eigenvalues -- 0.95419 0.96078 0.96497 0.97199 0.97673 Alpha virt. eigenvalues -- 0.98003 0.98889 0.99397 0.99737 1.00280 Alpha virt. eigenvalues -- 1.00502 1.01423 1.02058 1.02297 1.03600 Alpha virt. eigenvalues -- 1.04221 1.04570 1.04725 1.05122 1.06492 Alpha virt. eigenvalues -- 1.06898 1.07461 1.07893 1.08409 1.08749 Alpha virt. eigenvalues -- 1.09415 1.10637 1.11006 1.11986 1.13030 Alpha virt. eigenvalues -- 1.13475 1.14166 1.15431 1.15497 1.16697 Alpha virt. eigenvalues -- 1.17054 1.17509 1.18166 1.18707 1.19208 Alpha virt. eigenvalues -- 1.19457 1.20003 1.21033 1.21428 1.21908 Alpha virt. eigenvalues -- 1.22168 1.23644 1.24054 1.24621 1.25290 Alpha virt. eigenvalues -- 1.25638 1.26891 1.27086 1.27911 1.29379 Alpha virt. eigenvalues -- 1.29756 1.30116 1.30457 1.31381 1.31859 Alpha virt. eigenvalues -- 1.32145 1.32806 1.33107 1.34125 1.34277 Alpha virt. eigenvalues -- 1.35089 1.35506 1.35577 1.36502 1.36842 Alpha virt. eigenvalues -- 1.37686 1.38131 1.38810 1.38950 1.39349 Alpha virt. eigenvalues -- 1.40017 1.40182 1.41289 1.42060 1.43167 Alpha virt. eigenvalues -- 1.43565 1.43995 1.44282 1.45277 1.45392 Alpha virt. eigenvalues -- 1.45898 1.47438 1.47533 1.48027 1.49290 Alpha virt. eigenvalues -- 1.49587 1.50330 1.50573 1.51564 1.52193 Alpha virt. eigenvalues -- 1.52597 1.52987 1.53095 1.54158 1.54977 Alpha virt. eigenvalues -- 1.55400 1.56598 1.57446 1.57616 1.58247 Alpha virt. eigenvalues -- 1.59345 1.59555 1.59792 1.61697 1.62444 Alpha virt. eigenvalues -- 1.63485 1.64233 1.64406 1.65050 1.65635 Alpha virt. eigenvalues -- 1.66477 1.67179 1.67710 1.68094 1.69263 Alpha virt. eigenvalues -- 1.70249 1.72358 1.72993 1.73371 1.73721 Alpha virt. eigenvalues -- 1.74553 1.76080 1.76891 1.77947 1.78991 Alpha virt. eigenvalues -- 1.80164 1.81105 1.81513 1.82341 1.83424 Alpha virt. eigenvalues -- 1.83821 1.84390 1.85187 1.85597 1.86718 Alpha virt. eigenvalues -- 1.87259 1.87998 1.88647 1.89881 1.90369 Alpha virt. eigenvalues -- 1.90518 1.91369 1.92911 1.93632 1.94296 Alpha virt. eigenvalues -- 1.96254 1.96868 1.97461 1.98207 1.99558 Alpha virt. eigenvalues -- 2.00307 2.00507 2.01963 2.03310 2.03542 Alpha virt. eigenvalues -- 2.04238 2.05007 2.06434 2.07334 2.08872 Alpha virt. eigenvalues -- 2.09515 2.10889 2.11407 2.11849 2.13107 Alpha virt. eigenvalues -- 2.14064 2.15001 2.15722 2.16447 2.16858 Alpha virt. eigenvalues -- 2.17308 2.18209 2.18527 2.18954 2.19471 Alpha virt. eigenvalues -- 2.21337 2.21746 2.22637 2.23072 2.24095 Alpha virt. eigenvalues -- 2.25079 2.26018 2.26889 2.27908 2.28144 Alpha virt. eigenvalues -- 2.29109 2.30703 2.31386 2.31776 2.33305 Alpha virt. eigenvalues -- 2.33895 2.34147 2.35331 2.36763 2.37107 Alpha virt. eigenvalues -- 2.37475 2.38561 2.40456 2.41909 2.42278 Alpha virt. eigenvalues -- 2.43489 2.45415 2.46407 2.48286 2.49614 Alpha virt. eigenvalues -- 2.50171 2.50444 2.52302 2.53796 2.54374 Alpha virt. eigenvalues -- 2.55192 2.56985 2.57462 2.58312 2.60207 Alpha virt. eigenvalues -- 2.61325 2.62026 2.63042 2.64299 2.64453 Alpha virt. eigenvalues -- 2.65984 2.66272 2.66537 2.67529 2.68476 Alpha virt. eigenvalues -- 2.68936 2.70482 2.70781 2.70961 2.72036 Alpha virt. eigenvalues -- 2.72400 2.73495 2.73697 2.74220 2.75123 Alpha virt. eigenvalues -- 2.76092 2.76268 2.76466 2.76963 2.77914 Alpha virt. eigenvalues -- 2.78478 2.78729 2.80099 2.80205 2.81345 Alpha virt. eigenvalues -- 2.82271 2.82773 2.83673 2.84280 2.84874 Alpha virt. eigenvalues -- 2.85024 2.85532 2.86045 2.86319 2.86987 Alpha virt. eigenvalues -- 2.87794 2.88564 2.89462 2.90112 2.90982 Alpha virt. eigenvalues -- 2.91473 2.92048 2.92497 2.93069 2.93433 Alpha virt. eigenvalues -- 2.95262 2.95648 2.96266 2.96459 2.97492 Alpha virt. eigenvalues -- 2.98061 2.98289 2.98600 2.99629 3.00501 Alpha virt. eigenvalues -- 3.01012 3.01308 3.01836 3.02416 3.03097 Alpha virt. eigenvalues -- 3.03260 3.03641 3.04020 3.04864 3.05160 Alpha virt. eigenvalues -- 3.05873 3.06377 3.06839 3.06985 3.07620 Alpha virt. eigenvalues -- 3.08236 3.09376 3.09957 3.10322 3.10997 Alpha virt. eigenvalues -- 3.12233 3.12424 3.13314 3.13522 3.13855 Alpha virt. eigenvalues -- 3.14523 3.15295 3.15914 3.16192 3.16677 Alpha virt. eigenvalues -- 3.17375 3.17564 3.18275 3.19663 3.20293 Alpha virt. eigenvalues -- 3.20477 3.21270 3.21445 3.22776 3.22834 Alpha virt. eigenvalues -- 3.23562 3.24461 3.24829 3.25291 3.26510 Alpha virt. eigenvalues -- 3.26965 3.27470 3.27654 3.28327 3.28809 Alpha virt. eigenvalues -- 3.29123 3.29627 3.30209 3.31209 3.31240 Alpha virt. eigenvalues -- 3.32498 3.33768 3.34128 3.34645 3.35233 Alpha virt. eigenvalues -- 3.35888 3.36354 3.37050 3.37550 3.38242 Alpha virt. eigenvalues -- 3.38688 3.39274 3.40126 3.40974 3.41560 Alpha virt. eigenvalues -- 3.42565 3.42968 3.44084 3.44754 3.44820 Alpha virt. eigenvalues -- 3.45121 3.45443 3.45874 3.46195 3.47392 Alpha virt. eigenvalues -- 3.48375 3.49081 3.49641 3.50269 3.50517 Alpha virt. eigenvalues -- 3.50900 3.51350 3.52140 3.52519 3.53004 Alpha virt. eigenvalues -- 3.53942 3.54746 3.55104 3.56305 3.56866 Alpha virt. eigenvalues -- 3.58283 3.58585 3.59398 3.59647 3.60553 Alpha virt. eigenvalues -- 3.61394 3.61998 3.62741 3.63490 3.64620 Alpha virt. eigenvalues -- 3.65053 3.66063 3.67223 3.67556 3.67968 Alpha virt. eigenvalues -- 3.68895 3.69133 3.70892 3.70941 3.71825 Alpha virt. eigenvalues -- 3.72041 3.73136 3.73600 3.74431 3.75869 Alpha virt. eigenvalues -- 3.76035 3.76844 3.77409 3.77642 3.78323 Alpha virt. eigenvalues -- 3.79340 3.79814 3.80180 3.80701 3.81423 Alpha virt. eigenvalues -- 3.81775 3.82339 3.83021 3.84322 3.85401 Alpha virt. eigenvalues -- 3.85694 3.86192 3.86326 3.87018 3.87099 Alpha virt. eigenvalues -- 3.87969 3.88570 3.88733 3.89747 3.90465 Alpha virt. eigenvalues -- 3.91245 3.91440 3.91901 3.92882 3.94326 Alpha virt. eigenvalues -- 3.95104 3.96222 3.96836 3.97498 3.97671 Alpha virt. eigenvalues -- 3.98352 3.99150 3.99954 4.00873 4.02002 Alpha virt. eigenvalues -- 4.02735 4.03072 4.04690 4.05084 4.05207 Alpha virt. eigenvalues -- 4.06440 4.07282 4.07675 4.08955 4.09351 Alpha virt. eigenvalues -- 4.09446 4.10125 4.10877 4.11825 4.12195 Alpha virt. eigenvalues -- 4.12837 4.13616 4.14251 4.15175 4.15958 Alpha virt. eigenvalues -- 4.16834 4.18034 4.18749 4.19547 4.19819 Alpha virt. eigenvalues -- 4.20551 4.20789 4.21359 4.22148 4.22918 Alpha virt. eigenvalues -- 4.23063 4.23924 4.24513 4.24831 4.25609 Alpha virt. eigenvalues -- 4.25694 4.27202 4.27712 4.28306 4.28585 Alpha virt. eigenvalues -- 4.29266 4.30034 4.30618 4.32084 4.32918 Alpha virt. eigenvalues -- 4.33596 4.34001 4.34354 4.35742 4.37408 Alpha virt. eigenvalues -- 4.38244 4.38336 4.38864 4.40168 4.42020 Alpha virt. eigenvalues -- 4.43759 4.44142 4.44711 4.45433 4.47356 Alpha virt. eigenvalues -- 4.48054 4.48708 4.49295 4.50547 4.52060 Alpha virt. eigenvalues -- 4.52271 4.52574 4.53121 4.53519 4.54969 Alpha virt. eigenvalues -- 4.56178 4.58027 4.59529 4.60760 4.61044 Alpha virt. eigenvalues -- 4.61522 4.63696 4.65118 4.65466 4.66321 Alpha virt. eigenvalues -- 4.67906 4.68640 4.68872 4.70097 4.70664 Alpha virt. eigenvalues -- 4.70814 4.71513 4.72494 4.72826 4.73706 Alpha virt. eigenvalues -- 4.74614 4.75918 4.76618 4.77460 4.80101 Alpha virt. eigenvalues -- 4.80761 4.81090 4.81561 4.83166 4.85188 Alpha virt. eigenvalues -- 4.87173 4.89179 4.89880 4.90230 4.90706 Alpha virt. eigenvalues -- 4.91958 4.93461 4.94040 4.95662 4.95889 Alpha virt. eigenvalues -- 4.96612 4.97067 4.98828 4.99695 5.00124 Alpha virt. eigenvalues -- 5.02162 5.02297 5.03548 5.04381 5.05805 Alpha virt. eigenvalues -- 5.07732 5.09873 5.11424 5.11671 5.13230 Alpha virt. eigenvalues -- 5.14222 5.14747 5.16670 5.17295 5.18472 Alpha virt. eigenvalues -- 5.19104 5.19598 5.21706 5.23228 5.24861 Alpha virt. eigenvalues -- 5.25755 5.26322 5.26582 5.29462 5.29704 Alpha virt. eigenvalues -- 5.30258 5.31551 5.31978 5.32674 5.34213 Alpha virt. eigenvalues -- 5.35399 5.36417 5.37456 5.38861 5.40295 Alpha virt. eigenvalues -- 5.42245 5.42770 5.44403 5.45492 5.48049 Alpha virt. eigenvalues -- 5.50658 5.51872 5.52298 5.53404 5.54550 Alpha virt. eigenvalues -- 5.54806 5.55728 5.57746 5.58848 5.60379 Alpha virt. eigenvalues -- 5.61330 5.63996 5.64582 5.66323 5.68601 Alpha virt. eigenvalues -- 5.69514 5.70899 5.73264 5.75293 5.76560 Alpha virt. eigenvalues -- 5.79449 5.81876 5.84498 5.87361 5.89236 Alpha virt. eigenvalues -- 5.93396 5.95207 5.99209 6.00794 6.05902 Alpha virt. eigenvalues -- 6.06684 6.09563 6.10248 6.20307 6.21064 Alpha virt. eigenvalues -- 6.25455 6.31628 6.32484 6.42060 6.43326 Alpha virt. eigenvalues -- 6.49553 6.58337 6.66426 6.68239 6.78639 Alpha virt. eigenvalues -- 6.81763 6.84400 6.85982 6.90281 6.90578 Alpha virt. eigenvalues -- 6.91357 6.92757 7.15607 7.17108 7.25811 Alpha virt. eigenvalues -- 7.28430 7.41309 7.47069 7.48886 7.57403 Alpha virt. eigenvalues -- 8.13097 8.13269 8.16951 8.19609 8.27252 Alpha virt. eigenvalues -- 10.78286 10.82058 10.96842 22.66075 22.80015 Alpha virt. eigenvalues -- 23.01511 23.06113 23.11702 23.13828 23.14789 Alpha virt. eigenvalues -- 23.20208 23.22351 23.25752 23.27839 23.32192 Alpha virt. eigenvalues -- 23.35483 23.41166 23.49025 23.55485 24.02315 Alpha virt. eigenvalues -- 24.05876 24.81904 44.24408 44.31272 44.42308 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.336188 0.016407 0.266415 -0.275356 0.145007 0.300729 2 C 0.016407 6.454250 -0.469117 0.349187 -0.297543 0.159173 3 C 0.266415 -0.469117 5.914184 -0.029329 0.305996 -0.283773 4 C -0.275356 0.349187 -0.029329 5.503374 0.119324 0.172001 5 C 0.145007 -0.297543 0.305996 0.119324 5.265948 0.277051 6 C 0.300729 0.159173 -0.283773 0.172001 0.277051 5.161951 7 C -0.061820 0.258390 -0.066997 0.006584 -0.004170 0.005872 8 O 0.034789 -0.131628 0.007097 -0.000569 0.000501 0.001429 9 C -0.010252 0.028469 0.001094 0.000263 -0.000201 -0.000080 10 C 0.004589 -0.033583 0.004401 -0.000840 0.000492 -0.000724 11 C 0.039058 -0.037635 -0.057357 0.002774 -0.001702 0.002780 12 C -0.011597 -0.003002 -0.013116 0.000187 0.000895 -0.001263 13 O 0.004952 -0.165252 0.375185 -0.078733 0.012105 -0.001916 14 H 0.438209 -0.067113 0.017495 -0.007544 0.013536 -0.036283 15 H -0.013767 0.045918 -0.114172 0.455343 -0.079087 0.025211 16 H 0.009586 -0.004611 0.012096 -0.037551 0.427277 -0.037863 17 H -0.000210 0.000566 -0.000002 -0.000013 0.000003 -0.000003 18 H 0.001955 -0.001097 0.001859 -0.000080 -0.000050 0.000503 19 H -0.002298 0.008277 -0.000370 0.000047 -0.000046 -0.000320 20 H -0.000882 0.010559 -0.000841 0.000100 -0.000010 0.000026 21 H -0.044461 0.012315 -0.004915 0.012207 -0.039955 0.434310 22 H 0.000942 -0.003157 0.000381 -0.000020 0.000006 0.000026 23 H -0.002745 0.013975 -0.008947 0.005514 -0.001085 0.000991 24 C 0.002267 -0.036795 0.026884 -0.003318 0.001201 -0.000808 25 C -0.000123 0.001425 -0.001900 0.000188 -0.000065 0.000062 26 C -0.000081 -0.000506 0.001977 0.000314 -0.000028 0.000005 27 C 0.000051 -0.000994 0.000456 -0.000359 0.000082 -0.000022 28 H -0.000108 -0.000228 0.000211 0.001618 -0.000202 0.000046 29 C 0.000015 -0.000195 -0.000042 -0.000054 0.000005 -0.000002 30 H 0.000009 -0.000190 0.000140 0.000009 -0.000001 0.000000 31 C -0.000005 0.000089 0.000037 0.000037 -0.000005 0.000001 32 H 0.000000 -0.000004 0.000001 -0.000004 0.000001 -0.000000 33 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 34 H 0.001287 0.008265 -0.027486 -0.014165 0.004431 -0.000918 35 Cl -0.000533 0.001053 -0.005688 -0.006419 -0.005932 0.000631 36 H 0.003869 -0.071242 0.002411 0.000495 -0.000438 0.000573 37 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 40 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.061820 0.034789 -0.010252 0.004589 0.039058 -0.011597 2 C 0.258390 -0.131628 0.028469 -0.033583 -0.037635 -0.003002 3 C -0.066997 0.007097 0.001094 0.004401 -0.057357 -0.013116 4 C 0.006584 -0.000569 0.000263 -0.000840 0.002774 0.000187 5 C -0.004170 0.000501 -0.000201 0.000492 -0.001702 0.000895 6 C 0.005872 0.001429 -0.000080 -0.000724 0.002780 -0.001263 7 C 4.790904 0.329359 -0.044021 -0.012928 0.279036 -0.046441 8 O 0.329359 8.044716 0.283265 -0.064335 -0.076361 0.014344 9 C -0.044021 0.283265 4.728767 0.280517 -0.070330 0.005835 10 C -0.012928 -0.064335 0.280517 4.994960 0.295035 -0.026055 11 C 0.279036 -0.076361 -0.070330 0.295035 5.111171 0.133130 12 C 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C -0.026016 -0.037812 -0.000023 -0.037655 -0.005940 0.005203 11 C -0.002985 0.444110 0.000004 0.019476 -0.033236 -0.032737 12 C -0.000499 -0.042985 -0.000001 0.000618 0.412263 0.123514 13 O 0.000007 -0.000892 0.000011 -0.000010 -0.016280 0.011516 14 H -0.003607 -0.000130 -0.003983 0.000839 -0.000100 0.000098 15 H 0.000000 -0.000001 0.000012 0.000000 0.000205 -0.001460 16 H -0.000000 -0.000000 -0.003886 0.000000 -0.000002 0.000016 17 H 0.002973 -0.004806 0.000001 -0.006856 0.000189 0.000068 18 H -0.013382 0.004360 -0.000012 0.007834 0.001092 -0.000619 19 H 0.610714 0.000574 0.000016 -0.052593 -0.000041 -0.000019 20 H 0.000574 0.571908 0.000000 -0.001241 0.002306 -0.003136 21 H 0.000016 0.000000 0.493670 -0.000001 0.000000 -0.000004 22 H -0.052593 -0.001241 -0.000001 0.622587 0.000030 -0.000174 23 H -0.000041 0.002306 0.000000 0.000030 0.479108 -0.016480 24 C -0.000019 -0.003136 -0.000004 -0.000174 -0.016480 5.459638 25 C -0.000005 0.000922 0.000000 0.000016 -0.009850 0.127020 26 C -0.000032 -0.004942 -0.000000 0.000157 0.011429 0.306938 27 C 0.000000 -0.000187 -0.000000 -0.000002 -0.000287 0.138249 28 H -0.000000 0.000014 0.000000 0.000000 0.002393 -0.051742 29 C -0.000002 0.000568 -0.000000 0.000034 -0.000953 0.038735 30 H -0.000024 0.000974 -0.000000 0.000223 0.000137 -0.017247 31 C -0.000000 -0.000049 0.000000 0.000001 0.000248 -0.142385 32 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000057 0.014649 33 H 0.000000 0.000034 -0.000000 -0.000001 0.000003 0.007570 34 H -0.000000 -0.000133 -0.000008 0.000001 -0.000228 0.000959 35 Cl 0.000000 0.000000 0.000002 -0.000000 -0.000796 0.022896 36 H -0.001334 -0.009943 0.000014 0.002151 0.000570 0.000125 37 O -0.000000 -0.000000 0.000000 0.000000 0.000001 -0.002031 38 C -0.000000 0.000001 0.000000 0.000000 0.000000 0.000707 39 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000077 40 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000359 41 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000163 25 26 27 28 29 30 1 C -0.000123 -0.000081 0.000051 -0.000108 0.000015 0.000009 2 C 0.001425 -0.000506 -0.000994 -0.000228 -0.000195 -0.000190 3 C -0.001900 0.001977 0.000456 0.000211 -0.000042 0.000140 4 C 0.000188 0.000314 -0.000359 0.001618 -0.000054 0.000009 5 C -0.000065 -0.000028 0.000082 -0.000202 0.000005 -0.000001 6 C 0.000062 0.000005 -0.000022 0.000046 -0.000002 0.000000 7 C -0.000749 -0.002832 0.000163 0.000173 -0.000226 -0.001003 8 O 0.000056 0.000001 -0.000000 0.000002 -0.000003 -0.000089 9 C -0.000006 -0.000259 -0.000002 0.000012 -0.000063 -0.000012 10 C 0.001750 -0.001637 0.000038 0.000127 0.000419 -0.000068 11 C 0.013701 -0.023294 -0.003745 0.001194 -0.002262 0.000017 12 C -0.018835 -0.092441 -0.031127 -0.010957 0.016087 -0.003406 13 O 0.005803 -0.002424 0.000405 -0.000433 -0.000131 -0.000018 14 H -0.000002 0.000004 0.000000 0.000001 0.000000 0.000001 15 H 0.000514 0.000020 -0.000224 0.000149 -0.000008 0.000001 16 H -0.000002 0.000000 0.000000 -0.000002 0.000000 0.000000 17 H 0.000218 0.000251 -0.000009 0.000002 -0.000137 0.000090 18 H 0.000172 0.000509 -0.000048 0.000020 0.000049 0.000058 19 H -0.000005 -0.000032 0.000000 -0.000000 -0.000002 -0.000024 20 H 0.000922 -0.004942 -0.000187 0.000014 0.000568 0.000974 21 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000016 0.000157 -0.000002 0.000000 0.000034 0.000223 23 H -0.009850 0.011429 -0.000287 0.002393 -0.000953 0.000137 24 C 0.127020 0.306938 0.138249 -0.051742 0.038735 -0.017247 25 C 5.321411 0.033779 0.213018 0.432434 -0.108308 0.003188 26 C 0.033779 5.250180 -0.118349 0.012301 0.254953 0.403129 27 C 0.213018 -0.118349 5.287526 -0.044437 0.103895 0.001027 28 H 0.432434 0.012301 -0.044437 0.498587 -0.005490 -0.000165 29 C -0.108308 0.254953 0.103895 -0.005490 5.307258 -0.007952 30 H 0.003188 0.403129 0.001027 -0.000165 -0.007952 0.460764 31 C 0.119075 0.137452 0.211317 0.018588 0.184631 0.001167 32 H -0.035963 -0.006455 0.443007 -0.007648 0.016600 0.000052 33 H -0.000345 -0.022790 0.003719 0.000012 0.430812 -0.002647 34 H -0.001636 -0.000160 0.001470 -0.001351 0.000151 0.000025 35 Cl -0.043244 0.000145 0.027465 0.018730 0.001116 0.000005 36 H -0.000032 0.001224 -0.000021 -0.000000 0.000043 0.000358 37 O 0.001469 0.013310 -0.049519 -0.000138 -0.081349 -0.000064 38 C -0.000239 -0.005740 0.001743 0.000024 -0.007505 -0.000070 39 H 0.000111 0.000501 -0.001097 0.000000 -0.000893 0.000002 40 H -0.000363 -0.002422 0.002521 -0.000002 0.004275 -0.000026 41 H -0.000100 -0.001498 0.001477 -0.000002 0.003668 -0.000002 31 32 33 34 35 36 1 C -0.000005 0.000000 0.000000 0.001287 -0.000533 0.003869 2 C 0.000089 -0.000004 0.000000 0.008265 0.001053 -0.071242 3 C 0.000037 0.000001 -0.000002 -0.027486 -0.005688 0.002411 4 C 0.000037 -0.000004 -0.000000 -0.014165 -0.006419 0.000495 5 C -0.000005 0.000001 0.000000 0.004431 -0.005932 -0.000438 6 C 0.000001 -0.000000 -0.000000 -0.000918 0.000631 0.000573 7 C -0.000019 -0.000000 0.000003 -0.004736 0.000943 0.382583 8 O -0.000000 -0.000000 0.000000 -0.000003 -0.000000 -0.024394 9 C -0.000002 0.000000 0.000001 -0.000018 0.000002 0.001911 10 C 0.000090 -0.000003 -0.000009 0.000009 0.000002 0.007988 11 C 0.000012 0.000011 0.000130 -0.000920 0.000344 -0.001562 12 C -0.002443 -0.000591 -0.000640 0.003798 -0.014520 -0.001525 13 O 0.000108 -0.000002 -0.000000 0.319154 -0.053512 0.008146 14 H -0.000000 0.000000 -0.000000 0.000040 -0.000002 0.001032 15 H 0.000017 -0.000004 -0.000000 -0.000389 0.041279 0.000082 16 H -0.000000 0.000000 0.000000 -0.000007 -0.000183 0.000001 17 H -0.000009 0.000000 0.000002 -0.000000 0.000000 -0.000412 18 H 0.000012 -0.000000 -0.000000 0.000004 -0.000001 0.000311 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.001334 20 H -0.000049 -0.000000 0.000034 -0.000133 0.000000 -0.009943 21 H 0.000000 -0.000000 -0.000000 -0.000008 0.000002 0.000014 22 H 0.000001 -0.000000 -0.000001 0.000001 -0.000000 0.002151 23 H 0.000248 -0.000057 0.000003 -0.000228 -0.000796 0.000570 24 C -0.142385 0.014649 0.007570 0.000959 0.022896 0.000125 25 C 0.119075 -0.035963 -0.000345 -0.001636 -0.043244 -0.000032 26 C 0.137452 -0.006455 -0.022790 -0.000160 0.000145 0.001224 27 C 0.211317 0.443007 0.003719 0.001470 0.027465 -0.000021 28 H 0.018588 -0.007648 0.000012 -0.001351 0.018730 -0.000000 29 C 0.184631 0.016600 0.430812 0.000151 0.001116 0.000043 30 H 0.001167 0.000052 -0.002647 0.000025 0.000005 0.000358 31 C 4.935539 -0.072227 -0.037615 -0.000405 -0.005374 0.000010 32 H -0.072227 0.484312 -0.000006 0.000030 0.000940 0.000000 33 H -0.037615 -0.000006 0.469043 0.000001 0.000010 -0.000002 34 H -0.000405 0.000030 0.000001 0.393353 0.088030 0.000218 35 Cl -0.005374 0.000940 0.000010 0.088030 17.757218 0.000020 36 H 0.000010 0.000000 -0.000002 0.000218 0.000020 0.580408 37 O 0.405471 0.010457 -0.007625 0.000000 -0.000001 0.000000 38 C -0.054952 -0.000452 0.003487 -0.000000 -0.000007 0.000000 39 H 0.003120 -0.000213 -0.000493 -0.000000 0.000000 0.000000 40 H -0.008122 0.000158 0.001416 0.000000 0.000000 0.000000 41 H -0.007415 0.000125 0.001031 -0.000000 -0.000000 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 0.000000 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 8 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 9 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 C -0.000000 0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000000 -0.000000 -0.000000 0.000001 12 C 0.000070 0.000073 -0.000001 0.000007 -0.000005 13 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 0.000000 0.000000 17 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 -0.000000 -0.000000 0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.002031 0.000707 -0.000077 0.000359 0.000163 25 C 0.001469 -0.000239 0.000111 -0.000363 -0.000100 26 C 0.013310 -0.005740 0.000501 -0.002422 -0.001498 27 C -0.049519 0.001743 -0.001097 0.002521 0.001477 28 H -0.000138 0.000024 0.000000 -0.000002 -0.000002 29 C -0.081349 -0.007505 -0.000893 0.004275 0.003668 30 H -0.000064 -0.000070 0.000002 -0.000026 -0.000002 31 C 0.405471 -0.054952 0.003120 -0.008122 -0.007415 32 H 0.010457 -0.000452 -0.000213 0.000158 0.000125 33 H -0.007625 0.003487 -0.000493 0.001416 0.001031 34 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000001 -0.000007 0.000000 0.000000 -0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.807986 0.229782 -0.027117 -0.036233 -0.036014 38 C 0.229782 4.764358 0.404155 0.409102 0.409850 39 H -0.027117 0.404155 0.516508 -0.018746 -0.018472 40 H -0.036233 0.409102 -0.018746 0.538946 -0.031447 41 H -0.036014 0.409850 -0.018472 -0.031447 0.536789 Mulliken charges: 1 1 C -0.182082 2 C -0.044427 3 C 0.145734 4 C -0.175211 5 C -0.143342 6 C -0.179397 7 C 0.222426 8 O -0.373631 9 C 0.017163 10 C -0.179937 11 C 0.033896 12 C 0.078765 13 O -0.390300 14 H 0.148880 15 H 0.108014 16 H 0.148393 17 H 0.111714 18 H 0.103947 19 H 0.097853 20 H 0.083334 21 H 0.145138 22 H 0.095319 23 H 0.175409 24 C -0.000998 25 C -0.054564 26 C -0.142689 27 C -0.187202 28 H 0.136271 29 C -0.147738 30 H 0.161610 31 C 0.314005 32 H 0.153287 33 H 0.154902 34 H 0.231339 35 Cl -0.824616 36 H 0.116362 37 O -0.228450 38 C -0.154317 39 H 0.142713 40 H 0.140577 41 H 0.141852 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033203 2 C -0.044427 3 C 0.145734 4 C -0.067198 5 C 0.005050 6 C -0.034259 7 C 0.338788 8 O -0.373631 9 C 0.210335 10 C 0.035724 11 C 0.117230 12 C 0.254174 13 O -0.158961 24 C -0.000998 25 C 0.081706 26 C 0.018921 27 C -0.033914 29 C 0.007164 31 C 0.314005 35 Cl -0.824616 37 O -0.228450 38 C 0.270824 Electronic spatial extent (au): = 8815.2947 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.5583 Y= 17.0708 Z= 3.3369 Tot= 19.3854 Quadrupole moment (field-independent basis, Debye-Ang): XX= -89.9353 YY= -179.8926 ZZ= -136.6537 XY= -14.0578 XZ= 13.7493 YZ= -11.6255 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 45.5585 YY= -44.3987 ZZ= -1.1598 XY= -14.0578 XZ= 13.7493 YZ= -11.6255 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -372.1656 YYY= 432.3402 ZZZ= 28.2165 XYY= 40.1021 XXY= 89.1054 XXZ= 2.3506 XZZ= -28.4796 YZZ= 67.3977 YYZ= 51.2601 XYZ= 20.1844 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5926.8665 YYYY= -4104.9775 ZZZZ= -595.4678 XXXY= -170.2425 XXXZ= 418.0172 YYYX= -181.8254 YYYZ= -95.4580 ZZZX= -29.3988 ZZZY= 29.3380 XXYY= -1850.6669 XXZZ= -1405.5434 YYZZ= -670.0420 XXYZ= -25.6402 YYXZ= 15.6810 ZZXY= -7.6741 N-N= 1.898903732842D+03 E-N=-7.043222838378D+03 KE= 1.378344502330D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 593.508 32.670 367.389 28.858 -34.913 283.261 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53920 LenP2D= 109297. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005843 0.000020161 -0.000025186 2 6 -0.000005714 -0.000002706 -0.000012532 3 6 0.000007335 -0.000004272 0.000015386 4 6 0.000023287 0.000016584 0.000028435 5 6 0.000022337 0.000041543 0.000014739 6 6 0.000005992 0.000039924 -0.000012140 7 6 -0.000015335 -0.000007071 -0.000029560 8 8 -0.000111062 0.000068605 0.000007946 9 6 0.000072877 -0.000015076 -0.000035150 10 6 0.000020356 -0.000041716 0.000006932 11 6 -0.000006679 0.000005484 0.000008148 12 6 -0.000013574 -0.000004667 -0.000000916 13 8 0.000008327 -0.000037246 0.000027593 14 1 -0.000014714 0.000020218 -0.000045888 15 1 0.000034849 0.000012665 0.000048622 16 1 0.000032846 0.000053871 0.000026165 17 1 0.000057524 -0.000039933 0.000030393 18 1 0.000023072 -0.000048276 -0.000022702 19 1 0.000004383 -0.000113492 -0.000053743 20 1 -0.000001549 0.000009039 0.000026192 21 1 0.000008305 0.000059396 -0.000022018 22 1 0.000073247 -0.000052538 0.000091525 23 1 -0.000017647 -0.000011615 -0.000009089 24 6 -0.000016465 -0.000002924 -0.000007102 25 6 -0.000013288 -0.000011482 -0.000021978 26 6 -0.000008780 0.000010254 0.000002727 27 6 -0.000020985 -0.000009395 -0.000029321 28 1 -0.000021319 -0.000020487 -0.000031437 29 6 -0.000014617 0.000012540 -0.000000046 30 1 -0.000010502 0.000015608 0.000017259 31 6 -0.000012744 0.000004869 -0.000016646 32 1 -0.000018132 -0.000014976 -0.000042881 33 1 -0.000007392 0.000023650 0.000010425 34 1 0.000017397 -0.000026407 0.000036016 35 17 0.000034189 -0.000041095 0.000065875 36 1 -0.000040336 -0.000027684 0.000000795 37 8 -0.000017890 0.000011747 -0.000026292 38 6 -0.000011393 0.000027808 -0.000009664 39 1 -0.000014536 0.000024914 -0.000014634 40 1 -0.000009439 0.000012120 0.000007748 41 1 -0.000016388 0.000042059 -0.000003999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113492 RMS 0.000031473 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 40 Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 6.79407 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.040740 -0.189483 0.300920 2 6 0 2.838812 -0.298114 -0.387923 3 6 0 2.215482 -1.551010 -0.471594 4 6 0 2.784979 -2.669940 0.132231 5 6 0 3.988476 -2.539107 0.814381 6 6 0 4.619705 -1.302626 0.902338 7 6 0 2.168300 0.872091 -1.060508 8 8 0 3.000414 2.027861 -1.064455 9 6 0 2.475094 3.054655 -0.214022 10 6 0 1.374391 2.399242 0.609289 11 6 0 0.832890 1.351536 -0.394745 12 6 0 0.041580 0.335573 0.297576 13 8 0 1.032110 -1.586499 -1.131074 14 1 0 4.521844 0.776156 0.356993 15 1 0 2.278021 -3.622148 0.064807 16 1 0 4.431936 -3.409486 1.279329 17 1 0 0.603678 3.096927 0.926242 18 1 0 1.784032 1.903108 1.488528 19 1 0 3.282223 3.447741 0.403408 20 1 0 0.253399 1.865620 -1.157018 21 1 0 5.555713 -1.205090 1.434482 22 1 0 2.075621 3.862593 -0.831992 23 1 0 0.587495 -0.278000 1.003175 24 6 0 -1.326444 0.156249 0.261736 25 6 0 -1.904939 -0.843375 1.103565 26 6 0 -2.194768 0.905188 -0.583751 27 6 0 -3.247017 -1.067691 1.109226 28 1 0 -1.253422 -1.431143 1.733192 29 6 0 -3.541244 0.679913 -0.590704 30 1 0 -1.787879 1.663713 -1.234538 31 6 0 -4.085088 -0.312263 0.259330 32 1 0 -3.695605 -1.821730 1.738458 33 1 0 -4.180575 1.254651 -1.240372 34 1 0 0.514511 -2.421696 -0.934051 35 17 0 -0.668250 -3.941138 -0.501249 36 1 0 1.944754 0.606488 -2.094580 37 8 0 -5.370673 -0.602652 0.319677 38 6 0 -6.315285 0.091900 -0.516715 39 1 0 -7.279972 -0.338452 -0.274637 40 1 0 -6.311788 1.155858 -0.288222 41 1 0 -6.083252 -0.075418 -1.566734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389582 0.000000 3 C 2.404600 1.401888 0.000000 4 C 2.785329 2.428789 1.393174 0.000000 5 C 2.405640 2.790934 2.402827 1.389551 0.000000 6 C 1.391399 2.417726 2.780228 2.414297 1.391068 7 C 2.546852 1.507095 2.494086 3.787994 4.297036 8 O 2.804130 2.427751 3.711593 4.852608 5.036218 9 C 3.638797 3.376920 4.620162 5.743422 5.885415 10 C 3.729077 3.227180 4.180937 5.283365 5.591314 11 C 3.626154 2.597136 3.215936 4.501180 5.153331 12 C 4.033482 2.948894 2.979374 4.072675 4.910078 13 O 3.613048 2.340166 1.355191 2.417091 3.665018 14 H 1.080307 2.131092 3.379580 3.865590 3.388901 15 H 3.866021 3.401272 2.140385 1.080858 2.158819 16 H 3.388028 3.872778 3.381172 2.138979 1.081847 17 H 4.796344 4.271903 5.114213 6.216533 6.575276 18 H 3.298800 3.078799 3.994891 4.873828 5.004729 19 H 3.716888 3.854121 5.185661 6.143843 6.042354 20 H 4.548954 3.457978 3.999117 5.351856 6.102363 21 H 2.147454 3.394895 3.861337 3.393907 2.149501 22 H 4.643760 4.253368 5.427389 6.641302 6.881229 23 H 3.525040 2.646505 2.538866 3.362864 4.088389 24 C 5.378451 4.240031 3.999719 4.990783 5.984876 25 C 6.035140 5.002501 4.467632 5.125930 6.139338 26 C 6.392379 5.179113 5.049336 6.171875 7.214600 27 C 7.384850 6.314350 5.707143 6.317174 7.389476 28 H 5.623281 4.746500 4.112024 4.517342 5.435927 29 C 7.683575 6.457768 6.175038 7.194806 8.308612 30 H 6.305931 5.096252 5.190706 6.446675 7.431557 31 C 8.126862 6.954101 6.462656 7.264476 8.393411 32 H 8.036280 7.038573 6.316531 6.730334 7.772622 33 H 8.488294 7.239443 7.026542 8.112052 9.238399 34 H 4.352266 3.195345 1.966027 2.520636 3.890917 35 Cl 6.073959 5.058057 3.745597 3.733903 5.038023 36 H 3.281029 2.128456 2.713333 4.049647 4.746960 37 O 9.420497 8.245549 7.686042 8.415668 9.570176 38 C 10.392062 9.163306 8.687645 9.532244 10.717346 39 H 11.336313 10.119498 9.574588 10.339468 11.532856 40 H 10.456188 9.265929 8.948468 9.877483 10.998361 41 H 10.295454 9.002356 8.499747 9.394868 10.638571 6 7 8 9 10 6 C 0.000000 7 C 3.819888 0.000000 8 O 4.193152 1.424161 0.000000 9 C 4.983123 2.360984 1.433005 0.000000 10 C 4.931711 2.398063 2.362900 1.522811 0.000000 11 C 4.802809 1.567300 2.367295 2.372785 1.548869 12 C 4.899863 2.579764 3.670649 3.684715 2.476344 13 O 4.133543 2.709349 4.116097 4.946058 4.362585 14 H 2.151351 2.749123 2.429410 3.115574 3.550285 15 H 3.400753 4.634280 5.806866 6.685527 6.113113 16 H 2.148543 5.378734 6.091578 6.916967 6.598398 17 H 5.956938 3.368251 3.293952 2.191845 1.086840 18 H 4.319883 2.776372 2.830701 2.168479 1.089502 19 H 4.960220 3.165099 2.061577 1.089584 2.186678 20 H 5.774371 2.159459 2.753358 2.690534 2.158985 21 H 1.081111 4.691931 4.819358 5.509374 5.581721 22 H 6.013298 3.000652 2.067733 1.092809 2.170348 23 H 4.161580 2.842612 3.926101 4.018854 2.818152 24 C 6.155922 3.804471 4.897287 4.804039 3.527934 25 C 6.543881 4.921109 6.083321 6.009605 4.638198 26 C 7.315732 4.389163 5.336795 5.154078 4.049004 27 C 7.872948 6.147858 7.303268 7.175463 5.798877 28 H 5.932998 4.981750 6.155215 6.149460 4.779165 29 C 8.529989 5.732062 6.695871 6.479013 5.344112 30 H 7.377163 4.038354 4.805130 4.598816 3.733718 31 C 8.784514 6.499964 7.578451 7.388923 6.105787 32 H 8.373347 7.033937 8.216590 8.103631 6.693018 33 H 9.411472 6.362933 7.224639 6.970749 5.965650 34 H 4.634356 3.687824 5.098557 5.861122 5.134466 35 Cl 6.074065 5.614798 7.028886 7.674909 6.753228 36 H 4.447651 1.090790 2.048384 3.132297 3.293963 37 O 10.031805 7.804864 8.883159 8.672761 7.388581 38 C 11.114513 8.536722 9.530488 9.281180 8.106961 39 H 11.996550 9.557869 10.578732 10.328512 9.119994 40 H 11.267613 8.519908 9.385096 8.990007 7.837657 41 H 11.052405 8.321187 9.337508 9.212626 8.153248 11 12 13 14 15 11 C 0.000000 12 C 1.462074 0.000000 13 O 3.035444 2.591631 0.000000 14 H 3.808484 4.502266 4.469308 0.000000 15 H 5.199724 4.551857 2.669511 4.946230 0.000000 16 H 6.198628 5.853591 4.548861 4.287001 2.481862 17 H 2.200893 2.887256 5.133282 4.589340 6.977927 18 H 2.180737 2.629005 4.427759 3.169543 5.727081 19 H 3.321198 4.494280 5.723742 2.945536 7.148874 20 H 1.086809 2.121734 3.538953 4.658195 5.975579 21 H 5.673400 5.837110 5.214453 2.480968 4.296678 22 H 2.835661 4.225294 5.556165 4.113853 7.540992 23 H 2.160969 1.082758 2.542611 4.124063 3.862866 24 C 2.553899 1.380193 3.246517 5.881822 5.225632 25 C 3.815531 2.414223 3.764585 6.669616 5.128133 26 C 3.066213 2.470314 4.113491 6.783400 6.397127 27 C 4.975965 3.666442 4.857884 8.020026 6.175929 28 H 4.077269 2.619029 3.667672 6.334019 4.478292 29 C 4.429732 3.707322 5.132659 8.119161 7.266447 30 H 2.769681 2.730979 4.304291 6.567596 6.794126 31 C 5.232834 4.177385 5.453679 8.676028 7.175118 32 H 5.926841 4.549358 5.535417 8.728340 6.459630 33 H 5.085204 4.586565 5.937690 8.860735 8.197567 34 H 3.824853 3.056650 1.002139 5.286943 2.355582 35 Cl 5.502469 4.408201 2.971906 7.065869 3.017065 36 H 2.163511 3.068855 2.563289 3.560954 4.759767 37 O 6.543198 5.493017 6.638394 9.988212 8.227079 38 C 7.259336 6.413437 7.561658 10.893802 9.379617 39 H 8.287883 7.374745 8.448776 11.871148 10.112027 40 H 7.148150 6.432831 7.884400 10.859468 9.835587 41 H 7.158406 6.415461 7.287081 10.811751 9.227790 16 17 18 19 20 16 H 0.000000 17 H 7.557357 0.000000 18 H 5.939597 1.770482 0.000000 19 H 7.007899 2.751550 2.409970 0.000000 20 H 7.157003 2.445155 3.056657 3.756569 0.000000 21 H 2.479175 6.579385 4.887677 5.280218 6.652793 22 H 7.930512 2.417488 3.051134 1.776008 2.722872 23 H 4.966104 3.375843 2.534660 4.637071 3.061562 24 C 6.849008 3.579738 3.772478 5.665140 2.725934 25 C 6.838991 4.674461 4.615178 6.768349 4.136099 26 C 8.124080 3.862007 4.595762 6.118537 2.691577 27 C 8.029897 5.674979 5.854995 7.969836 5.098342 28 H 6.036814 4.960183 4.516992 6.792932 4.635998 29 C 9.153785 5.032242 5.846193 7.430265 4.015710 30 H 8.410883 3.527409 4.497881 5.618857 2.052703 31 C 9.119916 5.835399 6.392602 8.272585 5.056846 32 H 8.293895 6.583063 6.630483 8.845325 6.129843 33 H 10.113279 5.565723 6.591201 7.950158 4.476646 34 H 4.606625 5.824418 5.117079 6.625657 4.301044 35 Cl 5.428168 7.293140 6.642899 8.427347 5.915903 36 H 5.804944 4.138373 3.813884 4.012666 2.307621 37 O 10.241601 7.053203 7.670387 9.554334 6.316897 38 C 11.445008 7.680128 8.538173 10.208842 6.834009 39 H 12.207163 8.683080 9.502079 11.240773 7.898621 40 H 11.778250 7.284665 8.322110 9.888181 6.660349 41 H 11.392333 7.809849 8.668526 10.198345 6.639928 21 22 23 24 25 21 H 0.000000 22 H 6.552049 0.000000 23 H 5.072348 4.767271 0.000000 24 C 7.112852 5.148521 2.097967 0.000000 25 C 7.476741 6.460447 2.557724 1.429189 0.000000 26 C 8.282299 5.200393 3.414565 1.424690 2.447143 27 C 8.809808 7.510426 3.916419 2.429993 1.360707 28 H 6.819432 6.759168 2.291646 2.165717 1.079988 29 C 9.508376 6.460406 4.528192 2.430270 2.805075 30 H 8.323582 4.463602 3.797368 2.173523 3.430148 31 C 9.753110 7.521618 4.731544 2.798147 2.397470 32 H 9.276827 8.498576 4.611799 3.421408 2.136996 33 H 10.392327 6.790297 5.487897 3.407180 3.882560 34 H 5.701210 6.476092 2.890261 3.385975 3.535070 35 Cl 7.068997 8.278673 4.154367 4.219473 3.701481 36 H 5.364244 3.494778 3.495791 4.056560 5.210601 37 O 10.999619 8.758541 6.006025 4.115225 3.561424 38 C 12.099997 9.204609 7.077800 5.049619 4.790741 39 H 12.977941 10.270664 7.970790 5.998076 5.571837 40 H 12.222084 8.830103 7.164060 5.114227 5.035308 41 H 12.072653 9.089279 7.151527 5.101391 5.017824 26 27 28 29 30 26 C 0.000000 27 C 2.804577 0.000000 28 H 3.422397 2.120342 0.000000 29 C 1.365208 2.455698 3.884736 0.000000 30 H 1.079093 3.883669 4.321018 2.111084 0.000000 31 C 2.401309 1.412571 3.382675 1.415181 3.378357 32 H 3.883459 1.079694 2.473225 3.421555 4.962503 33 H 2.120544 3.432989 4.962237 1.077561 2.427419 34 H 4.304772 4.489700 3.349772 5.117325 4.699134 35 Cl 5.081726 4.183344 3.411045 5.442077 5.762433 36 H 4.416725 6.326273 5.388145 5.688866 3.973656 37 O 3.629895 2.312913 4.431272 2.412587 4.515352 38 C 4.200546 3.660957 5.744927 2.836642 4.845954 39 H 5.244186 4.325690 6.445514 3.887808 5.923948 40 H 4.135218 4.036070 6.030402 2.827354 4.649643 41 H 4.128941 4.023630 6.004562 2.825768 4.645984 31 32 33 34 35 31 C 0.000000 32 H 2.148955 0.000000 33 H 2.171047 4.309611 0.000000 34 H 5.199056 5.022683 5.971029 0.000000 35 Cl 5.042023 4.321234 6.314978 1.973561 0.000000 36 H 6.537888 7.238927 6.218475 3.544336 5.481550 37 O 1.319355 2.510965 2.701788 6.286187 5.825135 38 C 2.395698 3.951013 2.536268 7.289612 6.939354 39 H 3.239304 4.370395 3.616197 8.094980 7.532965 40 H 2.722753 4.451728 2.336325 7.733973 7.607514 41 H 2.717217 4.435624 2.344307 7.031059 6.738049 36 37 38 39 40 36 H 0.000000 37 O 7.797828 0.000000 38 C 8.425123 1.440224 0.000000 39 H 9.449903 2.017036 1.083709 0.000000 40 H 8.469664 2.085089 1.088223 1.780598 0.000000 41 H 8.074187 2.084297 1.088290 1.780685 1.789654 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3881168 0.1581123 0.1209083 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1898.7881781119 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1898.6967686526 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53917 LenP2D= 109297. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.93D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000337 -0.001082 -0.000779 Rot= 1.000000 0.000803 0.000018 -0.000121 Ang= 0.09 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26784432. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 2972. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1757 379. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 2972. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2567 2365. Error on total polarization charges = 0.01955 SCF Done: E(RB3LYP) = -1383.68757869 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.59158250D+02 **** Warning!!: The smallest alpha delta epsilon is 0.95651019D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41703 -19.20861 -19.14894 -19.14134 -10.29516 Alpha occ. eigenvalues -- -10.25698 -10.24720 -10.24218 -10.23714 -10.22783 Alpha occ. eigenvalues -- -10.22676 -10.22195 -10.22091 -10.21373 -10.21132 Alpha occ. eigenvalues -- -10.20523 -10.19566 -10.18257 -10.17866 -10.17796 Alpha occ. eigenvalues -- -10.17321 -10.17148 -9.34979 -7.10611 -7.10540 Alpha occ. eigenvalues -- -7.10535 -1.12126 -1.05814 -1.05295 -0.90615 Alpha occ. eigenvalues -- -0.86219 -0.85170 -0.80389 -0.79785 -0.78672 Alpha occ. eigenvalues -- -0.75482 -0.74424 -0.73068 -0.70900 -0.69085 Alpha occ. eigenvalues -- -0.65801 -0.63830 -0.62946 -0.61196 -0.60708 Alpha occ. eigenvalues -- -0.57837 -0.57109 -0.54667 -0.54577 -0.52859 Alpha occ. eigenvalues -- -0.51356 -0.50454 -0.49811 -0.48819 -0.47875 Alpha occ. eigenvalues -- -0.47746 -0.46758 -0.45331 -0.44509 -0.44335 Alpha occ. eigenvalues -- -0.43503 -0.43210 -0.42727 -0.42093 -0.41509 Alpha occ. eigenvalues -- -0.40243 -0.39567 -0.38820 -0.37806 -0.37384 Alpha occ. eigenvalues -- -0.36844 -0.36216 -0.35784 -0.34676 -0.34242 Alpha occ. eigenvalues -- -0.33982 -0.30272 -0.28309 -0.27543 -0.25925 Alpha occ. eigenvalues -- -0.25548 -0.24999 -0.24915 -0.23144 Alpha virt. eigenvalues -- -0.13579 -0.04376 -0.01911 -0.00779 -0.00347 Alpha virt. eigenvalues -- 0.03237 0.04143 0.04517 0.05015 0.05624 Alpha virt. eigenvalues -- 0.06549 0.07316 0.07594 0.08520 0.08621 Alpha virt. eigenvalues -- 0.09230 0.09609 0.09827 0.10452 0.10970 Alpha virt. eigenvalues -- 0.11268 0.11631 0.12193 0.12328 0.13015 Alpha virt. eigenvalues -- 0.13355 0.14168 0.14357 0.14909 0.15496 Alpha virt. eigenvalues -- 0.16529 0.16736 0.17264 0.17855 0.18351 Alpha virt. eigenvalues -- 0.18815 0.19562 0.19878 0.20111 0.20358 Alpha virt. eigenvalues -- 0.21116 0.21343 0.21437 0.21957 0.22766 Alpha virt. eigenvalues -- 0.22895 0.23284 0.23648 0.24445 0.24729 Alpha virt. eigenvalues -- 0.25005 0.25660 0.26022 0.27014 0.27175 Alpha virt. eigenvalues -- 0.27678 0.28016 0.28393 0.29161 0.29467 Alpha virt. eigenvalues -- 0.30435 0.30484 0.31039 0.32049 0.32367 Alpha virt. eigenvalues -- 0.32539 0.33439 0.33494 0.33794 0.34129 Alpha virt. eigenvalues -- 0.34823 0.35064 0.35259 0.35440 0.36176 Alpha virt. eigenvalues -- 0.36544 0.36951 0.37352 0.37758 0.38247 Alpha virt. eigenvalues -- 0.38554 0.38814 0.39348 0.39576 0.39775 Alpha virt. eigenvalues -- 0.40268 0.40505 0.40867 0.41152 0.41562 Alpha virt. eigenvalues -- 0.42247 0.42471 0.42899 0.42958 0.43408 Alpha virt. eigenvalues -- 0.43956 0.44222 0.44579 0.44860 0.45208 Alpha virt. eigenvalues -- 0.45575 0.45979 0.46384 0.46615 0.47210 Alpha virt. eigenvalues -- 0.47480 0.47634 0.48052 0.48347 0.49102 Alpha virt. eigenvalues -- 0.49185 0.49508 0.50170 0.50343 0.51113 Alpha virt. eigenvalues -- 0.51595 0.51984 0.52630 0.53438 0.53928 Alpha virt. eigenvalues -- 0.54136 0.55253 0.55606 0.57169 0.58038 Alpha virt. eigenvalues -- 0.58195 0.58713 0.59680 0.59842 0.60331 Alpha virt. eigenvalues -- 0.60647 0.61283 0.61671 0.62094 0.62347 Alpha virt. eigenvalues -- 0.63322 0.64054 0.64711 0.64947 0.66018 Alpha virt. eigenvalues -- 0.66489 0.66951 0.67211 0.67709 0.68003 Alpha virt. eigenvalues -- 0.68143 0.68825 0.69406 0.70778 0.71233 Alpha virt. eigenvalues -- 0.71924 0.72129 0.72860 0.73512 0.74329 Alpha virt. eigenvalues -- 0.74430 0.75185 0.75960 0.76392 0.77010 Alpha virt. eigenvalues -- 0.77525 0.78343 0.78906 0.79082 0.79872 Alpha virt. eigenvalues -- 0.80155 0.81154 0.81523 0.82161 0.83128 Alpha virt. eigenvalues -- 0.83511 0.84431 0.85040 0.85794 0.86512 Alpha virt. eigenvalues -- 0.86981 0.87802 0.88187 0.89227 0.89753 Alpha virt. eigenvalues -- 0.90443 0.90996 0.91660 0.92021 0.92453 Alpha virt. eigenvalues -- 0.92943 0.93597 0.94623 0.94668 0.95095 Alpha virt. eigenvalues -- 0.95423 0.96065 0.96507 0.97200 0.97675 Alpha virt. eigenvalues -- 0.98004 0.98933 0.99419 0.99735 1.00266 Alpha virt. eigenvalues -- 1.00506 1.01414 1.02038 1.02332 1.03561 Alpha virt. eigenvalues -- 1.04247 1.04570 1.04752 1.05116 1.06482 Alpha virt. eigenvalues -- 1.06899 1.07491 1.07908 1.08423 1.08734 Alpha virt. eigenvalues -- 1.09407 1.10659 1.10984 1.11980 1.13007 Alpha virt. eigenvalues -- 1.13432 1.14184 1.15449 1.15499 1.16742 Alpha virt. eigenvalues -- 1.17046 1.17498 1.18153 1.18695 1.19201 Alpha virt. eigenvalues -- 1.19436 1.20005 1.21001 1.21437 1.21923 Alpha virt. eigenvalues -- 1.22138 1.23628 1.24030 1.24636 1.25302 Alpha virt. eigenvalues -- 1.25623 1.26900 1.27110 1.27889 1.29358 Alpha virt. eigenvalues -- 1.29734 1.30120 1.30450 1.31360 1.31847 Alpha virt. eigenvalues -- 1.32146 1.32831 1.33110 1.34116 1.34294 Alpha virt. eigenvalues -- 1.35094 1.35491 1.35547 1.36473 1.36827 Alpha virt. eigenvalues -- 1.37715 1.38140 1.38810 1.38962 1.39368 Alpha virt. eigenvalues -- 1.40030 1.40181 1.41308 1.42063 1.43172 Alpha virt. eigenvalues -- 1.43583 1.44014 1.44299 1.45271 1.45372 Alpha virt. eigenvalues -- 1.45867 1.47438 1.47528 1.48019 1.49276 Alpha virt. eigenvalues -- 1.49581 1.50320 1.50575 1.51559 1.52214 Alpha virt. eigenvalues -- 1.52576 1.52949 1.53087 1.54177 1.54982 Alpha virt. eigenvalues -- 1.55400 1.56586 1.57435 1.57631 1.58240 Alpha virt. eigenvalues -- 1.59329 1.59566 1.59823 1.61695 1.62451 Alpha virt. eigenvalues -- 1.63484 1.64210 1.64398 1.65057 1.65635 Alpha virt. eigenvalues -- 1.66468 1.67185 1.67726 1.68066 1.69307 Alpha virt. eigenvalues -- 1.70292 1.72358 1.72978 1.73403 1.73798 Alpha virt. eigenvalues -- 1.74532 1.76063 1.76942 1.77963 1.79014 Alpha virt. eigenvalues -- 1.80170 1.81102 1.81495 1.82367 1.83418 Alpha virt. eigenvalues -- 1.83854 1.84375 1.85192 1.85606 1.86714 Alpha virt. eigenvalues -- 1.87236 1.87975 1.88621 1.89882 1.90365 Alpha virt. eigenvalues -- 1.90530 1.91370 1.92941 1.93612 1.94287 Alpha virt. eigenvalues -- 1.96199 1.96877 1.97454 1.98242 1.99546 Alpha virt. eigenvalues -- 2.00321 2.00485 2.01886 2.03315 2.03473 Alpha virt. eigenvalues -- 2.04228 2.05027 2.06428 2.07335 2.08913 Alpha virt. eigenvalues -- 2.09551 2.10875 2.11373 2.11835 2.13087 Alpha virt. eigenvalues -- 2.14079 2.15002 2.15725 2.16443 2.16858 Alpha virt. eigenvalues -- 2.17304 2.18215 2.18509 2.18977 2.19479 Alpha virt. eigenvalues -- 2.21372 2.21770 2.22656 2.23100 2.24094 Alpha virt. eigenvalues -- 2.25082 2.26030 2.26909 2.27928 2.28161 Alpha virt. eigenvalues -- 2.29110 2.30727 2.31430 2.31786 2.33298 Alpha virt. eigenvalues -- 2.33891 2.34177 2.35362 2.36747 2.37111 Alpha virt. eigenvalues -- 2.37475 2.38549 2.40455 2.41960 2.42307 Alpha virt. eigenvalues -- 2.43503 2.45427 2.46422 2.48278 2.49606 Alpha virt. eigenvalues -- 2.50177 2.50426 2.52298 2.53793 2.54373 Alpha virt. eigenvalues -- 2.55205 2.56925 2.57532 2.58315 2.60249 Alpha virt. eigenvalues -- 2.61412 2.62042 2.63013 2.64275 2.64397 Alpha virt. eigenvalues -- 2.66044 2.66262 2.66562 2.67527 2.68464 Alpha virt. eigenvalues -- 2.68959 2.70487 2.70784 2.70972 2.72044 Alpha virt. eigenvalues -- 2.72391 2.73492 2.73638 2.74206 2.75160 Alpha virt. eigenvalues -- 2.76081 2.76272 2.76467 2.76971 2.77908 Alpha virt. eigenvalues -- 2.78489 2.78720 2.80086 2.80192 2.81343 Alpha virt. eigenvalues -- 2.82269 2.82756 2.83692 2.84259 2.84848 Alpha virt. eigenvalues -- 2.85037 2.85524 2.86046 2.86320 2.87011 Alpha virt. eigenvalues -- 2.87791 2.88603 2.89447 2.90066 2.90964 Alpha virt. eigenvalues -- 2.91482 2.92051 2.92535 2.93073 2.93431 Alpha virt. eigenvalues -- 2.95251 2.95642 2.96242 2.96439 2.97486 Alpha virt. eigenvalues -- 2.98073 2.98260 2.98603 2.99619 3.00487 Alpha virt. eigenvalues -- 3.01018 3.01271 3.01806 3.02420 3.03084 Alpha virt. eigenvalues -- 3.03236 3.03641 3.04060 3.04866 3.05163 Alpha virt. eigenvalues -- 3.05868 3.06356 3.06825 3.06986 3.07610 Alpha virt. eigenvalues -- 3.08265 3.09378 3.09964 3.10327 3.11007 Alpha virt. eigenvalues -- 3.12211 3.12434 3.13314 3.13518 3.13841 Alpha virt. eigenvalues -- 3.14587 3.15298 3.15920 3.16194 3.16666 Alpha virt. eigenvalues -- 3.17385 3.17566 3.18318 3.19676 3.20255 Alpha virt. eigenvalues -- 3.20445 3.21288 3.21492 3.22815 3.22849 Alpha virt. eigenvalues -- 3.23562 3.24485 3.24823 3.25301 3.26491 Alpha virt. eigenvalues -- 3.26961 3.27461 3.27646 3.28325 3.28811 Alpha virt. eigenvalues -- 3.29115 3.29576 3.30242 3.31200 3.31255 Alpha virt. eigenvalues -- 3.32506 3.33767 3.34161 3.34672 3.35238 Alpha virt. eigenvalues -- 3.35886 3.36413 3.37037 3.37588 3.38231 Alpha virt. eigenvalues -- 3.38678 3.39229 3.40126 3.41012 3.41561 Alpha virt. eigenvalues -- 3.42567 3.42966 3.44042 3.44774 3.44823 Alpha virt. eigenvalues -- 3.45122 3.45441 3.45873 3.46162 3.47391 Alpha virt. eigenvalues -- 3.48370 3.49078 3.49618 3.50260 3.50546 Alpha virt. eigenvalues -- 3.50917 3.51331 3.52159 3.52502 3.53034 Alpha virt. eigenvalues -- 3.53919 3.54735 3.55103 3.56299 3.56908 Alpha virt. eigenvalues -- 3.58160 3.58593 3.59399 3.59652 3.60522 Alpha virt. eigenvalues -- 3.61394 3.62004 3.62785 3.63505 3.64594 Alpha virt. eigenvalues -- 3.65028 3.66106 3.67252 3.67561 3.67945 Alpha virt. eigenvalues -- 3.68836 3.69139 3.70903 3.70955 3.71850 Alpha virt. eigenvalues -- 3.72043 3.73129 3.73589 3.74412 3.75830 Alpha virt. eigenvalues -- 3.76071 3.76858 3.77393 3.77650 3.78323 Alpha virt. eigenvalues -- 3.79362 3.79815 3.80179 3.80714 3.81467 Alpha virt. eigenvalues -- 3.81796 3.82326 3.83014 3.84315 3.85395 Alpha virt. eigenvalues -- 3.85680 3.86194 3.86335 3.86980 3.87080 Alpha virt. eigenvalues -- 3.87981 3.88574 3.88750 3.89788 3.90445 Alpha virt. eigenvalues -- 3.91244 3.91427 3.91897 3.92861 3.94314 Alpha virt. eigenvalues -- 3.95136 3.96221 3.96852 3.97508 3.97681 Alpha virt. eigenvalues -- 3.98357 3.99159 3.99919 4.00811 4.01977 Alpha virt. eigenvalues -- 4.02742 4.03068 4.04770 4.05072 4.05180 Alpha virt. eigenvalues -- 4.06430 4.07328 4.07723 4.08972 4.09351 Alpha virt. eigenvalues -- 4.09436 4.10135 4.10887 4.11823 4.12163 Alpha virt. eigenvalues -- 4.12852 4.13601 4.14257 4.15169 4.15939 Alpha virt. eigenvalues -- 4.16770 4.18096 4.18750 4.19509 4.19793 Alpha virt. eigenvalues -- 4.20554 4.20801 4.21350 4.22129 4.22906 Alpha virt. eigenvalues -- 4.23067 4.23925 4.24492 4.24814 4.25600 Alpha virt. eigenvalues -- 4.25699 4.27173 4.27743 4.28329 4.28602 Alpha virt. eigenvalues -- 4.29243 4.30039 4.30580 4.32058 4.32915 Alpha virt. eigenvalues -- 4.33619 4.34067 4.34330 4.35753 4.37384 Alpha virt. eigenvalues -- 4.38248 4.38316 4.38870 4.40161 4.42070 Alpha virt. eigenvalues -- 4.43763 4.44158 4.44775 4.45447 4.47354 Alpha virt. eigenvalues -- 4.48019 4.48662 4.49274 4.50534 4.52049 Alpha virt. eigenvalues -- 4.52299 4.52601 4.53139 4.53506 4.54961 Alpha virt. eigenvalues -- 4.56212 4.58070 4.59531 4.60721 4.61044 Alpha virt. eigenvalues -- 4.61494 4.63670 4.65189 4.65472 4.66332 Alpha virt. eigenvalues -- 4.67901 4.68651 4.68906 4.70070 4.70636 Alpha virt. eigenvalues -- 4.70806 4.71500 4.72493 4.72811 4.73728 Alpha virt. eigenvalues -- 4.74609 4.75891 4.76626 4.77467 4.80127 Alpha virt. eigenvalues -- 4.80838 4.81117 4.81590 4.83197 4.85092 Alpha virt. eigenvalues -- 4.87217 4.89204 4.89855 4.90275 4.90682 Alpha virt. eigenvalues -- 4.91992 4.93465 4.94062 4.95686 4.95908 Alpha virt. eigenvalues -- 4.96592 4.97039 4.98904 4.99704 5.00134 Alpha virt. eigenvalues -- 5.02161 5.02333 5.03609 5.04402 5.05864 Alpha virt. eigenvalues -- 5.07743 5.09803 5.11386 5.11675 5.13264 Alpha virt. eigenvalues -- 5.14226 5.14752 5.16644 5.17323 5.18472 Alpha virt. eigenvalues -- 5.19077 5.19530 5.21668 5.23248 5.24863 Alpha virt. eigenvalues -- 5.25761 5.26266 5.26580 5.29443 5.29664 Alpha virt. eigenvalues -- 5.30270 5.31485 5.31948 5.32559 5.34227 Alpha virt. eigenvalues -- 5.35412 5.36410 5.37435 5.38923 5.40291 Alpha virt. eigenvalues -- 5.42241 5.42761 5.44356 5.45497 5.48062 Alpha virt. eigenvalues -- 5.50669 5.51871 5.52300 5.53429 5.54553 Alpha virt. eigenvalues -- 5.54803 5.55717 5.57703 5.58831 5.60353 Alpha virt. eigenvalues -- 5.61386 5.63997 5.64601 5.66291 5.68599 Alpha virt. eigenvalues -- 5.69530 5.70923 5.73267 5.75277 5.76572 Alpha virt. eigenvalues -- 5.79474 5.81873 5.84494 5.87385 5.89254 Alpha virt. eigenvalues -- 5.93368 5.95267 5.99292 6.00782 6.05902 Alpha virt. eigenvalues -- 6.06741 6.09566 6.10204 6.20241 6.20982 Alpha virt. eigenvalues -- 6.25453 6.31641 6.32483 6.42058 6.43329 Alpha virt. eigenvalues -- 6.49553 6.58331 6.66421 6.68195 6.78636 Alpha virt. eigenvalues -- 6.81742 6.84391 6.85971 6.90373 6.90574 Alpha virt. eigenvalues -- 6.91397 6.92732 7.15668 7.17220 7.25708 Alpha virt. eigenvalues -- 7.28427 7.41279 7.47065 7.48884 7.57392 Alpha virt. eigenvalues -- 8.13088 8.13269 8.16945 8.19608 8.27242 Alpha virt. eigenvalues -- 10.78284 10.82042 10.96826 22.66180 22.80000 Alpha virt. eigenvalues -- 23.01578 23.06121 23.11712 23.13844 23.14773 Alpha virt. eigenvalues -- 23.20193 23.22345 23.25756 23.27830 23.32272 Alpha virt. eigenvalues -- 23.35505 23.41152 23.48947 23.55483 24.02325 Alpha virt. eigenvalues -- 24.05874 24.81836 44.24390 44.31267 44.42244 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.336465 0.015767 0.266615 -0.275543 0.145032 0.300614 2 C 0.015767 6.455266 -0.469216 0.349001 -0.297597 0.159081 3 C 0.266615 -0.469216 5.915851 -0.029019 0.306076 -0.283957 4 C -0.275543 0.349001 -0.029019 5.502701 0.119598 0.171834 5 C 0.145032 -0.297597 0.306076 0.119598 5.265747 0.277320 6 C 0.300614 0.159081 -0.283957 0.171834 0.277320 5.161862 7 C -0.061365 0.258682 -0.068653 0.006922 -0.004286 0.006002 8 O 0.034747 -0.131091 0.007178 -0.000576 0.000503 0.001417 9 C -0.010554 0.029200 0.001183 0.000264 -0.000205 -0.000112 10 C 0.004871 -0.034770 0.004333 -0.000862 0.000506 -0.000719 11 C 0.039241 -0.040399 -0.055734 0.002455 -0.001627 0.002767 12 C -0.011649 -0.001526 -0.013796 0.000288 0.000873 -0.001276 13 O 0.004926 -0.165474 0.375411 -0.078762 0.012123 -0.001914 14 H 0.438318 -0.067135 0.017426 -0.007530 0.013522 -0.036219 15 H -0.013784 0.045943 -0.114096 0.455253 -0.079093 0.025210 16 H 0.009596 -0.004615 0.012095 -0.037546 0.427262 -0.037855 17 H -0.000213 0.000576 -0.000002 -0.000013 0.000003 -0.000004 18 H 0.001895 -0.000940 0.001896 -0.000076 -0.000054 0.000522 19 H -0.002367 0.008530 -0.000383 0.000049 -0.000048 -0.000334 20 H -0.000905 0.010699 -0.000830 0.000101 -0.000010 0.000027 21 H -0.044432 0.012305 -0.004919 0.012204 -0.039934 0.434281 22 H 0.000939 -0.003131 0.000380 -0.000020 0.000006 0.000026 23 H -0.002754 0.014185 -0.009146 0.005573 -0.001101 0.001003 24 C 0.002255 -0.036864 0.026901 -0.003256 0.001181 -0.000800 25 C -0.000125 0.001358 -0.001873 0.000177 -0.000062 0.000061 26 C -0.000079 -0.000426 0.001897 0.000317 -0.000028 0.000006 27 C 0.000051 -0.000988 0.000451 -0.000358 0.000082 -0.000022 28 H -0.000106 -0.000251 0.000228 0.001618 -0.000201 0.000045 29 C 0.000015 -0.000197 -0.000038 -0.000054 0.000005 -0.000002 30 H 0.000009 -0.000189 0.000136 0.000009 -0.000001 0.000000 31 C -0.000005 0.000089 0.000036 0.000037 -0.000005 0.000001 32 H 0.000000 -0.000004 0.000000 -0.000004 0.000001 -0.000000 33 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 34 H 0.001294 0.008200 -0.027427 -0.014177 0.004451 -0.000925 35 Cl -0.000534 0.001069 -0.005672 -0.006457 -0.005943 0.000632 36 H 0.003772 -0.070901 0.002271 0.000498 -0.000439 0.000563 37 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 40 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.061365 0.034747 -0.010554 0.004871 0.039241 -0.011649 2 C 0.258682 -0.131091 0.029200 -0.034770 -0.040399 -0.001526 3 C -0.068653 0.007178 0.001183 0.004333 -0.055734 -0.013796 4 C 0.006922 -0.000576 0.000264 -0.000862 0.002455 0.000288 5 C -0.004286 0.000503 -0.000205 0.000506 -0.001627 0.000873 6 C 0.006002 0.001417 -0.000112 -0.000719 0.002767 -0.001276 7 C 4.790749 0.329279 -0.044388 -0.013036 0.279257 -0.046539 8 O 0.329279 8.044683 0.283183 -0.064362 -0.075947 0.014006 9 C -0.044388 0.283183 4.729987 0.279626 -0.070364 0.005871 10 C -0.013036 -0.064362 0.279626 4.995915 0.295833 -0.026220 11 C 0.279257 -0.075947 -0.070364 0.295833 5.108265 0.134702 12 C 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0.014764 0.007607 0.001016 0.022573 0.000172 25 C 0.123032 -0.036182 -0.000394 -0.001699 -0.043205 -0.000042 26 C 0.138981 -0.006503 -0.022821 -0.000190 0.000059 0.001231 27 C 0.205439 0.443396 0.003796 0.001507 0.027162 -0.000021 28 H 0.018996 -0.007711 0.000010 -0.001380 0.019273 -0.000000 29 C 0.183286 0.016649 0.430834 0.000162 0.001120 0.000044 30 H 0.001215 0.000051 -0.002656 0.000023 0.000004 0.000360 31 C 4.939683 -0.072519 -0.037669 -0.000418 -0.005300 0.000010 32 H -0.072519 0.484321 -0.000005 0.000031 0.000938 0.000000 33 H -0.037669 -0.000005 0.469032 0.000001 0.000010 -0.000002 34 H -0.000418 0.000031 0.000001 0.393368 0.087991 0.000216 35 Cl -0.005300 0.000938 0.000010 0.087991 17.757226 0.000021 36 H 0.000010 0.000000 -0.000002 0.000216 0.000021 0.579659 37 O 0.405502 0.010460 -0.007624 0.000000 -0.000001 0.000000 38 C -0.054903 -0.000452 0.003482 -0.000000 -0.000007 0.000000 39 H 0.003118 -0.000213 -0.000493 -0.000000 0.000000 0.000000 40 H -0.008098 0.000158 0.001407 0.000000 0.000000 0.000000 41 H -0.007439 0.000125 0.001038 -0.000000 -0.000000 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 0.000000 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 8 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 9 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 C -0.000000 0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000000 -0.000000 -0.000000 0.000001 12 C 0.000069 0.000073 -0.000001 0.000007 -0.000005 13 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 0.000000 0.000000 17 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 -0.000000 0.000000 0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.002031 0.000701 -0.000077 0.000356 0.000166 25 C 0.001440 -0.000235 0.000111 -0.000358 -0.000104 26 C 0.013319 -0.005735 0.000501 -0.002415 -0.001505 27 C -0.049465 0.001733 -0.001098 0.002508 0.001488 28 H -0.000138 0.000024 0.000000 -0.000002 -0.000002 29 C -0.081363 -0.007524 -0.000893 0.004261 0.003680 30 H -0.000064 -0.000069 0.000002 -0.000026 -0.000002 31 C 0.405502 -0.054903 0.003118 -0.008098 -0.007439 32 H 0.010460 -0.000452 -0.000213 0.000158 0.000125 33 H -0.007624 0.003482 -0.000493 0.001407 0.001038 34 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000001 -0.000007 0.000000 0.000000 -0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.807843 0.229757 -0.027113 -0.036226 -0.036004 38 C 0.229757 4.764363 0.404153 0.409111 0.409842 39 H -0.027113 0.404153 0.516486 -0.018740 -0.018474 40 H -0.036226 0.409111 -0.018740 0.538888 -0.031434 41 H -0.036004 0.409842 -0.018474 -0.031434 0.536761 Mulliken charges: 1 1 C -0.182006 2 C -0.044236 3 C 0.144399 4 C -0.174646 5 C -0.143656 6 C -0.179137 7 C 0.223394 8 O -0.373848 9 C 0.016340 10 C -0.179773 11 C 0.034507 12 C 0.077666 13 O -0.390364 14 H 0.148878 15 H 0.108022 16 H 0.148397 17 H 0.111828 18 H 0.103993 19 H 0.097753 20 H 0.083234 21 H 0.145171 22 H 0.095716 23 H 0.175301 24 C -0.001071 25 C -0.054445 26 C -0.142361 27 C -0.186979 28 H 0.135878 29 C -0.147707 30 H 0.161651 31 C 0.314019 32 H 0.153339 33 H 0.154924 34 H 0.231318 35 Cl -0.824664 36 H 0.116634 37 O -0.228358 38 C -0.154315 39 H 0.142729 40 H 0.140604 41 H 0.141869 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033128 2 C -0.044236 3 C 0.144399 4 C -0.066624 5 C 0.004742 6 C -0.033966 7 C 0.340027 8 O -0.373848 9 C 0.209809 10 C 0.036048 11 C 0.117741 12 C 0.252967 13 O -0.159046 24 C -0.001071 25 C 0.081433 26 C 0.019290 27 C -0.033639 29 C 0.007217 31 C 0.314019 35 Cl -0.824664 37 O -0.228358 38 C 0.270888 Electronic spatial extent (au): = 8820.4579 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.5836 Y= 17.0992 Z= 3.3126 Tot= 19.4173 Quadrupole moment (field-independent basis, Debye-Ang): XX= -89.7100 YY= -180.1590 ZZ= -136.6787 XY= -14.0251 XZ= 13.8517 YZ= -11.4469 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 45.8059 YY= -44.6431 ZZ= -1.1628 XY= -14.0251 XZ= 13.8517 YZ= -11.4469 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -372.2794 YYY= 433.9240 ZZZ= 28.0210 XYY= 39.7495 XXY= 89.5229 XXZ= 2.3341 XZZ= -28.6767 YZZ= 67.2076 YYZ= 50.7723 XYZ= 20.1541 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5926.0155 YYYY= -4115.2562 ZZZZ= -594.4561 XXXY= -169.9993 XXXZ= 418.5256 YYYX= -180.3979 YYYZ= -91.2644 ZZZX= -29.4344 ZZZY= 32.1174 XXYY= -1851.1625 XXZZ= -1406.7599 YYZZ= -669.8488 XXYZ= -24.9145 YYXZ= 16.3113 ZZXY= -7.7071 N-N= 1.898696768653D+03 E-N=-7.042801841515D+03 KE= 1.378344489622D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 593.812 32.691 367.392 28.936 -35.039 283.087 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53917 LenP2D= 109297. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005648 0.000019465 -0.000025301 2 6 -0.000005334 -0.000002235 -0.000012004 3 6 0.000006997 -0.000003920 0.000015327 4 6 0.000023374 0.000016298 0.000027956 5 6 0.000021757 0.000040678 0.000013425 6 6 0.000006197 0.000038608 -0.000012660 7 6 -0.000014585 -0.000006388 -0.000028610 8 8 -0.000113364 0.000073808 0.000015831 9 6 0.000075724 -0.000013056 -0.000037506 10 6 0.000019314 -0.000041044 0.000006280 11 6 -0.000006382 0.000005748 0.000008965 12 6 -0.000013617 -0.000004474 0.000000163 13 8 0.000009625 -0.000033778 0.000027392 14 1 -0.000014314 0.000019051 -0.000045713 15 1 0.000034464 0.000012715 0.000047558 16 1 0.000032583 0.000052599 0.000024468 17 1 0.000056177 -0.000038938 0.000028784 18 1 0.000020919 -0.000046109 -0.000022323 19 1 -0.000000774 -0.000114493 -0.000057664 20 1 -0.000001555 0.000008019 0.000026444 21 1 0.000008202 0.000057642 -0.000023147 22 1 0.000076696 -0.000058268 0.000092720 23 1 -0.000017428 -0.000010697 -0.000007452 24 6 -0.000016360 -0.000002651 -0.000005733 25 6 -0.000013872 -0.000010832 -0.000021892 26 6 -0.000008593 0.000009403 0.000002749 27 6 -0.000020491 -0.000008248 -0.000027414 28 1 -0.000020977 -0.000020972 -0.000030795 29 6 -0.000014117 0.000011634 -0.000000202 30 1 -0.000009975 0.000013978 0.000016313 31 6 -0.000012498 0.000005076 -0.000015802 32 1 -0.000018501 -0.000013086 -0.000039761 33 1 -0.000006989 0.000022004 0.000009097 34 1 0.000016779 -0.000027806 0.000033998 35 17 0.000034076 -0.000039540 0.000060754 36 1 -0.000039354 -0.000026717 0.000001989 37 8 -0.000018028 0.000012013 -0.000025560 38 6 -0.000010980 0.000027338 -0.000009481 39 1 -0.000014297 0.000024907 -0.000014191 40 1 -0.000008932 0.000011763 0.000006683 41 1 -0.000015922 0.000040506 -0.000003684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114493 RMS 0.000031464 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 40 Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09989 NET REACTION COORDINATE UP TO THIS POINT = 6.89396 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.040329 -0.184744 0.296372 2 6 0 2.837444 -0.297670 -0.390125 3 6 0 2.216335 -1.551971 -0.469133 4 6 0 2.788856 -2.667934 0.137388 5 6 0 3.993061 -2.532735 0.817419 6 6 0 4.622253 -1.294868 0.900445 7 6 0 2.163599 0.869616 -1.064433 8 8 0 2.993502 2.026702 -1.075762 9 6 0 2.479079 3.049057 -0.212963 10 6 0 1.378858 2.393507 0.611335 11 6 0 0.831139 1.350461 -0.394052 12 6 0 0.039008 0.334470 0.297237 13 8 0 1.032354 -1.591895 -1.127217 14 1 0 4.520059 0.781820 0.348453 15 1 0 2.283662 -3.621326 0.073605 16 1 0 4.438767 -3.400816 1.284507 17 1 0 0.611253 3.092397 0.933101 18 1 0 1.789554 1.893171 1.487675 19 1 0 3.291572 3.432307 0.403721 20 1 0 0.251456 1.868169 -1.153727 21 1 0 5.558920 -1.193943 1.430788 22 1 0 2.081542 3.864336 -0.822296 23 1 0 0.584427 -0.280261 1.002171 24 6 0 -1.329036 0.155704 0.260539 25 6 0 -1.908225 -0.845695 1.099853 26 6 0 -2.196846 0.907105 -0.583364 27 6 0 -3.250365 -1.069559 1.104402 28 1 0 -1.257168 -1.435448 1.728087 29 6 0 -3.543434 0.682613 -0.591084 30 1 0 -1.789466 1.667115 -1.232104 31 6 0 -4.087932 -0.311442 0.256344 32 1 0 -3.699470 -1.825019 1.731560 33 1 0 -4.182366 1.259402 -1.239331 34 1 0 0.516946 -2.427771 -0.927511 35 17 0 -0.661963 -3.949097 -0.489855 36 1 0 1.936486 0.600747 -2.096796 37 8 0 -5.373664 -0.601163 0.315900 38 6 0 -6.317913 0.096534 -0.518310 39 1 0 -7.282880 -0.333781 -0.277290 40 1 0 -6.313523 1.159813 -0.286699 41 1 0 -6.086210 -0.067910 -1.568851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389590 0.000000 3 C 2.404633 1.401888 0.000000 4 C 2.785263 2.428740 1.393205 0.000000 5 C 2.405574 2.790901 2.402888 1.389543 0.000000 6 C 1.391372 2.417750 2.780339 2.414313 1.391075 7 C 2.546680 1.507089 2.494242 3.788084 4.297010 8 O 2.805190 2.428407 3.711992 4.853166 5.037035 9 C 3.626898 3.370519 4.615638 5.736087 5.874541 10 C 3.718871 3.220688 4.175592 5.275500 5.580716 11 C 3.623871 2.596462 3.216911 4.501398 5.152148 12 C 4.034867 2.950138 2.981063 4.074512 4.911822 13 O 3.613114 2.340229 1.355168 2.417102 3.665047 14 H 1.080324 2.131194 3.379670 3.865542 3.388795 15 H 3.865954 3.401236 2.140403 1.080854 2.158781 16 H 3.387962 3.872743 3.381225 2.138973 1.081846 17 H 4.785774 4.266077 5.110059 6.209390 6.564459 18 H 3.286780 3.069852 3.985002 4.860612 4.989322 19 H 3.695297 3.840463 5.173107 6.126712 6.020379 20 H 4.546735 3.458509 4.003346 5.355521 6.103522 21 H 2.147441 3.394917 3.861445 3.393934 2.149535 22 H 4.635009 4.252112 5.429482 6.640168 6.874961 23 H 3.528532 2.648562 2.538721 3.362787 4.089812 24 C 5.380267 4.241282 4.002279 4.994510 5.988534 25 C 6.038852 5.004172 4.469065 5.129275 6.144188 26 C 6.392842 5.180049 5.053343 6.177185 7.218701 27 C 7.388507 6.315920 5.709075 6.321559 7.395300 28 H 5.628281 4.748391 4.111761 4.518811 5.440429 29 C 7.684617 6.458866 6.179254 7.201023 8.313910 30 H 6.304929 5.096824 5.195294 6.452069 7.434844 31 C 8.129347 6.955498 6.465989 7.270311 8.399489 32 H 8.040818 7.040284 6.317781 6.734261 7.778918 33 H 8.488619 7.240398 7.031387 8.118945 9.243817 34 H 4.352389 3.195438 1.965976 2.520568 3.890909 35 Cl 6.074541 5.058529 3.745830 3.734028 5.038283 36 H 3.281830 2.128757 2.713264 4.049987 4.747722 37 O 9.423219 8.246993 7.689500 8.422004 9.576954 38 C 10.394037 9.164737 8.692145 9.539678 10.724431 39 H 11.338711 10.121018 9.578929 10.346985 11.540392 40 H 10.457058 9.266885 8.952404 9.883562 11.003621 41 H 10.297548 9.004099 8.505532 9.404157 10.647129 6 7 8 9 10 6 C 0.000000 7 C 3.819780 0.000000 8 O 4.194169 1.423979 0.000000 9 C 4.970167 2.361037 1.433270 0.000000 10 C 4.920092 2.397135 2.363877 1.523056 0.000000 11 C 4.800628 1.567186 2.365977 2.373548 1.548787 12 C 4.901504 2.579615 3.671214 3.685544 2.476588 13 O 4.133643 2.709740 4.116187 4.946444 4.361887 14 H 2.151226 2.748974 2.430740 3.101798 3.540308 15 H 3.400746 4.634447 5.807335 6.679395 6.106229 16 H 2.148531 5.378708 6.092423 6.905335 6.587138 17 H 5.944517 3.367592 3.293379 2.191829 1.086830 18 H 4.304952 2.775037 2.835231 2.168799 1.089486 19 H 4.935953 3.161517 2.062388 1.089644 2.186477 20 H 5.773067 2.159021 2.747732 2.691067 2.159273 21 H 1.081108 4.691760 4.820448 5.494578 5.569041 22 H 6.003369 3.005614 2.067079 1.092704 2.170806 23 H 4.164591 2.843739 3.929826 4.018783 2.816542 24 C 6.158854 3.803120 4.895985 4.805979 3.530370 25 C 6.548943 4.919977 6.083658 6.011740 4.640689 26 C 7.317820 4.387062 5.332511 5.156494 4.052451 27 C 7.878482 6.146157 7.302453 7.178090 5.802211 28 H 5.939052 4.981278 6.157618 6.151260 4.780865 29 C 8.533084 5.729681 6.691265 6.481797 5.348077 30 H 7.377754 4.036191 4.799014 4.600967 3.736870 31 C 8.789159 6.497768 7.575496 7.391809 6.109711 32 H 8.379910 7.032369 8.216611 8.106310 6.696289 33 H 9.414046 6.360330 7.218628 6.973604 5.969789 34 H 4.634483 3.688221 5.098788 5.861416 5.133776 35 Cl 6.074603 5.615508 7.029644 7.675739 6.753236 36 H 4.448613 1.090708 2.047716 3.136472 3.295286 37 O 10.036996 7.802490 8.879858 8.675793 7.392692 38 C 11.119177 8.534164 9.525690 9.284272 8.111256 39 H 12.001789 9.555298 10.574189 10.331678 9.124333 40 H 11.270580 8.517668 9.380556 8.993583 7.842270 41 H 11.057759 8.318217 9.331223 9.215102 8.157146 11 12 13 14 15 11 C 0.000000 12 C 1.462050 0.000000 13 O 3.038993 2.593586 0.000000 14 H 3.805627 4.503617 4.469475 0.000000 15 H 5.200691 4.553768 2.669519 4.946181 0.000000 16 H 6.197352 5.855335 4.548874 4.286870 2.481811 17 H 2.200915 2.887550 5.134670 4.578137 6.972070 18 H 2.180364 2.628897 4.422295 3.160473 5.714316 19 H 3.320279 4.493006 5.717556 2.921869 7.132923 20 H 1.086812 2.121948 3.547189 4.653781 5.980866 21 H 5.670621 5.838700 5.214552 2.480791 4.296679 22 H 2.840153 4.229096 5.564552 4.101088 7.541792 23 H 2.160916 1.082732 2.540731 4.128507 3.861651 24 C 2.553878 1.380163 3.249021 5.883168 5.229960 25 C 3.815622 2.414270 3.763464 6.673548 5.131201 26 C 3.066121 2.470306 4.119286 6.782389 6.404158 27 C 4.975996 3.666441 4.857431 8.023625 6.180575 28 H 4.077474 2.619163 3.663216 6.340034 4.478041 29 C 4.429642 3.707318 5.137963 8.118651 7.274664 30 H 2.769508 2.730960 4.312171 6.564451 6.801680 31 C 5.232800 4.177381 5.456294 8.677628 7.182335 32 H 5.926915 4.549384 5.533273 8.733227 6.463234 33 H 5.085079 4.586561 5.944391 8.858970 8.206999 34 H 3.828620 3.059152 1.002106 5.287199 2.355438 35 Cl 5.506709 4.411329 2.972094 7.066660 3.016890 36 H 2.164070 3.066386 2.562269 3.561865 4.759945 37 O 6.543123 5.492975 6.640874 9.989968 8.234970 38 C 7.259251 6.413437 7.566240 10.894152 9.389352 39 H 8.287799 7.374733 8.452713 11.872047 10.121749 40 H 7.148011 6.432482 7.889251 10.858766 9.843815 41 H 7.158327 6.415800 7.293252 10.811616 9.240085 16 17 18 19 20 16 H 0.000000 17 H 7.545540 0.000000 18 H 5.923336 1.770336 0.000000 19 H 6.984512 2.753160 2.408310 0.000000 20 H 7.158266 2.446026 3.056694 3.756925 0.000000 21 H 2.479199 6.565045 4.872538 5.253373 6.650220 22 H 7.923230 2.416414 3.050691 1.775933 2.728323 23 H 4.967245 3.373472 2.532163 4.633567 3.061783 24 C 6.853094 3.583466 3.774951 5.666273 2.725920 25 C 6.844490 4.678049 4.617938 6.769327 4.136170 26 C 8.128868 3.867892 4.599230 6.121578 2.691308 27 C 8.036787 5.680081 5.858792 7.972120 5.098249 28 H 6.041781 4.962296 4.518851 6.792644 4.636236 29 C 9.160118 5.039011 5.850423 7.434229 4.015382 30 H 8.414758 3.533129 4.500854 5.622169 2.052298 31 C 9.127210 5.841786 6.396978 8.276138 5.056609 32 H 8.301440 6.587933 6.634290 8.847446 6.129791 33 H 10.119849 5.572982 6.595609 7.954929 4.476237 34 H 4.606574 5.826064 5.111085 6.619006 4.310076 35 Cl 5.428298 7.295788 6.637217 8.421047 5.925845 36 H 5.805785 4.140633 3.813185 4.013300 2.309775 37 O 10.249882 7.059927 7.675054 9.558395 6.316595 38 C 11.453723 7.687336 8.543003 10.213703 6.833670 39 H 12.216502 8.690287 9.507022 11.245720 7.898287 40 H 11.784726 7.292141 8.327429 9.894380 6.659763 41 H 11.402853 7.816862 8.672707 10.202223 6.639784 21 22 23 24 25 21 H 0.000000 22 H 6.538711 0.000000 23 H 5.075836 4.769457 0.000000 24 C 7.115826 5.153497 2.097957 0.000000 25 C 7.482583 6.465082 2.557844 1.429233 0.000000 26 C 8.283908 5.206430 3.414563 1.424735 2.447209 27 C 8.816207 7.515632 3.916512 2.429996 1.360690 28 H 6.826842 6.763073 2.291917 2.165786 1.079982 29 C 9.511166 6.466620 4.528225 2.430320 2.805157 30 H 8.323187 4.469948 3.797318 2.173555 3.430210 31 C 9.758068 7.527483 4.731614 2.798169 2.397511 32 H 9.284746 8.503590 4.611947 3.421421 2.136981 33 H 10.394282 6.796775 5.487915 3.407236 3.882646 34 H 5.701351 6.484570 2.887910 3.390200 3.534773 35 Cl 7.069592 8.287767 4.152106 4.225810 3.702897 36 H 5.365333 3.506623 3.493972 4.052003 5.205052 37 O 11.005261 8.764489 6.006063 4.115207 3.561411 38 C 12.104689 9.210841 7.077862 5.049654 4.790783 39 H 12.983422 10.276848 7.970847 5.998092 5.571849 40 H 12.224763 8.836200 7.163568 5.113982 5.035002 41 H 12.077866 9.095718 7.152108 5.101703 5.018216 26 27 28 29 30 26 C 0.000000 27 C 2.804578 0.000000 28 H 3.422478 2.120305 0.000000 29 C 1.365194 2.455742 3.884810 0.000000 30 H 1.079090 3.883667 4.321107 2.111054 0.000000 31 C 2.401286 1.412608 3.382698 1.415189 3.378329 32 H 3.883459 1.079696 2.473180 3.421585 4.962501 33 H 2.120542 3.433041 4.962316 1.077564 2.427396 34 H 4.313294 4.490661 3.344307 5.125852 4.709608 35 Cl 5.093850 4.187268 3.404698 5.455810 5.776161 36 H 4.412342 6.319890 5.382867 5.683607 3.970838 37 O 3.629838 2.312905 4.431235 2.412560 4.515293 38 C 4.200530 3.660986 5.744946 2.836639 4.845932 39 H 5.244160 4.325693 6.445496 3.887799 5.923921 40 H 4.135081 4.035864 6.030047 2.827325 4.649541 41 H 4.129043 4.023878 6.004965 2.825779 4.646043 31 32 33 34 35 31 C 0.000000 32 H 2.148972 0.000000 33 H 2.171063 4.309645 0.000000 34 H 5.204351 5.021168 5.981306 0.000000 35 Cl 5.052387 4.321208 6.331147 1.973778 0.000000 36 H 6.531690 7.232196 6.213648 3.543197 5.480445 37 O 1.319315 2.510944 2.701784 6.291411 5.835926 38 C 2.395693 3.951015 2.536276 7.297593 6.953971 39 H 3.239283 4.370366 3.616205 8.102152 7.546671 40 H 2.722635 4.451501 2.336505 7.741880 7.621179 41 H 2.717307 4.435839 2.344134 7.041444 6.756501 36 37 38 39 40 36 H 0.000000 37 O 7.791276 0.000000 38 C 8.419083 1.440241 0.000000 39 H 9.443551 2.017045 1.083707 0.000000 40 H 8.464730 2.085065 1.088221 1.780608 0.000000 41 H 8.067805 2.084314 1.088285 1.780684 1.789661 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3880302 0.1580226 0.1208180 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1898.5799423647 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1898.4885256918 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53914 LenP2D= 109293. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.93D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000353 -0.001062 -0.000763 Rot= 1.000000 0.000782 0.000017 -0.000121 Ang= 0.09 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26730675. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 2983. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2985 2895. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 2983. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2985 2895. Error on total polarization charges = 0.01956 SCF Done: E(RB3LYP) = -1383.68760645 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.58681637D+02 **** Warning!!: The smallest alpha delta epsilon is 0.95601429D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53914 LenP2D= 109293. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 39 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 42 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 120 vectors produced by pass 0 Test12= 7.35D-14 1.00D-09 XBig12= 1.34D-01 1.78D-01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 7.35D-14 1.00D-09 XBig12= 2.98D-02 4.05D-02. 120 vectors produced by pass 2 Test12= 7.35D-14 1.00D-09 XBig12= 3.99D-04 2.03D-03. 120 vectors produced by pass 3 Test12= 7.35D-14 1.00D-09 XBig12= 2.35D-06 1.39D-04. 120 vectors produced by pass 4 Test12= 7.35D-14 1.00D-09 XBig12= 6.91D-09 7.95D-06. 119 vectors produced by pass 5 Test12= 7.35D-14 1.00D-09 XBig12= 2.11D-11 3.73D-07. 47 vectors produced by pass 6 Test12= 7.35D-14 1.00D-09 XBig12= 4.73D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 766 with 126 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41703 -19.20867 -19.14889 -19.14138 -10.29522 Alpha occ. eigenvalues -- -10.25696 -10.24723 -10.24220 -10.23717 -10.22783 Alpha occ. eigenvalues -- -10.22681 -10.22196 -10.22096 -10.21372 -10.21136 Alpha occ. eigenvalues -- -10.20528 -10.19565 -10.18256 -10.17868 -10.17801 Alpha occ. eigenvalues -- -10.17322 -10.17150 -9.34979 -7.10611 -7.10540 Alpha occ. eigenvalues -- -7.10535 -1.12131 -1.05813 -1.05295 -0.90617 Alpha occ. eigenvalues -- -0.86222 -0.85170 -0.80393 -0.79788 -0.78664 Alpha occ. eigenvalues -- -0.75487 -0.74428 -0.73075 -0.70899 -0.69087 Alpha occ. eigenvalues -- -0.65804 -0.63828 -0.62947 -0.61203 -0.60701 Alpha occ. eigenvalues -- -0.57840 -0.57113 -0.54672 -0.54577 -0.52861 Alpha occ. eigenvalues -- -0.51370 -0.50458 -0.49813 -0.48803 -0.47869 Alpha occ. eigenvalues -- -0.47765 -0.46760 -0.45323 -0.44519 -0.44336 Alpha occ. eigenvalues -- -0.43493 -0.43209 -0.42739 -0.42091 -0.41511 Alpha occ. eigenvalues -- -0.40242 -0.39569 -0.38825 -0.37801 -0.37384 Alpha occ. eigenvalues -- -0.36848 -0.36216 -0.35785 -0.34677 -0.34243 Alpha occ. eigenvalues -- -0.33992 -0.30275 -0.28317 -0.27542 -0.25928 Alpha occ. eigenvalues -- -0.25548 -0.25000 -0.24916 -0.23145 Alpha virt. eigenvalues -- -0.13585 -0.04379 -0.01914 -0.00777 -0.00352 Alpha virt. eigenvalues -- 0.03242 0.04143 0.04519 0.05013 0.05619 Alpha virt. eigenvalues -- 0.06552 0.07319 0.07597 0.08511 0.08611 Alpha virt. eigenvalues -- 0.09232 0.09608 0.09829 0.10454 0.10971 Alpha virt. eigenvalues -- 0.11264 0.11624 0.12192 0.12334 0.13017 Alpha virt. eigenvalues -- 0.13349 0.14176 0.14355 0.14926 0.15521 Alpha virt. eigenvalues -- 0.16547 0.16746 0.17267 0.17855 0.18357 Alpha virt. eigenvalues -- 0.18812 0.19563 0.19882 0.20118 0.20358 Alpha virt. eigenvalues -- 0.21104 0.21343 0.21431 0.21959 0.22767 Alpha virt. eigenvalues -- 0.22887 0.23290 0.23646 0.24448 0.24729 Alpha virt. eigenvalues -- 0.25004 0.25666 0.26046 0.27006 0.27179 Alpha virt. eigenvalues -- 0.27679 0.28018 0.28386 0.29167 0.29458 Alpha virt. eigenvalues -- 0.30423 0.30483 0.31040 0.32036 0.32381 Alpha virt. eigenvalues -- 0.32541 0.33432 0.33491 0.33805 0.34120 Alpha virt. eigenvalues -- 0.34830 0.35058 0.35258 0.35430 0.36177 Alpha virt. eigenvalues -- 0.36533 0.36940 0.37342 0.37768 0.38230 Alpha virt. eigenvalues -- 0.38554 0.38825 0.39355 0.39566 0.39797 Alpha virt. eigenvalues -- 0.40266 0.40494 0.40847 0.41148 0.41563 Alpha virt. eigenvalues -- 0.42241 0.42469 0.42902 0.42969 0.43409 Alpha virt. eigenvalues -- 0.43970 0.44232 0.44614 0.44878 0.45217 Alpha virt. eigenvalues -- 0.45574 0.45988 0.46379 0.46621 0.47217 Alpha virt. eigenvalues -- 0.47524 0.47631 0.48032 0.48338 0.49095 Alpha virt. eigenvalues -- 0.49177 0.49474 0.50183 0.50344 0.51117 Alpha virt. eigenvalues -- 0.51616 0.51967 0.52640 0.53451 0.53943 Alpha virt. eigenvalues -- 0.54142 0.55249 0.55608 0.57166 0.58043 Alpha virt. eigenvalues -- 0.58203 0.58690 0.59675 0.59841 0.60322 Alpha virt. eigenvalues -- 0.60641 0.61300 0.61687 0.62056 0.62348 Alpha virt. eigenvalues -- 0.63321 0.64069 0.64737 0.64914 0.66015 Alpha virt. eigenvalues -- 0.66484 0.66961 0.67215 0.67698 0.68000 Alpha virt. eigenvalues -- 0.68146 0.68838 0.69402 0.70796 0.71238 Alpha virt. eigenvalues -- 0.71922 0.72132 0.72891 0.73508 0.74302 Alpha virt. eigenvalues -- 0.74433 0.75195 0.75920 0.76398 0.77032 Alpha virt. eigenvalues -- 0.77513 0.78326 0.78928 0.79069 0.79851 Alpha virt. eigenvalues -- 0.80146 0.81160 0.81512 0.82165 0.83127 Alpha virt. eigenvalues -- 0.83506 0.84433 0.85035 0.85830 0.86524 Alpha virt. eigenvalues -- 0.87005 0.87778 0.88195 0.89222 0.89766 Alpha virt. eigenvalues -- 0.90448 0.90998 0.91676 0.92025 0.92481 Alpha virt. eigenvalues -- 0.92937 0.93615 0.94643 0.94702 0.95124 Alpha virt. eigenvalues -- 0.95430 0.96054 0.96516 0.97201 0.97677 Alpha virt. eigenvalues -- 0.98008 0.98980 0.99435 0.99734 1.00254 Alpha virt. eigenvalues -- 1.00514 1.01404 1.02017 1.02370 1.03521 Alpha virt. eigenvalues -- 1.04265 1.04566 1.04790 1.05112 1.06472 Alpha virt. eigenvalues -- 1.06900 1.07523 1.07923 1.08432 1.08723 Alpha virt. eigenvalues -- 1.09403 1.10680 1.10966 1.11967 1.12986 Alpha virt. eigenvalues -- 1.13389 1.14204 1.15453 1.15517 1.16781 Alpha virt. eigenvalues -- 1.17037 1.17487 1.18138 1.18682 1.19195 Alpha virt. eigenvalues -- 1.19417 1.20011 1.20969 1.21443 1.21944 Alpha virt. eigenvalues -- 1.22108 1.23612 1.24003 1.24654 1.25313 Alpha virt. eigenvalues -- 1.25610 1.26909 1.27136 1.27869 1.29333 Alpha virt. eigenvalues -- 1.29714 1.30123 1.30444 1.31341 1.31834 Alpha virt. eigenvalues -- 1.32146 1.32857 1.33114 1.34106 1.34311 Alpha virt. eigenvalues -- 1.35099 1.35476 1.35516 1.36446 1.36814 Alpha virt. eigenvalues -- 1.37744 1.38150 1.38810 1.38975 1.39385 Alpha virt. eigenvalues -- 1.40032 1.40190 1.41328 1.42066 1.43175 Alpha virt. eigenvalues -- 1.43597 1.44021 1.44330 1.45266 1.45350 Alpha virt. eigenvalues -- 1.45838 1.47436 1.47521 1.48014 1.49262 Alpha virt. eigenvalues -- 1.49574 1.50313 1.50576 1.51550 1.52235 Alpha virt. eigenvalues -- 1.52552 1.52909 1.53085 1.54196 1.54988 Alpha virt. eigenvalues -- 1.55403 1.56574 1.57423 1.57636 1.58243 Alpha virt. eigenvalues -- 1.59311 1.59579 1.59853 1.61692 1.62459 Alpha virt. eigenvalues -- 1.63482 1.64183 1.64390 1.65066 1.65633 Alpha virt. eigenvalues -- 1.66459 1.67190 1.67741 1.68038 1.69346 Alpha virt. eigenvalues -- 1.70335 1.72354 1.72960 1.73431 1.73873 Alpha virt. eigenvalues -- 1.74521 1.76051 1.76996 1.77978 1.79036 Alpha virt. eigenvalues -- 1.80173 1.81099 1.81474 1.82394 1.83411 Alpha virt. eigenvalues -- 1.83887 1.84359 1.85197 1.85615 1.86712 Alpha virt. eigenvalues -- 1.87217 1.87949 1.88601 1.89881 1.90354 Alpha virt. eigenvalues -- 1.90548 1.91371 1.92969 1.93592 1.94278 Alpha virt. eigenvalues -- 1.96139 1.96885 1.97450 1.98275 1.99533 Alpha virt. eigenvalues -- 2.00332 2.00459 2.01811 2.03318 2.03410 Alpha virt. eigenvalues -- 2.04215 2.05050 2.06422 2.07337 2.08945 Alpha virt. eigenvalues -- 2.09591 2.10862 2.11344 2.11824 2.13072 Alpha virt. eigenvalues -- 2.14095 2.15002 2.15729 2.16440 2.16857 Alpha virt. eigenvalues -- 2.17299 2.18220 2.18490 2.19001 2.19487 Alpha virt. eigenvalues -- 2.21403 2.21797 2.22664 2.23136 2.24095 Alpha virt. eigenvalues -- 2.25085 2.26042 2.26928 2.27945 2.28185 Alpha virt. eigenvalues -- 2.29111 2.30751 2.31469 2.31799 2.33287 Alpha virt. eigenvalues -- 2.33886 2.34211 2.35393 2.36729 2.37116 Alpha virt. eigenvalues -- 2.37477 2.38540 2.40453 2.42010 2.42338 Alpha virt. eigenvalues -- 2.43514 2.45440 2.46438 2.48269 2.49592 Alpha virt. eigenvalues -- 2.50181 2.50410 2.52297 2.53789 2.54371 Alpha virt. eigenvalues -- 2.55218 2.56864 2.57606 2.58318 2.60288 Alpha virt. eigenvalues -- 2.61497 2.62064 2.62984 2.64249 2.64341 Alpha virt. eigenvalues -- 2.66093 2.66255 2.66599 2.67525 2.68453 Alpha virt. eigenvalues -- 2.68982 2.70491 2.70777 2.70997 2.72052 Alpha virt. eigenvalues -- 2.72384 2.73488 2.73583 2.74191 2.75201 Alpha virt. eigenvalues -- 2.76071 2.76278 2.76470 2.76974 2.77902 Alpha virt. eigenvalues -- 2.78499 2.78712 2.80072 2.80182 2.81342 Alpha virt. eigenvalues -- 2.82268 2.82741 2.83710 2.84236 2.84811 Alpha virt. eigenvalues -- 2.85062 2.85515 2.86050 2.86323 2.87033 Alpha virt. eigenvalues -- 2.87789 2.88645 2.89434 2.90006 2.90953 Alpha virt. eigenvalues -- 2.91492 2.92054 2.92573 2.93078 2.93429 Alpha virt. eigenvalues -- 2.95242 2.95637 2.96215 2.96420 2.97479 Alpha virt. eigenvalues -- 2.98084 2.98233 2.98606 2.99608 3.00472 Alpha virt. eigenvalues -- 3.01024 3.01235 3.01777 3.02423 3.03070 Alpha virt. eigenvalues -- 3.03214 3.03639 3.04099 3.04865 3.05167 Alpha virt. eigenvalues -- 3.05862 3.06335 3.06815 3.06991 3.07598 Alpha virt. eigenvalues -- 3.08294 3.09385 3.09973 3.10330 3.11020 Alpha virt. eigenvalues -- 3.12190 3.12445 3.13314 3.13512 3.13829 Alpha virt. eigenvalues -- 3.14653 3.15299 3.15925 3.16197 3.16654 Alpha virt. eigenvalues -- 3.17398 3.17569 3.18363 3.19684 3.20225 Alpha virt. eigenvalues -- 3.20415 3.21304 3.21539 3.22842 3.22874 Alpha virt. eigenvalues -- 3.23565 3.24509 3.24818 3.25312 3.26474 Alpha virt. eigenvalues -- 3.26954 3.27450 3.27642 3.28322 3.28802 Alpha virt. eigenvalues -- 3.29113 3.29526 3.30278 3.31184 3.31275 Alpha virt. eigenvalues -- 3.32513 3.33767 3.34194 3.34700 3.35244 Alpha virt. eigenvalues -- 3.35880 3.36478 3.37025 3.37624 3.38222 Alpha virt. eigenvalues -- 3.38667 3.39185 3.40127 3.41045 3.41563 Alpha virt. eigenvalues -- 3.42568 3.42963 3.43999 3.44782 3.44837 Alpha virt. eigenvalues -- 3.45123 3.45442 3.45869 3.46132 3.47389 Alpha virt. eigenvalues -- 3.48365 3.49073 3.49596 3.50248 3.50577 Alpha virt. eigenvalues -- 3.50939 3.51311 3.52175 3.52486 3.53062 Alpha virt. eigenvalues -- 3.53896 3.54723 3.55102 3.56292 3.56950 Alpha virt. eigenvalues -- 3.58036 3.58597 3.59399 3.59656 3.60491 Alpha virt. eigenvalues -- 3.61397 3.62008 3.62838 3.63517 3.64567 Alpha virt. eigenvalues -- 3.65003 3.66148 3.67283 3.67566 3.67919 Alpha virt. eigenvalues -- 3.68777 3.69148 3.70878 3.70998 3.71876 Alpha virt. eigenvalues -- 3.72048 3.73121 3.73578 3.74392 3.75791 Alpha virt. eigenvalues -- 3.76107 3.76872 3.77378 3.77656 3.78322 Alpha virt. eigenvalues -- 3.79384 3.79815 3.80178 3.80729 3.81508 Alpha virt. eigenvalues -- 3.81816 3.82315 3.83008 3.84308 3.85383 Alpha virt. eigenvalues -- 3.85664 3.86192 3.86345 3.86943 3.87065 Alpha virt. eigenvalues -- 3.87991 3.88577 3.88765 3.89828 3.90424 Alpha virt. eigenvalues -- 3.91247 3.91415 3.91893 3.92842 3.94303 Alpha virt. eigenvalues -- 3.95168 3.96217 3.96867 3.97516 3.97692 Alpha virt. eigenvalues -- 3.98365 3.99169 3.99873 4.00756 4.01954 Alpha virt. eigenvalues -- 4.02749 4.03067 4.04848 4.05054 4.05160 Alpha virt. eigenvalues -- 4.06419 4.07369 4.07776 4.08987 4.09351 Alpha virt. eigenvalues -- 4.09427 4.10144 4.10895 4.11820 4.12128 Alpha virt. eigenvalues -- 4.12869 4.13589 4.14266 4.15163 4.15919 Alpha virt. eigenvalues -- 4.16702 4.18157 4.18751 4.19468 4.19766 Alpha virt. eigenvalues -- 4.20560 4.20815 4.21340 4.22113 4.22893 Alpha virt. eigenvalues -- 4.23070 4.23924 4.24472 4.24796 4.25572 Alpha virt. eigenvalues -- 4.25726 4.27144 4.27774 4.28354 4.28621 Alpha virt. eigenvalues -- 4.29217 4.30042 4.30541 4.32028 4.32908 Alpha virt. eigenvalues -- 4.33640 4.34130 4.34325 4.35762 4.37359 Alpha virt. eigenvalues -- 4.38239 4.38305 4.38872 4.40158 4.42119 Alpha virt. eigenvalues -- 4.43767 4.44168 4.44840 4.45461 4.47352 Alpha virt. eigenvalues -- 4.47987 4.48618 4.49254 4.50521 4.52036 Alpha virt. eigenvalues -- 4.52320 4.52628 4.53156 4.53500 4.54954 Alpha virt. eigenvalues -- 4.56250 4.58113 4.59533 4.60682 4.61044 Alpha virt. eigenvalues -- 4.61463 4.63649 4.65245 4.65491 4.66347 Alpha virt. eigenvalues -- 4.67896 4.68662 4.68943 4.70044 4.70608 Alpha virt. eigenvalues -- 4.70800 4.71485 4.72494 4.72794 4.73749 Alpha virt. eigenvalues -- 4.74603 4.75860 4.76636 4.77473 4.80147 Alpha virt. eigenvalues -- 4.80916 4.81146 4.81630 4.83227 4.84999 Alpha virt. eigenvalues -- 4.87254 4.89220 4.89835 4.90315 4.90660 Alpha virt. eigenvalues -- 4.92022 4.93469 4.94084 4.95706 4.95933 Alpha virt. eigenvalues -- 4.96571 4.97016 4.98976 4.99715 5.00145 Alpha virt. eigenvalues -- 5.02161 5.02365 5.03674 5.04427 5.05925 Alpha virt. eigenvalues -- 5.07756 5.09732 5.11350 5.11681 5.13299 Alpha virt. eigenvalues -- 5.14229 5.14757 5.16617 5.17352 5.18470 Alpha virt. eigenvalues -- 5.19052 5.19461 5.21631 5.23266 5.24865 Alpha virt. eigenvalues -- 5.25762 5.26209 5.26587 5.29415 5.29628 Alpha virt. eigenvalues -- 5.30284 5.31406 5.31918 5.32466 5.34241 Alpha virt. eigenvalues -- 5.35423 5.36403 5.37415 5.38984 5.40288 Alpha virt. eigenvalues -- 5.42237 5.42752 5.44309 5.45502 5.48075 Alpha virt. eigenvalues -- 5.50676 5.51869 5.52305 5.53457 5.54557 Alpha virt. eigenvalues -- 5.54799 5.55707 5.57658 5.58816 5.60329 Alpha virt. eigenvalues -- 5.61447 5.63998 5.64618 5.66258 5.68598 Alpha virt. eigenvalues -- 5.69546 5.70950 5.73272 5.75261 5.76583 Alpha virt. eigenvalues -- 5.79499 5.81867 5.84489 5.87412 5.89272 Alpha virt. eigenvalues -- 5.93339 5.95321 5.99373 6.00779 6.05901 Alpha virt. eigenvalues -- 6.06797 6.09568 6.10156 6.20170 6.20911 Alpha virt. eigenvalues -- 6.25450 6.31654 6.32494 6.42054 6.43332 Alpha virt. eigenvalues -- 6.49553 6.58326 6.66416 6.68148 6.78633 Alpha virt. eigenvalues -- 6.81723 6.84383 6.85960 6.90455 6.90571 Alpha virt. eigenvalues -- 6.91443 6.92706 7.15716 7.17326 7.25617 Alpha virt. eigenvalues -- 7.28424 7.41251 7.47060 7.48884 7.57380 Alpha virt. eigenvalues -- 8.13079 8.13268 8.16940 8.19605 8.27231 Alpha virt. eigenvalues -- 10.78282 10.82025 10.96814 22.66289 22.79984 Alpha virt. eigenvalues -- 23.01648 23.06129 23.11721 23.13863 23.14756 Alpha virt. eigenvalues -- 23.20180 23.22341 23.25760 23.27822 23.32350 Alpha virt. eigenvalues -- 23.35527 23.41141 23.48867 23.55481 24.02336 Alpha virt. eigenvalues -- 24.05871 24.81767 44.24373 44.31261 44.42187 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.336801 0.015148 0.266769 -0.275729 0.145043 0.300497 2 C 0.015148 6.456054 -0.469104 0.348743 -0.297599 0.158948 3 C 0.266769 -0.469104 5.917382 -0.028692 0.306117 -0.284120 4 C -0.275729 0.348743 -0.028692 5.502060 0.119899 0.171658 5 C 0.145043 -0.297599 0.306117 0.119899 5.265491 0.277615 6 C 0.300497 0.158948 -0.284120 0.171658 0.277615 5.161767 7 C -0.060909 0.258919 -0.070337 0.007260 -0.004403 0.006138 8 O 0.034711 -0.130549 0.007259 -0.000583 0.000506 0.001405 9 C -0.010863 0.029932 0.001278 0.000266 -0.000209 -0.000146 10 C 0.005161 -0.035967 0.004256 -0.000885 0.000521 -0.000712 11 C 0.039401 -0.043070 -0.054100 0.002145 -0.001553 0.002753 12 C -0.011692 -0.000048 -0.014495 0.000387 0.000850 -0.001287 13 O 0.004897 -0.165708 0.375645 -0.078790 0.012139 -0.001912 14 H 0.438428 -0.067159 0.017358 -0.007516 0.013508 -0.036150 15 H -0.013799 0.045955 -0.114011 0.455164 -0.079086 0.025205 16 H 0.009607 -0.004617 0.012092 -0.037538 0.427245 -0.037847 17 H -0.000215 0.000585 -0.000002 -0.000013 0.000003 -0.000004 18 H 0.001831 -0.000782 0.001934 -0.000072 -0.000057 0.000541 19 H -0.002441 0.008792 -0.000398 0.000051 -0.000051 -0.000348 20 H -0.000927 0.010836 -0.000819 0.000102 -0.000010 0.000027 21 H -0.044401 0.012296 -0.004923 0.012201 -0.039912 0.434250 22 H 0.000937 -0.003104 0.000379 -0.000020 0.000006 0.000027 23 H -0.002761 0.014387 -0.009338 0.005631 -0.001117 0.001014 24 C 0.002242 -0.036924 0.026910 -0.003196 0.001161 -0.000792 25 C -0.000127 0.001289 -0.001843 0.000165 -0.000059 0.000061 26 C -0.000077 -0.000348 0.001819 0.000319 -0.000029 0.000006 27 C 0.000051 -0.000981 0.000447 -0.000356 0.000081 -0.000021 28 H -0.000103 -0.000275 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0.000000 8 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 9 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 C -0.000000 0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000000 -0.000000 -0.000000 0.000001 12 C 0.000068 0.000072 -0.000001 0.000006 -0.000005 13 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 0.000000 0.000000 17 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 -0.000000 0.000000 0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.002030 0.000695 -0.000077 0.000353 0.000169 25 C 0.001410 -0.000232 0.000112 -0.000354 -0.000108 26 C 0.013328 -0.005730 0.000501 -0.002409 -0.001512 27 C -0.049410 0.001724 -0.001099 0.002495 0.001499 28 H -0.000139 0.000024 0.000000 -0.000002 -0.000002 29 C -0.081377 -0.007542 -0.000892 0.004246 0.003692 30 H -0.000063 -0.000068 0.000002 -0.000026 -0.000002 31 C 0.405532 -0.054855 0.003117 -0.008074 -0.007463 32 H 0.010463 -0.000453 -0.000213 0.000157 0.000125 33 H -0.007624 0.003476 -0.000493 0.001398 0.001045 34 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000001 -0.000007 0.000000 0.000000 -0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.807703 0.229734 -0.027109 -0.036219 -0.035994 38 C 0.229734 4.764368 0.404152 0.409121 0.409833 39 H -0.027109 0.404152 0.516464 -0.018734 -0.018476 40 H -0.036219 0.409121 -0.018734 0.538831 -0.031422 41 H -0.035994 0.409833 -0.018476 -0.031422 0.536734 Mulliken charges: 1 1 C -0.181942 2 C -0.044034 3 C 0.143045 4 C -0.174092 5 C -0.143977 6 C -0.178869 7 C 0.224416 8 O -0.374051 9 C 0.015497 10 C -0.179580 11 C 0.035095 12 C 0.076578 13 O -0.390430 14 H 0.148863 15 H 0.108038 16 H 0.148402 17 H 0.111935 18 H 0.104038 19 H 0.097641 20 H 0.083129 21 H 0.145204 22 H 0.096113 23 H 0.175190 24 C -0.001141 25 C -0.054327 26 C -0.142035 27 C -0.186757 28 H 0.135492 29 C -0.147679 30 H 0.161690 31 C 0.314033 32 H 0.153392 33 H 0.154945 34 H 0.231299 35 Cl -0.824706 36 H 0.116907 37 O -0.228269 38 C -0.154313 39 H 0.142746 40 H 0.140631 41 H 0.141886 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033079 2 C -0.044034 3 C 0.143045 4 C -0.066054 5 C 0.004424 6 C -0.033665 7 C 0.341323 8 O -0.374051 9 C 0.209251 10 C 0.036393 11 C 0.118224 12 C 0.251767 13 O -0.159131 24 C -0.001141 25 C 0.081164 26 C 0.019654 27 C -0.033366 29 C 0.007266 31 C 0.314033 35 Cl -0.824706 37 O -0.228269 38 C 0.270950 APT charges: 1 1 C -0.783372 2 C -0.092217 3 C -0.317287 4 C -0.450761 5 C -0.704862 6 C -0.761757 7 C -0.285070 8 O -0.183020 9 C -1.031782 10 C -0.560209 11 C -0.352064 12 C 0.031547 13 O -0.518776 14 H 0.623557 15 H 0.445970 16 H 1.037908 17 H 0.393206 18 H 0.266302 19 H 0.708926 20 H 0.316934 21 H 1.087164 22 H 0.515199 23 H 0.320465 24 C -0.352389 25 C -0.547417 26 C -0.624467 27 C -0.519930 28 H 0.262216 29 C -0.424880 30 H 0.356334 31 C -0.037015 32 H 0.790502 33 H 0.823841 34 H 0.279153 35 Cl -0.728743 36 H 0.367878 37 O 0.322872 38 C -1.369261 39 H 1.204778 40 H 0.311338 41 H 0.179190 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.159815 2 C -0.092217 3 C -0.317287 4 C -0.004791 5 C 0.333046 6 C 0.325407 7 C 0.082808 8 O -0.183020 9 C 0.192343 10 C 0.099299 11 C -0.035130 12 C 0.352012 13 O -0.239623 24 C -0.352389 25 C -0.285202 26 C -0.268133 27 C 0.270572 29 C 0.398962 31 C -0.037015 35 Cl -0.728743 37 O 0.322872 38 C 0.326045 Electronic spatial extent (au): = 8825.6887 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.6083 Y= 17.1268 Z= 3.2890 Tot= 19.4486 Quadrupole moment (field-independent basis, Debye-Ang): XX= -89.4838 YY= -180.4230 ZZ= -136.7050 XY= -13.9914 XZ= 13.9507 YZ= -11.2724 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 46.0535 YY= -44.8857 ZZ= -1.1678 XY= -13.9914 XZ= 13.9507 YZ= -11.2724 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -372.3752 YYY= 435.4885 ZZZ= 27.8339 XYY= 39.3955 XXY= 89.9410 XXZ= 2.3081 XZZ= -28.8714 YZZ= 67.0233 YYZ= 50.2949 XYZ= 20.1241 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5925.2966 YYYY= -4125.3577 ZZZZ= -593.4775 XXXY= -169.7514 XXXZ= 419.0011 YYYX= -178.9131 YYYZ= -87.1623 ZZZX= -29.4806 ZZZY= 34.8209 XXYY= -1851.6615 XXZZ= -1408.0102 YYZZ= -669.6691 XXYZ= -24.2433 YYXZ= 16.9133 ZZXY= -7.7283 N-N= 1.898488525692D+03 E-N=-7.042378317843D+03 KE= 1.378344531428D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 594.135 32.714 367.389 29.011 -35.165 282.914 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53914 LenP2D= 109293. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005163 0.000018661 -0.000025320 2 6 -0.000004699 -0.000002293 -0.000011325 3 6 0.000007048 -0.000003663 0.000014919 4 6 0.000023147 0.000015813 0.000026902 5 6 0.000021113 0.000039321 0.000012070 6 6 0.000006558 0.000037009 -0.000013065 7 6 -0.000014537 -0.000005987 -0.000026346 8 8 -0.000110131 0.000076823 0.000018345 9 6 0.000075005 -0.000012799 -0.000036730 10 6 0.000018128 -0.000039890 0.000006514 11 6 -0.000006395 0.000005478 0.000009459 12 6 -0.000013608 -0.000004557 0.000000551 13 8 0.000008909 -0.000033172 0.000026889 14 1 -0.000013116 0.000017916 -0.000044944 15 1 0.000033625 0.000012646 0.000045772 16 1 0.000031917 0.000050788 0.000022664 17 1 0.000053895 -0.000037863 0.000027174 18 1 0.000018554 -0.000043640 -0.000021531 19 1 -0.000003577 -0.000112969 -0.000058015 20 1 -0.000001398 0.000007014 0.000026475 21 1 0.000008209 0.000055353 -0.000023922 22 1 0.000076974 -0.000059313 0.000092020 23 1 -0.000016990 -0.000010285 -0.000006754 24 6 -0.000016161 -0.000003132 -0.000005305 25 6 -0.000013048 -0.000010261 -0.000020273 26 6 -0.000007874 0.000008390 0.000002798 27 6 -0.000020558 -0.000007845 -0.000026864 28 1 -0.000021353 -0.000019585 -0.000030538 29 6 -0.000013732 0.000010792 -0.000000254 30 1 -0.000009510 0.000012332 0.000015909 31 6 -0.000011796 0.000004691 -0.000014913 32 1 -0.000018261 -0.000012011 -0.000038500 33 1 -0.000006337 0.000020553 0.000008708 34 1 0.000016696 -0.000025725 0.000032749 35 17 0.000032484 -0.000036931 0.000057855 36 1 -0.000038079 -0.000025610 0.000001614 37 8 -0.000017725 0.000012045 -0.000024612 38 6 -0.000010508 0.000026701 -0.000009142 39 1 -0.000013940 0.000024756 -0.000013524 40 1 -0.000008330 0.000011553 0.000005873 41 1 -0.000015435 0.000038896 -0.000003381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112969 RMS 0.000030809 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 40 Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09988 NET REACTION COORDINATE UP TO THIS POINT = 6.99385 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.039980 -0.180002 0.291678 2 6 0 2.836103 -0.297146 -0.392372 3 6 0 2.217194 -1.552813 -0.466720 4 6 0 2.792713 -2.665825 0.142439 5 6 0 3.997642 -2.526326 0.820281 6 6 0 4.624841 -1.287127 0.898345 7 6 0 2.158863 0.867226 -1.068296 8 8 0 2.986344 2.025693 -1.086939 9 6 0 2.483213 3.043302 -0.211700 10 6 0 1.383211 2.387766 0.613396 11 6 0 0.829345 1.349381 -0.393282 12 6 0 0.036424 0.333345 0.296977 13 8 0 1.032607 -1.597119 -1.123366 14 1 0 4.518403 0.787428 0.339754 15 1 0 2.289256 -3.620363 0.082306 16 1 0 4.445575 -3.392116 1.289475 17 1 0 0.618746 3.087920 0.939763 18 1 0 1.794705 1.883277 1.486930 19 1 0 3.301065 3.416259 0.404206 20 1 0 0.249474 1.870645 -1.150366 21 1 0 5.562186 -1.182868 1.426823 22 1 0 2.088077 3.866066 -0.812152 23 1 0 0.581350 -0.282496 1.001281 24 6 0 -1.331632 0.155089 0.259378 25 6 0 -1.911528 -0.848035 1.096199 26 6 0 -2.198901 0.908879 -0.583010 27 6 0 -3.253740 -1.071404 1.099653 28 1 0 -1.260944 -1.439769 1.723033 29 6 0 -3.545600 0.685180 -0.591509 30 1 0 -1.791009 1.670299 -1.229755 31 6 0 -4.090780 -0.310649 0.253394 32 1 0 -3.703381 -1.828221 1.724780 33 1 0 -4.184108 1.263958 -1.238396 34 1 0 0.519335 -2.433619 -0.920963 35 17 0 -0.655957 -3.956527 -0.478433 36 1 0 1.928222 0.595150 -2.098939 37 8 0 -5.376672 -0.599654 0.312183 38 6 0 -6.320515 0.101125 -0.519912 39 1 0 -7.285787 -0.329060 -0.279897 40 1 0 -6.315172 1.163738 -0.285327 41 1 0 -6.089150 -0.060588 -1.570940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389592 0.000000 3 C 2.404646 1.401883 0.000000 4 C 2.785186 2.428693 1.393231 0.000000 5 C 2.405504 2.790869 2.402935 1.389526 0.000000 6 C 1.391342 2.417767 2.780423 2.414310 1.391074 7 C 2.546530 1.507079 2.494371 3.788152 4.296979 8 O 2.806390 2.429109 3.712407 4.853782 5.037965 9 C 3.614776 3.363891 4.610865 5.728468 5.863382 10 C 3.708822 3.214221 4.170173 5.267569 5.570131 11 C 3.621652 2.595791 3.217802 4.501521 5.150917 12 C 4.036336 2.951427 2.982714 4.076277 4.913534 13 O 3.613150 2.340273 1.355136 2.417099 3.665054 14 H 1.080334 2.131301 3.379747 3.865475 3.388667 15 H 3.865870 3.401196 2.140417 1.080846 2.158728 16 H 3.387888 3.872706 3.381263 2.138958 1.081840 17 H 4.775371 4.260273 5.105843 6.202213 6.553700 18 H 3.275211 3.061132 3.975167 4.847474 4.974128 19 H 3.673113 3.826239 5.159939 6.108903 5.997722 20 H 4.544511 3.458977 4.007413 5.359008 6.104553 21 H 2.147419 3.394923 3.861520 3.393933 2.149551 22 H 4.625909 4.250657 5.431413 6.638777 6.868330 23 H 3.532161 2.650736 2.538645 3.362737 4.091282 24 C 5.382150 4.242559 4.004786 4.998145 5.992141 25 C 6.042679 5.005929 4.470545 5.132632 6.149072 26 C 6.393307 5.180937 5.057207 6.182313 7.222673 27 C 7.392277 6.317579 5.711076 6.325980 7.401174 28 H 5.633434 4.750402 4.111598 4.520357 5.445025 29 C 7.685673 6.459934 6.183363 7.207089 8.319100 30 H 6.303872 5.097275 5.199651 6.457198 7.437930 31 C 8.131899 6.956933 6.469318 7.276101 8.405543 32 H 8.045498 7.042115 6.319156 6.738295 7.785321 33 H 8.488921 7.241283 7.036075 8.125635 9.249078 34 H 4.352497 3.195519 1.965930 2.520514 3.890906 35 Cl 6.075115 5.058949 3.746061 3.734263 5.038662 36 H 3.282595 2.129040 2.713188 4.050319 4.748470 37 O 9.426020 8.248490 7.692983 8.428328 9.583735 38 C 10.396036 9.166163 8.696598 9.547023 10.731449 39 H 11.341159 10.122565 9.583273 10.354467 11.547906 40 H 10.457904 9.267766 8.956217 9.889495 11.008773 41 H 10.299654 9.005838 8.511250 9.413311 10.655570 6 7 8 9 10 6 C 0.000000 7 C 3.819680 0.000000 8 O 4.195331 1.423769 0.000000 9 C 4.956954 2.360988 1.433427 0.000000 10 C 4.908584 2.396198 2.364798 1.523324 0.000000 11 C 4.798465 1.567079 2.364573 2.374368 1.548681 12 C 4.903177 2.579485 3.671687 3.686379 2.476813 13 O 4.133709 2.710070 4.116209 4.946605 4.361029 14 H 2.151077 2.748891 2.432274 3.087891 3.530637 15 H 3.400716 4.634581 5.807841 6.672968 6.099229 16 H 2.148511 5.378674 6.093386 6.893403 6.575880 17 H 5.932247 3.366859 3.292623 2.191825 1.086802 18 H 4.290403 2.773832 2.839909 2.169112 1.089449 19 H 4.911049 3.157603 2.063065 1.089642 2.186257 20 H 5.771705 2.158553 2.741992 2.691804 2.159545 21 H 1.081099 4.691600 4.821704 5.479539 5.556521 22 H 5.993027 3.010591 2.066244 1.092527 2.171265 23 H 4.167698 2.844918 3.933496 4.018624 2.814913 24 C 6.161804 3.801764 4.894552 4.807986 3.532782 25 C 6.554088 4.918866 6.083876 6.013888 4.643147 26 C 7.319857 4.384900 5.328037 5.159053 4.055863 27 C 7.884104 6.144473 7.301495 7.180743 5.805482 28 H 5.945239 4.980845 6.159937 6.153034 4.782560 29 C 8.536145 5.727247 6.686457 6.484719 5.351988 30 H 7.378232 4.033917 4.792682 4.603319 3.740006 31 C 8.793834 6.495560 7.572362 7.394774 6.113561 32 H 8.386600 7.030833 8.216497 8.108985 6.699488 33 H 9.416543 6.357643 7.212390 6.976628 5.973870 34 H 4.634599 3.688542 5.098936 5.861445 5.132865 35 Cl 6.075199 5.616025 7.030191 7.676141 6.752804 36 H 4.449543 1.090618 2.047003 3.140563 3.296555 37 O 10.042234 7.800112 8.876374 8.678904 7.396717 38 C 11.123827 8.531559 9.520667 9.287466 8.115449 39 H 12.007048 9.552700 10.569430 10.334933 9.128562 40 H 11.273496 8.515294 9.375700 8.997209 7.846723 41 H 11.063063 8.315240 9.324774 9.217759 8.161002 11 12 13 14 15 11 C 0.000000 12 C 1.462022 0.000000 13 O 3.042400 2.595467 0.000000 14 H 3.802932 4.505126 4.469626 0.000000 15 H 5.201527 4.555562 2.669519 4.946110 0.000000 16 H 6.196014 5.857024 4.548864 4.286708 2.481747 17 H 2.200882 2.887898 5.135891 4.567232 6.966125 18 H 2.179946 2.628655 4.416740 3.152052 5.701544 19 H 3.319243 4.491518 5.710809 2.897727 7.116280 20 H 1.086804 2.122141 3.555195 4.649470 5.985930 21 H 5.667880 5.840334 5.214610 2.480578 4.296648 22 H 2.844919 4.233150 5.572904 4.087956 7.542357 23 H 2.160863 1.082704 2.538896 4.133128 3.860417 24 C 2.553843 1.380133 3.251436 5.884660 5.234140 25 C 3.815701 2.414319 3.762384 6.677647 5.134235 26 C 3.065992 2.470282 4.124882 6.781476 6.410946 27 C 4.976005 3.666441 4.857053 8.027385 6.185223 28 H 4.077677 2.619301 3.658842 6.346237 4.477822 29 C 4.429514 3.707303 5.143126 8.118242 7.282669 30 H 2.769283 2.730910 4.319739 6.561365 6.808904 31 C 5.232735 4.177373 5.458898 8.679359 7.189460 32 H 5.926967 4.549410 5.531269 8.738287 6.466930 33 H 5.084902 4.586535 5.950892 8.857277 8.216161 34 H 3.832185 3.061482 1.002073 5.287447 2.355319 35 Cl 5.510538 4.414030 2.972204 7.067428 3.016904 36 H 2.164639 3.063960 2.561232 3.562757 4.760118 37 O 6.543016 5.492934 6.643387 9.991860 8.242813 38 C 7.259110 6.413417 7.570773 10.894595 9.398952 39 H 8.287664 7.374709 8.456660 11.873054 10.131402 40 H 7.147744 6.432061 7.893954 10.858117 9.851851 41 H 7.158244 6.416148 7.299361 10.811571 9.252183 16 17 18 19 20 16 H 0.000000 17 H 7.533777 0.000000 18 H 5.907273 1.770152 0.000000 19 H 6.960430 2.754898 2.406543 0.000000 20 H 7.159382 2.446786 3.056670 3.757369 0.000000 21 H 2.479206 6.550913 4.857857 5.225934 6.647613 22 H 7.915544 2.415295 3.050131 1.775723 2.734329 23 H 4.968404 3.371185 2.529557 4.629702 3.061984 24 C 6.857105 3.587255 3.777235 5.667282 2.725877 25 C 6.849998 4.681720 4.620487 6.770095 4.136207 26 C 8.133500 3.873783 4.602499 6.124637 2.690990 27 C 8.043705 5.685216 5.862330 7.974223 5.098111 28 H 6.046817 4.964546 4.520550 6.792072 4.636445 29 C 9.166315 5.045764 5.854417 7.438216 4.015001 30 H 8.418406 3.538839 4.503675 5.625604 2.051832 31 C 9.134455 5.848163 6.401083 8.279612 5.056322 32 H 8.309076 6.592835 6.637826 8.849336 6.129693 33 H 10.126233 5.580199 6.599786 7.959797 4.475765 34 H 4.606530 5.827485 5.104910 6.611745 4.318812 35 Cl 5.428599 7.297971 6.631116 8.413979 5.935253 36 H 5.806609 4.142746 3.812552 4.013613 2.311898 37 O 10.258142 7.066618 7.679429 9.562382 6.316244 38 C 11.462344 7.694475 8.547531 10.218557 6.833259 39 H 12.225796 8.697411 9.511648 11.250637 7.897884 40 H 11.791077 7.299490 8.332392 9.900572 6.659024 41 H 11.413215 7.823848 8.676656 10.206165 6.639631 21 22 23 24 25 21 H 0.000000 22 H 6.524889 0.000000 23 H 5.079418 4.771722 0.000000 24 C 7.118833 5.158870 2.097951 0.000000 25 C 7.488514 6.470038 2.557984 1.429268 0.000000 26 C 8.285488 5.213026 3.414549 1.424771 2.447258 27 C 8.822699 7.521211 3.916626 2.429989 1.360675 28 H 6.834387 6.767200 2.292216 2.165838 1.079968 29 C 9.513939 6.473410 4.528255 2.430362 2.805226 30 H 8.322707 4.476952 3.797238 2.173570 3.430247 31 C 9.763066 7.533831 4.731694 2.798187 2.397549 32 H 9.292793 8.508931 4.612118 3.421420 2.136964 33 H 10.396183 6.803893 5.487920 3.407278 3.882714 34 H 5.701476 6.492983 2.885516 3.394214 3.534419 35 Cl 7.070253 8.296629 4.149577 4.231582 3.703869 36 H 5.366381 3.518560 3.492233 4.047463 5.199555 37 O 11.010957 8.770933 6.006119 4.115188 3.561403 38 C 12.109377 9.217625 7.077919 5.049670 4.790813 39 H 12.988929 10.283565 7.970911 5.998098 5.571860 40 H 12.227415 8.842778 7.163028 5.113683 5.034672 41 H 12.083035 9.102825 7.152701 5.102015 5.018588 26 27 28 29 30 26 C 0.000000 27 C 2.804560 0.000000 28 H 3.422535 2.120267 0.000000 29 C 1.365178 2.455768 3.884864 0.000000 30 H 1.079081 3.883640 4.321163 2.111020 0.000000 31 C 2.401255 1.412635 3.382710 1.415188 3.378289 32 H 3.883435 1.079692 2.473135 3.421590 4.962468 33 H 2.120533 3.433070 4.962368 1.077562 2.427367 34 H 4.321494 4.491616 3.338839 5.134116 4.719660 35 Cl 5.105270 4.190795 3.398019 5.468845 5.789128 36 H 4.407903 6.313566 5.377652 5.678307 3.967884 37 O 3.629775 2.312898 4.431197 2.412526 4.515223 38 C 4.200494 3.661001 5.744948 2.836618 4.845886 39 H 5.244118 4.325695 6.445474 3.887774 5.923871 40 H 4.134883 4.035641 6.029676 2.827242 4.649366 41 H 4.129153 4.024098 6.005329 2.825792 4.646116 31 32 33 34 35 31 C 0.000000 32 H 2.148972 0.000000 33 H 2.171067 4.309650 0.000000 34 H 5.209537 5.019740 5.991262 0.000000 35 Cl 5.062214 4.320952 6.346563 1.973928 0.000000 36 H 6.525513 7.225545 6.208738 3.542038 5.479214 37 O 1.319279 2.510918 2.701768 6.296584 5.846265 38 C 2.395679 3.951001 2.536264 7.305431 6.968033 39 H 3.239260 4.370337 3.616191 8.109258 7.559932 40 H 2.722491 4.451270 2.336625 7.749549 7.634208 41 H 2.717389 4.436010 2.343969 7.051653 6.774326 36 37 38 39 40 36 H 0.000000 37 O 7.784763 0.000000 38 C 8.413029 1.440248 0.000000 39 H 9.437215 2.017052 1.083705 0.000000 40 H 8.459671 2.085031 1.088212 1.780609 0.000000 41 H 8.061453 2.084315 1.088274 1.780677 1.789654 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3879876 0.1579322 0.1207316 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1898.3996248666 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1898.3081987309 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53901 LenP2D= 109281. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.92D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000416 -0.000956 -0.000734 Rot= 1.000000 0.000768 0.000012 -0.000119 Ang= 0.09 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26820300. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 2980. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1255 634. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 2980. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2261 234. Error on total polarization charges = 0.01956 SCF Done: E(RB3LYP) = -1383.68763330 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.58074276D+02 **** Warning!!: The smallest alpha delta epsilon is 0.95557067D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41703 -19.20871 -19.14884 -19.14141 -10.29527 Alpha occ. eigenvalues -- -10.25693 -10.24727 -10.24222 -10.23719 -10.22781 Alpha occ. eigenvalues -- -10.22685 -10.22198 -10.22100 -10.21371 -10.21138 Alpha occ. eigenvalues -- -10.20531 -10.19562 -10.18256 -10.17870 -10.17806 Alpha occ. eigenvalues -- -10.17323 -10.17152 -9.34979 -7.10611 -7.10541 Alpha occ. eigenvalues -- -7.10536 -1.12137 -1.05813 -1.05299 -0.90619 Alpha occ. eigenvalues -- -0.86225 -0.85170 -0.80396 -0.79791 -0.78656 Alpha occ. eigenvalues -- -0.75493 -0.74431 -0.73082 -0.70900 -0.69089 Alpha occ. eigenvalues -- -0.65808 -0.63826 -0.62948 -0.61211 -0.60694 Alpha occ. eigenvalues -- -0.57843 -0.57117 -0.54677 -0.54577 -0.52864 Alpha occ. eigenvalues -- -0.51385 -0.50461 -0.49814 -0.48787 -0.47864 Alpha occ. eigenvalues -- -0.47785 -0.46763 -0.45315 -0.44531 -0.44337 Alpha occ. eigenvalues -- -0.43482 -0.43208 -0.42752 -0.42090 -0.41514 Alpha occ. eigenvalues -- -0.40242 -0.39572 -0.38829 -0.37796 -0.37384 Alpha occ. eigenvalues -- -0.36852 -0.36216 -0.35786 -0.34677 -0.34243 Alpha occ. eigenvalues -- -0.34002 -0.30277 -0.28326 -0.27540 -0.25931 Alpha occ. eigenvalues -- -0.25549 -0.25000 -0.24917 -0.23147 Alpha virt. eigenvalues -- -0.13591 -0.04381 -0.01918 -0.00776 -0.00357 Alpha virt. eigenvalues -- 0.03248 0.04143 0.04521 0.05010 0.05615 Alpha virt. eigenvalues -- 0.06555 0.07322 0.07600 0.08501 0.08604 Alpha virt. eigenvalues -- 0.09234 0.09607 0.09831 0.10456 0.10972 Alpha virt. eigenvalues -- 0.11259 0.11616 0.12191 0.12341 0.13018 Alpha virt. eigenvalues -- 0.13343 0.14185 0.14354 0.14943 0.15548 Alpha virt. eigenvalues -- 0.16564 0.16759 0.17271 0.17856 0.18362 Alpha virt. eigenvalues -- 0.18810 0.19564 0.19885 0.20125 0.20358 Alpha virt. eigenvalues -- 0.21093 0.21342 0.21425 0.21960 0.22767 Alpha virt. eigenvalues -- 0.22878 0.23295 0.23645 0.24450 0.24728 Alpha virt. eigenvalues -- 0.25004 0.25672 0.26070 0.26999 0.27183 Alpha virt. eigenvalues -- 0.27681 0.28019 0.28380 0.29172 0.29451 Alpha virt. eigenvalues -- 0.30403 0.30488 0.31041 0.32023 0.32395 Alpha virt. eigenvalues -- 0.32543 0.33426 0.33489 0.33816 0.34112 Alpha virt. eigenvalues -- 0.34836 0.35054 0.35257 0.35420 0.36179 Alpha virt. eigenvalues -- 0.36523 0.36931 0.37333 0.37777 0.38214 Alpha virt. eigenvalues -- 0.38553 0.38837 0.39361 0.39558 0.39822 Alpha virt. eigenvalues -- 0.40264 0.40484 0.40826 0.41145 0.41563 Alpha virt. eigenvalues -- 0.42235 0.42467 0.42905 0.42981 0.43411 Alpha virt. eigenvalues -- 0.43984 0.44243 0.44652 0.44896 0.45228 Alpha virt. eigenvalues -- 0.45574 0.45998 0.46374 0.46628 0.47224 Alpha virt. eigenvalues -- 0.47557 0.47641 0.48015 0.48330 0.49077 Alpha virt. eigenvalues -- 0.49181 0.49442 0.50195 0.50346 0.51119 Alpha virt. eigenvalues -- 0.51641 0.51951 0.52651 0.53464 0.53959 Alpha virt. eigenvalues -- 0.54148 0.55245 0.55613 0.57166 0.58047 Alpha virt. eigenvalues -- 0.58216 0.58668 0.59666 0.59844 0.60314 Alpha virt. eigenvalues -- 0.60637 0.61318 0.61704 0.62019 0.62353 Alpha virt. eigenvalues -- 0.63321 0.64085 0.64760 0.64887 0.66012 Alpha virt. eigenvalues -- 0.66479 0.66972 0.67220 0.67686 0.67996 Alpha virt. eigenvalues -- 0.68150 0.68852 0.69399 0.70814 0.71244 Alpha virt. eigenvalues -- 0.71918 0.72139 0.72922 0.73504 0.74267 Alpha virt. eigenvalues -- 0.74446 0.75203 0.75882 0.76405 0.77054 Alpha virt. eigenvalues -- 0.77501 0.78308 0.78950 0.79057 0.79828 Alpha virt. eigenvalues -- 0.80137 0.81167 0.81502 0.82169 0.83124 Alpha virt. eigenvalues -- 0.83500 0.84437 0.85030 0.85866 0.86536 Alpha virt. eigenvalues -- 0.87030 0.87752 0.88204 0.89212 0.89776 Alpha virt. eigenvalues -- 0.90456 0.91002 0.91691 0.92030 0.92513 Alpha virt. eigenvalues -- 0.92930 0.93636 0.94665 0.94737 0.95155 Alpha virt. eigenvalues -- 0.95441 0.96044 0.96526 0.97206 0.97679 Alpha virt. eigenvalues -- 0.98016 0.99029 0.99449 0.99734 1.00245 Alpha virt. eigenvalues -- 1.00526 1.01395 1.01997 1.02411 1.03481 Alpha virt. eigenvalues -- 1.04277 1.04560 1.04837 1.05112 1.06463 Alpha virt. eigenvalues -- 1.06900 1.07559 1.07938 1.08439 1.08720 Alpha virt. eigenvalues -- 1.09405 1.10699 1.10952 1.11948 1.12967 Alpha virt. eigenvalues -- 1.13347 1.14226 1.15451 1.15543 1.16814 Alpha virt. eigenvalues -- 1.17028 1.17476 1.18122 1.18670 1.19190 Alpha virt. eigenvalues -- 1.19399 1.20020 1.20938 1.21447 1.21971 Alpha virt. eigenvalues -- 1.22080 1.23597 1.23974 1.24676 1.25323 Alpha virt. eigenvalues -- 1.25601 1.26917 1.27162 1.27851 1.29304 Alpha virt. eigenvalues -- 1.29698 1.30128 1.30441 1.31322 1.31822 Alpha virt. eigenvalues -- 1.32147 1.32883 1.33121 1.34096 1.34331 Alpha virt. eigenvalues -- 1.35104 1.35459 1.35486 1.36420 1.36803 Alpha virt. eigenvalues -- 1.37774 1.38162 1.38811 1.38990 1.39403 Alpha virt. eigenvalues -- 1.40028 1.40208 1.41350 1.42071 1.43177 Alpha virt. eigenvalues -- 1.43609 1.44021 1.44371 1.45261 1.45325 Alpha virt. eigenvalues -- 1.45814 1.47435 1.47514 1.48012 1.49250 Alpha virt. eigenvalues -- 1.49568 1.50308 1.50579 1.51539 1.52257 Alpha virt. eigenvalues -- 1.52527 1.52868 1.53088 1.54217 1.54997 Alpha virt. eigenvalues -- 1.55409 1.56563 1.57408 1.57631 1.58258 Alpha virt. eigenvalues -- 1.59293 1.59594 1.59881 1.61690 1.62467 Alpha virt. eigenvalues -- 1.63478 1.64153 1.64381 1.65076 1.65630 Alpha virt. eigenvalues -- 1.66451 1.67194 1.67757 1.68011 1.69383 Alpha virt. eigenvalues -- 1.70378 1.72348 1.72942 1.73452 1.73942 Alpha virt. eigenvalues -- 1.74521 1.76045 1.77051 1.77993 1.79057 Alpha virt. eigenvalues -- 1.80174 1.81097 1.81454 1.82425 1.83406 Alpha virt. eigenvalues -- 1.83921 1.84343 1.85205 1.85625 1.86713 Alpha virt. eigenvalues -- 1.87204 1.87920 1.88585 1.89882 1.90340 Alpha virt. eigenvalues -- 1.90574 1.91372 1.92999 1.93572 1.94271 Alpha virt. eigenvalues -- 1.96074 1.96892 1.97450 1.98309 1.99521 Alpha virt. eigenvalues -- 2.00340 2.00433 2.01737 2.03321 2.03352 Alpha virt. eigenvalues -- 2.04198 2.05075 2.06416 2.07341 2.08970 Alpha virt. eigenvalues -- 2.09635 2.10852 2.11321 2.11818 2.13064 Alpha virt. eigenvalues -- 2.14112 2.15002 2.15737 2.16437 2.16856 Alpha virt. eigenvalues -- 2.17296 2.18224 2.18474 2.19027 2.19499 Alpha virt. eigenvalues -- 2.21430 2.21829 2.22668 2.23178 2.24097 Alpha virt. eigenvalues -- 2.25090 2.26058 2.26946 2.27958 2.28217 Alpha virt. eigenvalues -- 2.29113 2.30777 2.31506 2.31820 2.33275 Alpha virt. eigenvalues -- 2.33882 2.34254 2.35424 2.36712 2.37123 Alpha virt. eigenvalues -- 2.37483 2.38534 2.40453 2.42060 2.42371 Alpha virt. eigenvalues -- 2.43526 2.45452 2.46457 2.48259 2.49575 Alpha virt. eigenvalues -- 2.50183 2.50399 2.52300 2.53783 2.54370 Alpha virt. eigenvalues -- 2.55233 2.56800 2.57686 2.58322 2.60326 Alpha virt. eigenvalues -- 2.61577 2.62094 2.62956 2.64220 2.64286 Alpha virt. eigenvalues -- 2.66130 2.66251 2.66649 2.67524 2.68443 Alpha virt. eigenvalues -- 2.69007 2.70495 2.70764 2.71036 2.72061 Alpha virt. eigenvalues -- 2.72377 2.73483 2.73531 2.74177 2.75247 Alpha virt. eigenvalues -- 2.76059 2.76286 2.76474 2.76975 2.77897 Alpha virt. eigenvalues -- 2.78511 2.78705 2.80059 2.80174 2.81342 Alpha virt. eigenvalues -- 2.82267 2.82726 2.83728 2.84211 2.84770 Alpha virt. eigenvalues -- 2.85094 2.85506 2.86057 2.86329 2.87057 Alpha virt. eigenvalues -- 2.87789 2.88691 2.89423 2.89934 2.90949 Alpha virt. eigenvalues -- 2.91503 2.92059 2.92612 2.93084 2.93429 Alpha virt. eigenvalues -- 2.95235 2.95634 2.96184 2.96404 2.97473 Alpha virt. eigenvalues -- 2.98095 2.98209 2.98610 2.99597 3.00456 Alpha virt. eigenvalues -- 3.01033 3.01201 3.01751 3.02425 3.03057 Alpha virt. eigenvalues -- 3.03193 3.03635 3.04137 3.04862 3.05172 Alpha virt. eigenvalues -- 3.05857 3.06314 3.06806 3.06999 3.07585 Alpha virt. eigenvalues -- 3.08327 3.09399 3.09983 3.10331 3.11036 Alpha virt. eigenvalues -- 3.12172 3.12459 3.13315 3.13504 3.13820 Alpha virt. eigenvalues -- 3.14725 3.15300 3.15929 3.16202 3.16641 Alpha virt. eigenvalues -- 3.17413 3.17575 3.18413 3.19689 3.20205 Alpha virt. eigenvalues -- 3.20388 3.21319 3.21589 3.22853 3.22914 Alpha virt. eigenvalues -- 3.23572 3.24536 3.24817 3.25325 3.26460 Alpha virt. eigenvalues -- 3.26946 3.27440 3.27640 3.28321 3.28783 Alpha virt. eigenvalues -- 3.29117 3.29479 3.30322 3.31168 3.31298 Alpha virt. eigenvalues -- 3.32521 3.33770 3.34226 3.34733 3.35249 Alpha virt. eigenvalues -- 3.35871 3.36550 3.37014 3.37659 3.38216 Alpha virt. eigenvalues -- 3.38656 3.39144 3.40128 3.41075 3.41568 Alpha virt. eigenvalues -- 3.42567 3.42961 3.43956 3.44782 3.44860 Alpha virt. eigenvalues -- 3.45124 3.45446 3.45864 3.46106 3.47387 Alpha virt. eigenvalues -- 3.48364 3.49068 3.49575 3.50235 3.50610 Alpha virt. eigenvalues -- 3.50966 3.51293 3.52193 3.52473 3.53088 Alpha virt. eigenvalues -- 3.53875 3.54714 3.55104 3.56289 3.56991 Alpha virt. eigenvalues -- 3.57913 3.58601 3.59402 3.59658 3.60462 Alpha virt. eigenvalues -- 3.61403 3.62012 3.62898 3.63529 3.64543 Alpha virt. eigenvalues -- 3.64978 3.66193 3.67316 3.67572 3.67893 Alpha virt. eigenvalues -- 3.68722 3.69161 3.70851 3.71045 3.71905 Alpha virt. eigenvalues -- 3.72060 3.73115 3.73569 3.74375 3.75752 Alpha virt. eigenvalues -- 3.76144 3.76886 3.77364 3.77664 3.78323 Alpha virt. eigenvalues -- 3.79409 3.79817 3.80177 3.80747 3.81548 Alpha virt. eigenvalues -- 3.81837 3.82310 3.83008 3.84304 3.85369 Alpha virt. eigenvalues -- 3.85647 3.86188 3.86359 3.86909 3.87055 Alpha virt. eigenvalues -- 3.88002 3.88582 3.88784 3.89869 3.90406 Alpha virt. eigenvalues -- 3.91253 3.91408 3.91890 3.92826 3.94296 Alpha virt. eigenvalues -- 3.95201 3.96212 3.96882 3.97524 3.97708 Alpha virt. eigenvalues -- 3.98377 3.99180 3.99819 4.00712 4.01933 Alpha virt. eigenvalues -- 4.02755 4.03069 4.04922 4.05036 4.05155 Alpha virt. eigenvalues -- 4.06408 4.07411 4.07835 4.09004 4.09349 Alpha virt. eigenvalues -- 4.09422 4.10156 4.10902 4.11819 4.12096 Alpha virt. eigenvalues -- 4.12893 4.13579 4.14283 4.15162 4.15901 Alpha virt. eigenvalues -- 4.16630 4.18218 4.18755 4.19430 4.19741 Alpha virt. eigenvalues -- 4.20570 4.20832 4.21331 4.22100 4.22881 Alpha virt. eigenvalues -- 4.23074 4.23922 4.24454 4.24779 4.25544 Alpha virt. eigenvalues -- 4.25757 4.27116 4.27805 4.28382 4.28644 Alpha virt. eigenvalues -- 4.29190 4.30044 4.30501 4.31998 4.32898 Alpha virt. eigenvalues -- 4.33662 4.34172 4.34361 4.35770 4.37334 Alpha virt. eigenvalues -- 4.38216 4.38308 4.38872 4.40159 4.42171 Alpha virt. eigenvalues -- 4.43773 4.44175 4.44911 4.45478 4.47351 Alpha virt. eigenvalues -- 4.47959 4.48579 4.49239 4.50508 4.52024 Alpha virt. eigenvalues -- 4.52338 4.52658 4.53171 4.53506 4.54950 Alpha virt. eigenvalues -- 4.56294 4.58158 4.59540 4.60644 4.61044 Alpha virt. eigenvalues -- 4.61434 4.63636 4.65283 4.65532 4.66368 Alpha virt. eigenvalues -- 4.67893 4.68673 4.68984 4.70019 4.70582 Alpha virt. eigenvalues -- 4.70798 4.71470 4.72500 4.72779 4.73772 Alpha virt. eigenvalues -- 4.74599 4.75831 4.76648 4.77481 4.80164 Alpha virt. eigenvalues -- 4.80992 4.81179 4.81684 4.83259 4.84909 Alpha virt. eigenvalues -- 4.87291 4.89226 4.89823 4.90358 4.90643 Alpha virt. eigenvalues -- 4.92051 4.93478 4.94109 4.95724 4.95966 Alpha virt. eigenvalues -- 4.96549 4.96999 4.99046 4.99731 5.00158 Alpha virt. eigenvalues -- 5.02166 5.02398 5.03747 5.04460 5.05993 Alpha virt. eigenvalues -- 5.07775 5.09663 5.11322 5.11693 5.13336 Alpha virt. eigenvalues -- 5.14234 5.14763 5.16593 5.17384 5.18469 Alpha virt. eigenvalues -- 5.19032 5.19392 5.21599 5.23286 5.24868 Alpha virt. eigenvalues -- 5.25760 5.26162 5.26602 5.29379 5.29600 Alpha virt. eigenvalues -- 5.30305 5.31320 5.31892 5.32396 5.34259 Alpha virt. eigenvalues -- 5.35435 5.36399 5.37400 5.39050 5.40287 Alpha virt. eigenvalues -- 5.42236 5.42745 5.44262 5.45508 5.48092 Alpha virt. eigenvalues -- 5.50681 5.51872 5.52317 5.53494 5.54568 Alpha virt. eigenvalues -- 5.54797 5.55697 5.57616 5.58806 5.60314 Alpha virt. eigenvalues -- 5.61517 5.64001 5.64637 5.66227 5.68600 Alpha virt. eigenvalues -- 5.69564 5.70989 5.73279 5.75249 5.76597 Alpha virt. eigenvalues -- 5.79526 5.81859 5.84486 5.87445 5.89292 Alpha virt. eigenvalues -- 5.93312 5.95374 5.99463 6.00800 6.05901 Alpha virt. eigenvalues -- 6.06860 6.09572 6.10109 6.20109 6.20861 Alpha virt. eigenvalues -- 6.25450 6.31671 6.32525 6.42052 6.43337 Alpha virt. eigenvalues -- 6.49554 6.58324 6.66413 6.68104 6.78632 Alpha virt. eigenvalues -- 6.81705 6.84377 6.85950 6.90529 6.90568 Alpha virt. eigenvalues -- 6.91499 6.92683 7.15760 7.17430 7.25539 Alpha virt. eigenvalues -- 7.28422 7.41234 7.47056 7.48887 7.57369 Alpha virt. eigenvalues -- 8.13072 8.13270 8.16934 8.19604 8.27222 Alpha virt. eigenvalues -- 10.78281 10.82010 10.96805 22.66404 22.79971 Alpha virt. eigenvalues -- 23.01729 23.06145 23.11732 23.13890 23.14744 Alpha virt. eigenvalues -- 23.20174 23.22344 23.25771 23.27818 23.32433 Alpha virt. eigenvalues -- 23.35555 23.41161 23.48795 23.55484 24.02353 Alpha virt. eigenvalues -- 24.05874 24.81710 44.24358 44.31257 44.42144 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.337217 0.014518 0.266911 -0.275939 0.145065 0.300369 2 C 0.014518 6.456641 -0.468870 0.348487 -0.297581 0.158782 3 C 0.266911 -0.468870 5.919003 -0.028460 0.306184 -0.284318 4 C -0.275939 0.348487 -0.028460 5.501504 0.120166 0.171514 5 C 0.145065 -0.297581 0.306184 0.120166 5.265239 0.277894 6 C 0.300369 0.158782 -0.284318 0.171514 0.277894 5.161693 7 C -0.060457 0.259159 -0.072071 0.007598 -0.004523 0.006285 8 O 0.034688 -0.129975 0.007341 -0.000590 0.000508 0.001392 9 C -0.011180 0.030670 0.001383 0.000267 -0.000213 -0.000184 10 C 0.005464 -0.037186 0.004163 -0.000908 0.000535 -0.000701 11 C 0.039555 -0.045722 -0.052437 0.001842 -0.001481 0.002739 12 C -0.011736 0.001459 -0.015229 0.000486 0.000827 -0.001297 13 O 0.004865 -0.165950 0.375887 -0.078816 0.012154 -0.001909 14 H 0.438534 -0.067183 0.017289 -0.007502 0.013495 -0.036071 15 H -0.013814 0.045960 -0.113938 0.455092 -0.079076 0.025202 16 H 0.009619 -0.004620 0.012092 -0.037533 0.427231 -0.037842 17 H -0.000218 0.000594 -0.000003 -0.000014 0.000003 -0.000005 18 H 0.001763 -0.000619 0.001974 -0.000068 -0.000060 0.000560 19 H -0.002521 0.009071 -0.000412 0.000053 -0.000054 -0.000363 20 H -0.000950 0.010968 -0.000806 0.000104 -0.000010 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-0.027105 -0.036214 -0.035985 38 C 0.229713 4.764372 0.404151 0.409131 0.409827 39 H -0.027105 0.404151 0.516445 -0.018728 -0.018478 40 H -0.036214 0.409131 -0.018728 0.538779 -0.031410 41 H -0.035985 0.409827 -0.018478 -0.031410 0.536709 Mulliken charges: 1 1 C -0.181901 2 C -0.043852 3 C 0.141669 4 C -0.173535 5 C -0.144311 6 C -0.178578 7 C 0.225534 8 O -0.374231 9 C 0.014626 10 C -0.179370 11 C 0.035654 12 C 0.075512 13 O -0.390491 14 H 0.148837 15 H 0.108057 16 H 0.148408 17 H 0.112032 18 H 0.104083 19 H 0.097503 20 H 0.083013 21 H 0.145239 22 H 0.096519 23 H 0.175081 24 C -0.001224 25 C -0.054147 26 C -0.141721 27 C -0.186556 28 H 0.135089 29 C -0.147655 30 H 0.161726 31 C 0.314044 32 H 0.153437 33 H 0.154962 34 H 0.231281 35 Cl -0.824732 36 H 0.117183 37 O -0.228189 38 C -0.154312 39 H 0.142760 40 H 0.140654 41 H 0.141902 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033063 2 C -0.043852 3 C 0.141669 4 C -0.065477 5 C 0.004097 6 C -0.033340 7 C 0.342717 8 O -0.374231 9 C 0.208648 10 C 0.036744 11 C 0.118666 12 C 0.250593 13 O -0.159210 24 C -0.001224 25 C 0.080942 26 C 0.020005 27 C -0.033119 29 C 0.007307 31 C 0.314044 35 Cl -0.824732 37 O -0.228189 38 C 0.271004 Electronic spatial extent (au): = 8830.6421 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.6304 Y= 17.1509 Z= 3.2650 Tot= 19.4756 Quadrupole moment (field-independent basis, Debye-Ang): XX= -89.2593 YY= -180.6733 ZZ= -136.7318 XY= -13.9593 XZ= 14.0471 YZ= -11.0958 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 46.2955 YY= -45.1185 ZZ= -1.1770 XY= -13.9593 XZ= 14.0471 YZ= -11.0958 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -372.4009 YYY= 436.9275 ZZZ= 27.6485 XYY= 39.0490 XXY= 90.3508 XXZ= 2.2715 XZZ= -29.0590 YZZ= 66.8309 YYZ= 49.8017 XYZ= 20.0910 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5924.6960 YYYY= -4134.5393 ZZZZ= -592.5120 XXXY= -169.5529 XXXZ= 419.4533 YYYX= -177.4905 YYYZ= -82.9770 ZZZX= -29.5102 ZZZY= 37.5139 XXYY= -1852.1145 XXZZ= -1409.2735 YYZZ= -669.4246 XXYZ= -23.5999 YYXZ= 17.5052 ZZXY= -7.7706 N-N= 1.898308198731D+03 E-N=-7.042011425711D+03 KE= 1.378345410878D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 594.461 32.737 367.375 29.079 -35.293 282.744 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53901 LenP2D= 109281. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002532 0.000020208 -0.000024414 2 6 -0.000005296 -0.000000444 -0.000011757 3 6 0.000005877 -0.000003274 0.000012939 4 6 0.000020581 0.000013545 0.000024763 5 6 0.000022301 0.000035769 0.000012018 6 6 0.000009357 0.000036954 -0.000012854 7 6 -0.000018553 -0.000008463 -0.000023677 8 8 -0.000069162 0.000031492 -0.000015253 9 6 0.000046605 -0.000020380 -0.000013561 10 6 0.000019292 -0.000032925 0.000008640 11 6 -0.000007026 -0.000000196 0.000006644 12 6 -0.000012968 -0.000005146 -0.000000387 13 8 0.000004509 -0.000029443 0.000023001 14 1 -0.000010317 0.000021655 -0.000044266 15 1 0.000030399 0.000009448 0.000043322 16 1 0.000032555 0.000046922 0.000022019 17 1 0.000043851 -0.000028853 0.000030238 18 1 0.000021412 -0.000046199 -0.000009985 19 1 0.000020092 -0.000094925 -0.000025912 20 1 -0.000006366 0.000010098 0.000020624 21 1 0.000012558 0.000054220 -0.000022910 22 1 0.000054581 -0.000024908 0.000069405 23 1 -0.000016034 -0.000011146 -0.000005256 24 6 -0.000013944 -0.000003131 -0.000005671 25 6 -0.000015336 -0.000011584 -0.000018688 26 6 -0.000009521 0.000008351 0.000001902 27 6 -0.000017965 -0.000008945 -0.000024748 28 1 -0.000019343 -0.000021538 -0.000027232 29 6 -0.000011551 0.000011882 -0.000001551 30 1 -0.000008248 0.000014294 0.000012945 31 6 -0.000013428 0.000004068 -0.000014569 32 1 -0.000018920 -0.000014637 -0.000035163 33 1 -0.000007576 0.000021638 0.000006023 34 1 0.000014123 -0.000025711 0.000032182 35 17 0.000029816 -0.000034331 0.000057534 36 1 -0.000038672 -0.000024942 -0.000003530 37 8 -0.000015897 0.000009079 -0.000020513 38 6 -0.000012044 0.000024139 -0.000008036 39 1 -0.000014209 0.000024018 -0.000012721 40 1 -0.000008129 0.000016486 0.000006353 41 1 -0.000014873 0.000036854 -0.000007899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094925 RMS 0.000025327 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 40 Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09988 NET REACTION COORDINATE UP TO THIS POINT = 7.09373 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.039741 -0.175309 0.286823 2 6 0 2.834804 -0.296631 -0.394664 3 6 0 2.218066 -1.553642 -0.464339 4 6 0 2.796603 -2.663719 0.147406 5 6 0 4.002318 -2.519957 0.822957 6 6 0 4.627571 -1.279449 0.896009 7 6 0 2.154174 0.864885 -1.072087 8 8 0 2.979291 2.024684 -1.097827 9 6 0 2.487327 3.037545 -0.210217 10 6 0 1.387471 2.382008 0.615568 11 6 0 0.827551 1.348287 -0.392466 12 6 0 0.033835 0.332159 0.296702 13 8 0 1.032835 -1.602289 -1.119483 14 1 0 4.516876 0.792976 0.330856 15 1 0 2.294852 -3.619386 0.090963 16 1 0 4.452496 -3.383465 1.294215 17 1 0 0.626111 3.083425 0.946466 18 1 0 1.799682 1.873364 1.486341 19 1 0 3.310460 3.400220 0.405007 20 1 0 0.247498 1.873113 -1.146966 21 1 0 5.565650 -1.171881 1.422526 22 1 0 2.094659 3.867785 -0.801852 23 1 0 0.578251 -0.284799 1.000385 24 6 0 -1.334236 0.154406 0.258173 25 6 0 -1.914857 -0.850465 1.092470 26 6 0 -2.200956 0.910612 -0.582689 27 6 0 -3.257147 -1.073304 1.094839 28 1 0 -1.264754 -1.444231 1.717870 29 6 0 -3.547772 0.687731 -0.591966 30 1 0 -1.792543 1.673450 -1.227432 31 6 0 -4.093652 -0.309871 0.250407 32 1 0 -3.707334 -1.831493 1.717918 33 1 0 -4.185847 1.268519 -1.237487 34 1 0 0.521634 -2.439349 -0.914272 35 17 0 -0.650162 -3.963617 -0.466561 36 1 0 1.920044 0.589743 -2.101056 37 8 0 -5.379714 -0.598120 0.308448 38 6 0 -6.323143 0.105781 -0.521514 39 1 0 -7.288736 -0.324217 -0.282460 40 1 0 -6.316785 1.167737 -0.283975 41 1 0 -6.092161 -0.053236 -1.573037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389611 0.000000 3 C 2.404693 1.401890 0.000000 4 C 2.785141 2.428663 1.393272 0.000000 5 C 2.405455 2.790855 2.403009 1.389527 0.000000 6 C 1.391322 2.417805 2.780547 2.414343 1.391092 7 C 2.546371 1.507076 2.494537 3.788261 4.296974 8 O 2.807451 2.429778 3.712841 4.854390 5.038826 9 C 3.602702 3.357304 4.606091 5.720835 5.852220 10 C 3.698983 3.207873 4.164785 5.259676 5.559649 11 C 3.619522 2.595154 3.218679 4.501646 5.149730 12 C 4.037933 2.952760 2.984342 4.078046 4.915320 13 O 3.613233 2.340341 1.355121 2.417130 3.665109 14 H 1.080358 2.131429 3.379864 3.865454 3.388578 15 H 3.865833 3.401189 2.140457 1.080852 2.158703 16 H 3.387842 3.872698 3.381338 2.138969 1.081846 17 H 4.765222 4.254614 5.101675 6.195095 6.543082 18 H 3.264010 3.052628 3.965422 4.834430 4.959128 19 H 3.651058 3.812143 5.146828 6.091121 5.975102 20 H 4.542343 3.459465 4.011454 5.362478 6.105598 21 H 2.147412 3.394962 3.861648 3.393985 2.149605 22 H 4.616835 4.249233 5.433325 6.637346 6.861663 23 H 3.535968 2.652985 2.538577 3.362725 4.092878 24 C 5.384158 4.243881 4.007281 5.001793 5.995833 25 C 6.046663 5.007752 4.472043 5.136039 6.154088 26 C 6.393870 5.181860 5.061059 6.187445 7.226705 27 C 7.396205 6.319312 5.713118 6.330477 7.407196 28 H 5.638770 4.752490 4.111453 4.521961 5.449781 29 C 7.686836 6.461050 6.187481 7.213181 8.324370 30 H 6.302889 5.097751 5.203981 6.462312 7.441047 31 C 8.134587 6.958433 6.472682 7.281952 8.411719 32 H 8.050350 7.044031 6.320586 6.742426 7.791898 33 H 8.489314 7.242209 7.040771 8.132345 9.254406 34 H 4.352653 3.195620 1.965909 2.520513 3.890967 35 Cl 6.075694 5.059342 3.746293 3.734552 5.039105 36 H 3.283350 2.129370 2.713256 4.050796 4.749311 37 O 9.428964 8.250065 7.696524 8.434738 9.590658 38 C 10.398163 9.167662 8.701104 9.554442 10.738588 39 H 11.343748 10.124199 9.587692 10.362051 11.555566 40 H 10.458833 9.268667 8.960028 9.895452 11.014003 41 H 10.301914 9.007692 8.517060 9.422562 10.664147 6 7 8 9 10 6 C 0.000000 7 C 3.819589 0.000000 8 O 4.196368 1.423592 0.000000 9 C 4.943765 2.360987 1.433794 0.000000 10 C 4.897261 2.395345 2.365861 1.523592 0.000000 11 C 4.796386 1.567001 2.363268 2.375219 1.548619 12 C 4.904983 2.579384 3.672202 3.687235 2.477072 13 O 4.133831 2.710461 4.116321 4.946754 4.360137 14 H 2.150953 2.748778 2.433600 3.074072 3.521258 15 H 3.400732 4.634778 5.808374 6.666520 6.092232 16 H 2.148512 5.378676 6.094283 6.881466 6.564726 17 H 5.920211 3.366223 3.292040 2.191837 1.086807 18 H 4.276175 2.772769 2.844697 2.169443 1.089442 19 H 4.886222 3.153843 2.064045 1.089763 2.186088 20 H 5.770392 2.158134 2.736436 2.692626 2.159869 21 H 1.081103 4.691448 4.822806 5.464539 5.544231 22 H 5.982675 3.015622 2.065719 1.092483 2.171802 23 H 4.170997 2.846128 3.937156 4.018469 2.813322 24 C 6.164894 3.800445 4.893179 4.810013 3.535199 25 C 6.559420 4.917799 6.084125 6.016048 4.645609 26 C 7.322001 4.382780 5.323673 5.161645 4.059265 27 C 7.889918 6.142845 7.300581 7.183400 5.808731 28 H 5.951647 4.980457 6.162260 6.154832 4.784295 29 C 8.539326 5.724865 6.681758 6.487663 5.355869 30 H 7.378786 4.031686 4.786499 4.605733 3.743153 31 C 8.798671 6.493410 7.569307 7.397747 6.117374 32 H 8.393505 7.029357 8.216415 8.111662 6.702671 33 H 9.419145 6.355010 7.206282 6.979685 5.977921 34 H 4.634782 3.688910 5.099154 5.861400 5.131819 35 Cl 6.075839 5.616529 7.030731 7.676315 6.752030 36 H 4.450503 1.090549 2.046346 3.144649 3.297862 37 O 10.047646 7.797804 8.872975 8.682017 7.400695 38 C 11.128629 8.529026 9.515756 9.290669 8.119589 39 H 12.012477 9.550184 10.564778 10.338185 9.132725 40 H 11.276524 8.512930 9.370899 9.000778 7.851062 41 H 11.068534 8.312397 9.318521 9.220511 8.164882 11 12 13 14 15 11 C 0.000000 12 C 1.462003 0.000000 13 O 3.045750 2.597243 0.000000 14 H 3.800353 4.506792 4.469823 0.000000 15 H 5.202351 4.557328 2.669560 4.946097 0.000000 16 H 6.194724 5.858794 4.548913 4.286592 2.481714 17 H 2.200914 2.888330 5.137070 4.556664 6.960192 18 H 2.179601 2.628454 4.411183 3.144125 5.688812 19 H 3.318317 4.490100 5.704099 2.873788 7.099645 20 H 1.086818 2.122349 3.563134 4.645238 5.990966 21 H 5.665247 5.842139 5.214737 2.480390 4.296680 22 H 2.849742 4.237271 5.581225 4.074876 7.542873 23 H 2.160822 1.082679 2.536979 4.137950 3.859176 24 C 2.553822 1.380109 3.253757 5.886303 5.238297 25 C 3.815802 2.414383 3.761231 6.681926 5.137275 26 C 3.065877 2.470269 4.130402 6.780684 6.417709 27 C 4.976036 3.666458 4.856644 8.031320 6.189911 28 H 4.077918 2.619468 3.654376 6.352649 4.477603 29 C 4.429400 3.707300 5.148244 8.117956 7.290673 30 H 2.769078 2.730880 4.327225 6.558374 6.816090 31 C 5.232687 4.177379 5.461484 8.681240 7.196617 32 H 5.927048 4.549460 5.529247 8.743535 6.470687 33 H 5.084741 4.586527 5.957357 8.855689 8.225319 34 H 3.835630 3.063603 1.002052 5.287743 2.355268 35 Cl 5.514114 4.416347 2.972314 7.068191 3.017024 36 H 2.165228 3.061597 2.560396 3.563571 4.760483 37 O 6.542929 5.492912 6.645910 9.993906 8.250717 38 C 7.258988 6.413416 7.575321 10.895173 9.408605 39 H 8.287549 7.374707 8.460650 11.874205 10.141141 40 H 7.147440 6.431621 7.898609 10.857562 9.859889 41 H 7.158242 6.416564 7.305535 10.811686 9.264358 16 17 18 19 20 16 H 0.000000 17 H 7.522156 0.000000 18 H 5.891399 1.770024 0.000000 19 H 6.936377 2.756677 2.404792 0.000000 20 H 7.160516 2.447583 3.056727 3.757980 0.000000 21 H 2.479250 6.537072 4.843563 5.198589 6.645074 22 H 7.907814 2.414222 3.049681 1.775753 2.740405 23 H 4.969693 3.368996 2.526997 4.625884 3.062204 24 C 6.861209 3.591081 3.779505 5.668340 2.725849 25 C 6.855653 4.685438 4.623005 6.770884 4.136270 26 C 8.138200 3.879657 4.605745 6.127757 2.690678 27 C 8.050788 5.690352 5.865804 7.976325 5.098000 28 H 6.052030 4.966901 4.522258 6.791532 4.636697 29 C 9.172601 5.052467 5.858357 7.442237 4.014627 30 H 8.422091 3.544538 4.506508 5.629142 2.051368 31 C 9.141836 5.854496 6.405110 8.283089 5.056051 32 H 8.316909 6.597750 6.641297 8.851214 6.129629 33 H 10.132692 5.587350 6.603911 7.964708 4.475297 34 H 4.606566 5.828748 5.098612 6.604439 4.327427 35 Cl 5.428999 7.299748 6.624644 8.406679 5.944423 36 H 5.807544 4.144890 3.812032 4.014025 2.314030 37 O 10.266560 7.073244 7.683710 9.566357 6.315912 38 C 11.471100 7.701524 8.551966 10.223409 6.832861 39 H 12.235254 8.704429 9.516163 11.255532 7.897496 40 H 11.797522 7.306685 8.337204 9.906691 6.658237 41 H 11.423720 7.830819 8.680598 10.210206 6.639551 21 22 23 24 25 21 H 0.000000 22 H 6.511057 0.000000 23 H 5.083234 4.774044 0.000000 24 C 7.122021 5.164315 2.097948 0.000000 25 C 7.494680 6.475071 2.558133 1.429314 0.000000 26 C 8.287210 5.219695 3.414546 1.424816 2.447326 27 C 8.829431 7.526860 3.916751 2.429994 1.360664 28 H 6.842209 6.771423 2.292540 2.165914 1.079961 29 C 9.516869 6.480263 4.528295 2.430414 2.805313 30 H 8.322331 4.484034 3.797179 2.173605 3.430313 31 C 9.768267 7.540242 4.731783 2.798212 2.397594 32 H 9.301106 8.514348 4.612305 3.421439 2.136955 33 H 10.398217 6.811073 5.487941 3.407335 3.882807 34 H 5.701684 6.501307 2.882916 3.398006 3.533844 35 Cl 7.070980 8.305258 4.146641 4.236899 3.704288 36 H 5.367438 3.530437 3.490582 4.042996 5.194157 37 O 11.016868 8.777433 6.006188 4.115181 3.561405 38 C 12.114253 9.224459 7.077992 5.049700 4.790860 39 H 12.994643 10.290322 7.970992 5.998119 5.571888 40 H 12.230217 8.849341 7.162468 5.113370 5.034352 41 H 12.088397 9.110058 7.153358 5.102382 5.019001 26 27 28 29 30 26 C 0.000000 27 C 2.804561 0.000000 28 H 3.422621 2.120232 0.000000 29 C 1.365164 2.455814 3.884942 0.000000 30 H 1.079081 3.883641 4.321261 2.110991 0.000000 31 C 2.401234 1.412670 3.382733 1.415199 3.378264 32 H 3.883440 1.079697 2.473088 3.421624 4.962472 33 H 2.120531 3.433128 4.962452 1.077568 2.427339 34 H 4.329513 4.492415 3.333108 5.142234 4.729546 35 Cl 5.116303 4.193835 3.390688 5.481506 5.801765 36 H 4.403526 6.307359 5.372540 5.673091 3.964965 37 O 3.629725 2.312899 4.431170 2.412504 4.515169 38 C 4.200467 3.661035 5.744970 2.836603 4.845848 39 H 5.244086 4.325713 6.445471 3.887756 5.923831 40 H 4.134657 4.035440 6.029326 2.827136 4.649152 41 H 4.129318 4.024352 6.005730 2.825854 4.646246 31 32 33 34 35 31 C 0.000000 32 H 2.148991 0.000000 33 H 2.171093 4.309694 0.000000 34 H 5.214596 5.018175 6.001094 0.000000 35 Cl 5.071639 4.320209 6.361654 1.974067 0.000000 36 H 6.519449 7.219025 6.203902 3.541102 5.478194 37 O 1.319247 2.510910 2.701773 6.301673 5.856268 38 C 2.395676 3.951018 2.536259 7.313202 6.981815 39 H 3.239246 4.370335 3.616186 8.116332 7.572964 40 H 2.722354 4.451088 2.336715 7.757081 7.646878 41 H 2.717508 4.436213 2.343856 7.061855 6.791961 36 37 38 39 40 36 H 0.000000 37 O 7.778380 0.000000 38 C 8.407099 1.440268 0.000000 39 H 9.431025 2.017066 1.083704 0.000000 40 H 8.454656 2.085022 1.088216 1.780623 0.000000 41 H 8.055288 2.084338 1.088274 1.780677 1.789668 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3879733 0.1578390 0.1206446 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1898.2156523251 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1898.1242161160 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53897 LenP2D= 109275. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.92D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000430 -0.000912 -0.000664 Rot= 1.000000 0.000768 0.000009 -0.000115 Ang= 0.09 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26659083. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 2971. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2976 2925. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 2971. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2976 2925. Error on total polarization charges = 0.01957 SCF Done: E(RB3LYP) = -1383.68765901 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.57329213D+02 **** Warning!!: The smallest alpha delta epsilon is 0.95519748D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41704 -19.20876 -19.14880 -19.14146 -10.29532 Alpha occ. eigenvalues -- -10.25690 -10.24730 -10.24224 -10.23722 -10.22783 Alpha occ. eigenvalues -- -10.22688 -10.22199 -10.22104 -10.21371 -10.21141 Alpha occ. eigenvalues -- -10.20534 -10.19560 -10.18256 -10.17872 -10.17812 Alpha occ. eigenvalues -- -10.17325 -10.17154 -9.34980 -7.10611 -7.10541 Alpha occ. eigenvalues -- -7.10536 -1.12141 -1.05811 -1.05299 -0.90621 Alpha occ. eigenvalues -- -0.86227 -0.85169 -0.80398 -0.79794 -0.78648 Alpha occ. eigenvalues -- -0.75498 -0.74435 -0.73088 -0.70900 -0.69091 Alpha occ. eigenvalues -- -0.65810 -0.63824 -0.62948 -0.61219 -0.60686 Alpha occ. eigenvalues -- -0.57846 -0.57121 -0.54681 -0.54577 -0.52865 Alpha occ. eigenvalues -- -0.51398 -0.50464 -0.49815 -0.48771 -0.47857 Alpha occ. eigenvalues -- -0.47804 -0.46765 -0.45307 -0.44542 -0.44337 Alpha occ. eigenvalues -- -0.43470 -0.43208 -0.42762 -0.42088 -0.41516 Alpha occ. eigenvalues -- -0.40241 -0.39574 -0.38833 -0.37790 -0.37383 Alpha occ. eigenvalues -- -0.36855 -0.36215 -0.35788 -0.34678 -0.34244 Alpha occ. eigenvalues -- -0.34012 -0.30280 -0.28335 -0.27539 -0.25934 Alpha occ. eigenvalues -- -0.25549 -0.25001 -0.24918 -0.23148 Alpha virt. eigenvalues -- -0.13596 -0.04383 -0.01922 -0.00774 -0.00362 Alpha virt. eigenvalues -- 0.03253 0.04143 0.04523 0.05008 0.05610 Alpha virt. eigenvalues -- 0.06557 0.07325 0.07602 0.08490 0.08593 Alpha virt. eigenvalues -- 0.09236 0.09605 0.09833 0.10458 0.10973 Alpha virt. eigenvalues -- 0.11255 0.11609 0.12189 0.12348 0.13019 Alpha virt. eigenvalues -- 0.13338 0.14193 0.14352 0.14959 0.15577 Alpha virt. eigenvalues -- 0.16579 0.16772 0.17275 0.17856 0.18368 Alpha virt. eigenvalues -- 0.18807 0.19564 0.19889 0.20131 0.20358 Alpha virt. eigenvalues -- 0.21083 0.21340 0.21420 0.21962 0.22767 Alpha virt. eigenvalues -- 0.22868 0.23297 0.23645 0.24451 0.24727 Alpha virt. eigenvalues -- 0.25004 0.25677 0.26095 0.26991 0.27189 Alpha virt. eigenvalues -- 0.27683 0.28020 0.28376 0.29177 0.29443 Alpha virt. eigenvalues -- 0.30382 0.30495 0.31043 0.32008 0.32408 Alpha virt. eigenvalues -- 0.32546 0.33417 0.33486 0.33826 0.34102 Alpha virt. eigenvalues -- 0.34837 0.35051 0.35256 0.35410 0.36181 Alpha virt. eigenvalues -- 0.36513 0.36921 0.37323 0.37785 0.38197 Alpha virt. eigenvalues -- 0.38550 0.38848 0.39365 0.39549 0.39846 Alpha virt. eigenvalues -- 0.40261 0.40474 0.40805 0.41141 0.41563 Alpha virt. eigenvalues -- 0.42228 0.42463 0.42908 0.42990 0.43412 Alpha virt. eigenvalues -- 0.43997 0.44254 0.44690 0.44913 0.45239 Alpha virt. eigenvalues -- 0.45572 0.46007 0.46367 0.46635 0.47228 Alpha virt. eigenvalues -- 0.47569 0.47670 0.47997 0.48323 0.49052 Alpha virt. eigenvalues -- 0.49191 0.49411 0.50206 0.50348 0.51119 Alpha virt. eigenvalues -- 0.51665 0.51933 0.52660 0.53477 0.53974 Alpha virt. eigenvalues -- 0.54156 0.55240 0.55619 0.57166 0.58050 Alpha virt. eigenvalues -- 0.58230 0.58645 0.59653 0.59847 0.60306 Alpha virt. eigenvalues -- 0.60634 0.61334 0.61721 0.61982 0.62361 Alpha virt. eigenvalues -- 0.63321 0.64100 0.64770 0.64873 0.66010 Alpha virt. eigenvalues -- 0.66471 0.66985 0.67227 0.67672 0.67990 Alpha virt. eigenvalues -- 0.68153 0.68866 0.69395 0.70833 0.71250 Alpha virt. eigenvalues -- 0.71912 0.72147 0.72952 0.73500 0.74231 Alpha virt. eigenvalues -- 0.74464 0.75209 0.75845 0.76410 0.77075 Alpha virt. eigenvalues -- 0.77488 0.78288 0.78969 0.79050 0.79803 Alpha virt. eigenvalues -- 0.80129 0.81173 0.81493 0.82172 0.83119 Alpha virt. eigenvalues -- 0.83494 0.84440 0.85024 0.85902 0.86546 Alpha virt. eigenvalues -- 0.87053 0.87725 0.88214 0.89199 0.89780 Alpha virt. eigenvalues -- 0.90467 0.91005 0.91707 0.92035 0.92546 Alpha virt. eigenvalues -- 0.92921 0.93655 0.94687 0.94770 0.95188 Alpha virt. eigenvalues -- 0.95457 0.96036 0.96536 0.97212 0.97680 Alpha virt. eigenvalues -- 0.98024 0.99078 0.99456 0.99730 1.00237 Alpha virt. eigenvalues -- 1.00542 1.01385 1.01976 1.02454 1.03439 Alpha virt. eigenvalues -- 1.04279 1.04553 1.04883 1.05119 1.06452 Alpha virt. eigenvalues -- 1.06900 1.07595 1.07951 1.08439 1.08725 Alpha virt. eigenvalues -- 1.09409 1.10715 1.10942 1.11922 1.12948 Alpha virt. eigenvalues -- 1.13305 1.14248 1.15448 1.15571 1.16838 Alpha virt. eigenvalues -- 1.17018 1.17465 1.18103 1.18657 1.19183 Alpha virt. eigenvalues -- 1.19381 1.20031 1.20907 1.21447 1.22001 Alpha virt. eigenvalues -- 1.22052 1.23580 1.23943 1.24699 1.25329 Alpha virt. eigenvalues -- 1.25593 1.26924 1.27188 1.27833 1.29272 Alpha virt. eigenvalues -- 1.29683 1.30131 1.30436 1.31304 1.31809 Alpha virt. eigenvalues -- 1.32147 1.32908 1.33129 1.34085 1.34349 Alpha virt. eigenvalues -- 1.35105 1.35434 1.35463 1.36395 1.36791 Alpha virt. eigenvalues -- 1.37802 1.38175 1.38811 1.39005 1.39419 Alpha virt. eigenvalues -- 1.40017 1.40227 1.41372 1.42075 1.43175 Alpha virt. eigenvalues -- 1.43616 1.44017 1.44415 1.45256 1.45295 Alpha virt. eigenvalues -- 1.45793 1.47432 1.47501 1.48011 1.49235 Alpha virt. eigenvalues -- 1.49557 1.50304 1.50580 1.51523 1.52278 Alpha virt. eigenvalues -- 1.52495 1.52828 1.53092 1.54235 1.55006 Alpha virt. eigenvalues -- 1.55414 1.56551 1.57389 1.57618 1.58280 Alpha virt. eigenvalues -- 1.59273 1.59611 1.59906 1.61686 1.62475 Alpha virt. eigenvalues -- 1.63473 1.64118 1.64370 1.65086 1.65625 Alpha virt. eigenvalues -- 1.66442 1.67196 1.67771 1.67985 1.69413 Alpha virt. eigenvalues -- 1.70416 1.72338 1.72922 1.73465 1.74003 Alpha virt. eigenvalues -- 1.74531 1.76046 1.77106 1.78009 1.79079 Alpha virt. eigenvalues -- 1.80169 1.81097 1.81431 1.82456 1.83401 Alpha virt. eigenvalues -- 1.83953 1.84328 1.85213 1.85637 1.86714 Alpha virt. eigenvalues -- 1.87195 1.87889 1.88575 1.89882 1.90323 Alpha virt. eigenvalues -- 1.90601 1.91374 1.93028 1.93552 1.94264 Alpha virt. eigenvalues -- 1.96005 1.96894 1.97454 1.98341 1.99508 Alpha virt. eigenvalues -- 2.00344 2.00404 2.01667 2.03299 2.03325 Alpha virt. eigenvalues -- 2.04180 2.05100 2.06410 2.07346 2.08985 Alpha virt. eigenvalues -- 2.09677 2.10842 2.11303 2.11806 2.13059 Alpha virt. eigenvalues -- 2.14128 2.15003 2.15745 2.16435 2.16856 Alpha virt. eigenvalues -- 2.17292 2.18226 2.18458 2.19050 2.19512 Alpha virt. eigenvalues -- 2.21453 2.21862 2.22664 2.23223 2.24099 Alpha virt. eigenvalues -- 2.25093 2.26072 2.26959 2.27966 2.28251 Alpha virt. eigenvalues -- 2.29112 2.30801 2.31539 2.31841 2.33260 Alpha virt. eigenvalues -- 2.33876 2.34297 2.35452 2.36698 2.37129 Alpha virt. eigenvalues -- 2.37488 2.38527 2.40451 2.42106 2.42405 Alpha virt. eigenvalues -- 2.43535 2.45464 2.46476 2.48245 2.49549 Alpha virt. eigenvalues -- 2.50177 2.50391 2.52306 2.53776 2.54369 Alpha virt. eigenvalues -- 2.55245 2.56737 2.57764 2.58326 2.60357 Alpha virt. eigenvalues -- 2.61646 2.62131 2.62924 2.64183 2.64236 Alpha virt. eigenvalues -- 2.66152 2.66250 2.66707 2.67523 2.68434 Alpha virt. eigenvalues -- 2.69032 2.70498 2.70745 2.71079 2.72068 Alpha virt. eigenvalues -- 2.72370 2.73463 2.73499 2.74163 2.75295 Alpha virt. eigenvalues -- 2.76045 2.76291 2.76477 2.76970 2.77893 Alpha virt. eigenvalues -- 2.78522 2.78697 2.80044 2.80166 2.81337 Alpha virt. eigenvalues -- 2.82263 2.82714 2.83742 2.84182 2.84731 Alpha virt. eigenvalues -- 2.85124 2.85497 2.86064 2.86336 2.87077 Alpha virt. eigenvalues -- 2.87790 2.88735 2.89413 2.89849 2.90948 Alpha virt. eigenvalues -- 2.91511 2.92062 2.92647 2.93090 2.93429 Alpha virt. eigenvalues -- 2.95229 2.95631 2.96150 2.96387 2.97466 Alpha virt. eigenvalues -- 2.98104 2.98185 2.98614 2.99583 3.00437 Alpha virt. eigenvalues -- 3.01041 3.01167 3.01724 3.02424 3.03043 Alpha virt. eigenvalues -- 3.03173 3.03629 3.04171 3.04854 3.05176 Alpha virt. eigenvalues -- 3.05851 3.06292 3.06799 3.07009 3.07571 Alpha virt. eigenvalues -- 3.08358 3.09416 3.09995 3.10330 3.11050 Alpha virt. eigenvalues -- 3.12156 3.12472 3.13315 3.13492 3.13811 Alpha virt. eigenvalues -- 3.14792 3.15300 3.15932 3.16208 3.16627 Alpha virt. eigenvalues -- 3.17429 3.17580 3.18465 3.19685 3.20193 Alpha virt. eigenvalues -- 3.20362 3.21330 3.21637 3.22856 3.22957 Alpha virt. eigenvalues -- 3.23581 3.24561 3.24817 3.25339 3.26447 Alpha virt. eigenvalues -- 3.26934 3.27428 3.27639 3.28319 3.28753 Alpha virt. eigenvalues -- 3.29124 3.29435 3.30367 3.31150 3.31319 Alpha virt. eigenvalues -- 3.32526 3.33773 3.34255 3.34766 3.35254 Alpha virt. eigenvalues -- 3.35858 3.36621 3.37004 3.37690 3.38210 Alpha virt. eigenvalues -- 3.38643 3.39103 3.40128 3.41099 3.41572 Alpha virt. eigenvalues -- 3.42560 3.42956 3.43912 3.44776 3.44882 Alpha virt. eigenvalues -- 3.45123 3.45449 3.45855 3.46084 3.47385 Alpha virt. eigenvalues -- 3.48362 3.49058 3.49555 3.50217 3.50641 Alpha virt. eigenvalues -- 3.50991 3.51274 3.52207 3.52457 3.53106 Alpha virt. eigenvalues -- 3.53850 3.54703 3.55103 3.56282 3.57022 Alpha virt. eigenvalues -- 3.57789 3.58597 3.59403 3.59656 3.60432 Alpha virt. eigenvalues -- 3.61409 3.62012 3.62959 3.63536 3.64513 Alpha virt. eigenvalues -- 3.64948 3.66234 3.67347 3.67575 3.67861 Alpha virt. eigenvalues -- 3.68665 3.69169 3.70818 3.71084 3.71930 Alpha virt. eigenvalues -- 3.72072 3.73106 3.73557 3.74353 3.75711 Alpha virt. eigenvalues -- 3.76176 3.76896 3.77346 3.77668 3.78321 Alpha virt. eigenvalues -- 3.79432 3.79816 3.80175 3.80763 3.81578 Alpha virt. eigenvalues -- 3.81854 3.82305 3.83004 3.84296 3.85348 Alpha virt. eigenvalues -- 3.85626 3.86179 3.86368 3.86875 3.87043 Alpha virt. eigenvalues -- 3.88008 3.88583 3.88796 3.89906 3.90384 Alpha virt. eigenvalues -- 3.91253 3.91404 3.91884 3.92809 3.94287 Alpha virt. eigenvalues -- 3.95233 3.96201 3.96893 3.97529 3.97723 Alpha virt. eigenvalues -- 3.98390 3.99191 3.99749 4.00673 4.01910 Alpha virt. eigenvalues -- 4.02756 4.03071 4.04952 4.05040 4.05156 Alpha virt. eigenvalues -- 4.06396 4.07448 4.07890 4.09018 4.09340 Alpha virt. eigenvalues -- 4.09421 4.10165 4.10905 4.11814 4.12061 Alpha virt. eigenvalues -- 4.12914 4.13569 4.14293 4.15157 4.15877 Alpha virt. eigenvalues -- 4.16553 4.18268 4.18758 4.19385 4.19714 Alpha virt. eigenvalues -- 4.20581 4.20845 4.21318 4.22084 4.22864 Alpha virt. eigenvalues -- 4.23072 4.23916 4.24431 4.24757 4.25516 Alpha virt. eigenvalues -- 4.25784 4.27086 4.27831 4.28408 4.28662 Alpha virt. eigenvalues -- 4.29156 4.30039 4.30456 4.31959 4.32883 Alpha virt. eigenvalues -- 4.33678 4.34176 4.34429 4.35772 4.37302 Alpha virt. eigenvalues -- 4.38178 4.38315 4.38862 4.40158 4.42216 Alpha virt. eigenvalues -- 4.43777 4.44170 4.44976 4.45492 4.47345 Alpha virt. eigenvalues -- 4.47932 4.48537 4.49220 4.50493 4.52007 Alpha virt. eigenvalues -- 4.52348 4.52682 4.53179 4.53518 4.54944 Alpha virt. eigenvalues -- 4.56332 4.58199 4.59543 4.60601 4.61037 Alpha virt. eigenvalues -- 4.61400 4.63618 4.65295 4.65583 4.66390 Alpha virt. eigenvalues -- 4.67887 4.68680 4.69022 4.69991 4.70552 Alpha virt. eigenvalues -- 4.70794 4.71451 4.72503 4.72758 4.73790 Alpha virt. eigenvalues -- 4.74589 4.75792 4.76658 4.77484 4.80172 Alpha virt. eigenvalues -- 4.81049 4.81212 4.81748 4.83281 4.84816 Alpha virt. eigenvalues -- 4.87312 4.89217 4.89813 4.90390 4.90626 Alpha virt. eigenvalues -- 4.92063 4.93479 4.94130 4.95734 4.95999 Alpha virt. eigenvalues -- 4.96521 4.96982 4.99103 4.99747 5.00168 Alpha virt. eigenvalues -- 5.02164 5.02418 5.03811 5.04489 5.06055 Alpha virt. eigenvalues -- 5.07791 5.09586 5.11289 5.11702 5.13366 Alpha virt. eigenvalues -- 5.14236 5.14763 5.16565 5.17407 5.18459 Alpha virt. eigenvalues -- 5.19006 5.19317 5.21560 5.23299 5.24868 Alpha virt. eigenvalues -- 5.25735 5.26110 5.26614 5.29320 5.29567 Alpha virt. eigenvalues -- 5.30315 5.31216 5.31860 5.32340 5.34272 Alpha virt. eigenvalues -- 5.35441 5.36389 5.37377 5.39100 5.40283 Alpha virt. eigenvalues -- 5.42229 5.42736 5.44205 5.45509 5.48102 Alpha virt. eigenvalues -- 5.50678 5.51869 5.52321 5.53523 5.54570 Alpha virt. eigenvalues -- 5.54794 5.55682 5.57558 5.58792 5.60293 Alpha virt. eigenvalues -- 5.61580 5.64002 5.64652 5.66187 5.68594 Alpha virt. eigenvalues -- 5.69574 5.71010 5.73279 5.75229 5.76603 Alpha virt. eigenvalues -- 5.79548 5.81840 5.84481 5.87473 5.89305 Alpha virt. eigenvalues -- 5.93280 5.95415 5.99522 6.00799 6.05898 Alpha virt. eigenvalues -- 6.06909 6.09572 6.10046 6.20000 6.20793 Alpha virt. eigenvalues -- 6.25446 6.31680 6.32548 6.42046 6.43338 Alpha virt. eigenvalues -- 6.49552 6.58316 6.66409 6.68063 6.78630 Alpha virt. eigenvalues -- 6.81683 6.84367 6.85936 6.90564 6.90586 Alpha virt. eigenvalues -- 6.91556 6.92660 7.15784 7.17496 7.25476 Alpha virt. eigenvalues -- 7.28419 7.41199 7.47051 7.48883 7.57357 Alpha virt. eigenvalues -- 8.13065 8.13273 8.16930 8.19605 8.27215 Alpha virt. eigenvalues -- 10.78281 10.81998 10.96796 22.66516 22.79955 Alpha virt. eigenvalues -- 23.01790 23.06152 23.11738 23.13901 23.14725 Alpha virt. eigenvalues -- 23.20155 23.22335 23.25769 23.27809 23.32497 Alpha virt. eigenvalues -- 23.35575 23.41117 23.48701 23.55479 24.02355 Alpha virt. eigenvalues -- 24.05870 24.81659 44.24340 44.31251 44.42078 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.337700 0.013913 0.267032 -0.276162 0.145100 0.300211 2 C 0.013913 6.456859 -0.468428 0.348196 -0.297541 0.158608 3 C 0.267032 -0.468428 5.920534 -0.028270 0.306260 -0.284516 4 C -0.276162 0.348196 -0.028270 5.501014 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-0.027101 -0.036208 -0.035976 38 C 0.229694 4.764377 0.404150 0.409138 0.409819 39 H -0.027101 0.404150 0.516425 -0.018722 -0.018480 40 H -0.036208 0.409138 -0.018722 0.538735 -0.031400 41 H -0.035976 0.409819 -0.018480 -0.031400 0.536686 Mulliken charges: 1 1 C -0.181866 2 C -0.043656 3 C 0.140268 4 C -0.172976 5 C -0.144653 6 C -0.178276 7 C 0.226672 8 O -0.374421 9 C 0.013720 10 C -0.179110 11 C 0.036199 12 C 0.074446 13 O -0.390553 14 H 0.148796 15 H 0.108080 16 H 0.148412 17 H 0.112129 18 H 0.104133 19 H 0.097360 20 H 0.082904 21 H 0.145272 22 H 0.096924 23 H 0.174973 24 C -0.001328 25 C -0.053861 26 C -0.141410 27 C -0.186385 28 H 0.134652 29 C -0.147641 30 H 0.161758 31 C 0.314049 32 H 0.153474 33 H 0.154977 34 H 0.231275 35 Cl -0.824740 36 H 0.117458 37 O -0.228114 38 C -0.154308 39 H 0.142774 40 H 0.140673 41 H 0.141916 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033070 2 C -0.043656 3 C 0.140268 4 C -0.064896 5 C 0.003759 6 C -0.033004 7 C 0.344131 8 O -0.374421 9 C 0.208005 10 C 0.037152 11 C 0.119103 12 C 0.249418 13 O -0.159278 24 C -0.001328 25 C 0.080792 26 C 0.020348 27 C -0.032911 29 C 0.007337 31 C 0.314049 35 Cl -0.824740 37 O -0.228114 38 C 0.271056 Electronic spatial extent (au): = 8835.5813 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.6516 Y= 17.1736 Z= 3.2392 Tot= 19.5006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -89.0402 YY= -180.9113 ZZ= -136.7591 XY= -13.9292 XZ= 14.1436 YZ= -10.9109 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 46.5300 YY= -45.3411 ZZ= -1.1888 XY= -13.9292 XZ= 14.1436 YZ= -10.9109 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -372.4155 YYY= 438.3021 ZZZ= 27.4479 XYY= 38.7047 XXY= 90.7575 XXZ= 2.2256 XZZ= -29.2437 YZZ= 66.6344 YYZ= 49.2701 XYZ= 20.0553 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5924.3959 YYYY= -4143.1810 ZZZZ= -591.4912 XXXY= -169.4395 XXXZ= 419.9056 YYYX= -176.0573 YYYZ= -78.5557 ZZZX= -29.5338 ZZZY= 40.2688 XXYY= -1852.5956 XXZZ= -1410.5798 YYZZ= -669.1231 XXYZ= -22.9499 YYXZ= 18.1170 ZZXY= -7.8056 N-N= 1.898124216116D+03 E-N=-7.041636580835D+03 KE= 1.378344678738D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 594.809 32.752 367.381 29.142 -35.420 282.583 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53897 LenP2D= 109275. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003253 0.000015880 -0.000024885 2 6 -0.000002902 -0.000003754 -0.000011507 3 6 0.000007266 -0.000001935 0.000013260 4 6 0.000021606 0.000016275 0.000023372 5 6 0.000020543 0.000038069 0.000008775 6 6 0.000005897 0.000033419 -0.000015217 7 6 -0.000013216 -0.000004395 -0.000026203 8 8 -0.000097809 0.000069782 0.000031220 9 6 0.000070732 -0.000010854 -0.000034526 10 6 0.000015131 -0.000036330 0.000006305 11 6 -0.000005150 0.000004854 0.000009215 12 6 -0.000012932 -0.000004587 0.000000844 13 8 0.000007983 -0.000031382 0.000026113 14 1 -0.000011692 0.000014565 -0.000043669 15 1 0.000031426 0.000014283 0.000041415 16 1 0.000029804 0.000048449 0.000017841 17 1 0.000048003 -0.000034617 0.000025296 18 1 0.000014874 -0.000040038 -0.000016329 19 1 -0.000009923 -0.000106541 -0.000055144 20 1 -0.000002225 0.000006367 0.000024482 21 1 0.000008306 0.000050494 -0.000026028 22 1 0.000076372 -0.000061528 0.000085864 23 1 -0.000015885 -0.000010694 -0.000005701 24 6 -0.000014579 -0.000003598 -0.000005512 25 6 -0.000013833 -0.000010898 -0.000019358 26 6 -0.000008045 0.000007319 0.000002227 27 6 -0.000018762 -0.000008462 -0.000025451 28 1 -0.000019324 -0.000020964 -0.000029471 29 6 -0.000012046 0.000010275 -0.000000843 30 1 -0.000008447 0.000011591 0.000013963 31 6 -0.000011828 0.000003792 -0.000014072 32 1 -0.000017649 -0.000012480 -0.000035863 33 1 -0.000006103 0.000019245 0.000007299 34 1 0.000015827 -0.000020156 0.000030814 35 17 0.000028400 -0.000028511 0.000059114 36 1 -0.000034533 -0.000020791 0.000003375 37 8 -0.000016499 0.000010794 -0.000022111 38 6 -0.000010256 0.000024822 -0.000007852 39 1 -0.000013383 0.000023884 -0.000011934 40 1 -0.000007345 0.000012464 0.000005406 41 1 -0.000014554 0.000035891 -0.000004525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106541 RMS 0.000028882 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 40 Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 7.19369 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.039672 -0.170720 0.281790 2 6 0 2.833607 -0.296116 -0.396986 3 6 0 2.219007 -1.554414 -0.462011 4 6 0 2.800550 -2.661581 0.152228 5 6 0 4.007100 -2.513653 0.825369 6 6 0 4.630473 -1.271904 0.893370 7 6 0 2.149590 0.862647 -1.075676 8 8 0 2.972286 2.023750 -1.108039 9 6 0 2.491354 3.031745 -0.208537 10 6 0 1.391495 2.376273 0.617807 11 6 0 0.825753 1.347141 -0.391538 12 6 0 0.031246 0.330856 0.296447 13 8 0 1.033107 -1.607342 -1.115572 14 1 0 4.515554 0.798371 0.321773 15 1 0 2.300448 -3.618323 0.099510 16 1 0 4.459513 -3.374894 1.298625 17 1 0 0.633186 3.078918 0.953034 18 1 0 1.804274 1.863590 1.485912 19 1 0 3.319534 3.384222 0.405936 20 1 0 0.245549 1.875432 -1.143507 21 1 0 5.569333 -1.161091 1.417814 22 1 0 2.101404 3.869210 -0.791512 23 1 0 0.575120 -0.287240 0.999508 24 6 0 -1.336843 0.153585 0.256897 25 6 0 -1.918212 -0.853121 1.088529 26 6 0 -2.202993 0.912297 -0.582365 27 6 0 -3.260596 -1.075357 1.089823 28 1 0 -1.268604 -1.449075 1.712341 29 6 0 -3.549933 0.690283 -0.592429 30 1 0 -1.794044 1.676592 -1.225033 31 6 0 -4.096546 -0.309126 0.247337 32 1 0 -3.711346 -1.834968 1.710764 33 1 0 -4.187558 1.273153 -1.236524 34 1 0 0.523869 -2.444823 -0.907319 35 17 0 -0.644560 -3.970001 -0.453604 36 1 0 1.912108 0.584704 -2.103040 37 8 0 -5.382800 -0.596550 0.304645 38 6 0 -6.325791 0.110573 -0.523097 39 1 0 -7.291727 -0.319174 -0.284986 40 1 0 -6.318334 1.171847 -0.282562 41 1 0 -6.095247 -0.045714 -1.575123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389624 0.000000 3 C 2.404718 1.401882 0.000000 4 C 2.785067 2.428612 1.393306 0.000000 5 C 2.405384 2.790825 2.403073 1.389519 0.000000 6 C 1.391288 2.417832 2.780654 2.414355 1.391099 7 C 2.546168 1.507061 2.494712 3.788362 4.296943 8 O 2.808316 2.430351 3.713225 4.854905 5.039537 9 C 3.590751 3.350718 4.601226 5.713118 5.841052 10 C 3.689569 3.201742 4.159457 5.251874 5.549401 11 C 3.617533 2.594571 3.219494 4.501707 5.148549 12 C 4.039712 2.954178 2.985933 4.079770 4.917154 13 O 3.613300 2.340401 1.355102 2.417145 3.665144 14 H 1.080370 2.131540 3.379947 3.865392 3.388456 15 H 3.865758 3.401150 2.140481 1.080849 2.158663 16 H 3.387765 3.872666 3.381398 2.138971 1.081844 17 H 4.755508 4.249148 5.097543 6.188061 6.532721 18 H 3.253510 3.044529 3.955901 4.821665 4.944594 19 H 3.629273 3.798118 5.133675 6.073339 5.952612 20 H 4.540218 3.459907 4.015322 5.365766 6.106537 21 H 2.147382 3.394979 3.861752 3.394015 2.149648 22 H 4.607591 4.247554 5.434896 6.635562 6.854700 23 H 3.540030 2.655379 2.538530 3.362725 4.094597 24 C 5.386344 4.245285 4.009757 5.005411 5.999587 25 C 6.050857 5.009670 4.473540 5.139446 6.159216 26 C 6.394572 5.182853 5.064901 6.192550 7.230774 27 C 7.400351 6.321165 5.715219 6.335036 7.413369 28 H 5.644329 4.754651 4.111244 4.523509 5.454640 29 C 7.688152 6.462256 6.191635 7.219290 8.329712 30 H 6.302009 5.098273 5.208280 6.467371 7.444164 31 C 8.137468 6.960053 6.476119 7.287868 8.418025 32 H 8.055430 7.046068 6.322084 6.746637 7.798650 33 H 8.489838 7.243216 7.045500 8.139067 9.259790 34 H 4.352745 3.195664 1.965864 2.520496 3.890995 35 Cl 6.075966 5.059474 3.746351 3.734672 5.039311 36 H 3.283993 2.129701 2.713483 4.051411 4.750198 37 O 9.432117 8.251781 7.700178 8.441256 9.597743 38 C 10.400470 9.169289 8.705715 9.561956 10.745862 39 H 11.346535 10.125979 9.592247 10.369768 11.563395 40 H 10.459888 9.269629 8.963865 9.901427 11.019301 41 H 10.304384 9.009724 8.523028 9.431951 10.672886 6 7 8 9 10 6 C 0.000000 7 C 3.819455 0.000000 8 O 4.197209 1.423389 0.000000 9 C 4.930662 2.360873 1.434034 0.000000 10 C 4.886319 2.394506 2.366794 1.523869 0.000000 11 C 4.794401 1.566947 2.361943 2.376049 1.548533 12 C 4.906939 2.579323 3.672627 3.688082 2.477354 13 O 4.133934 2.710898 4.116467 4.946749 4.359156 14 H 2.150806 2.748597 2.434665 3.060486 3.512429 15 H 3.400722 4.634966 5.808832 6.659935 6.085228 16 H 2.148494 5.378644 6.095017 6.869513 6.553791 17 H 5.908597 3.365562 3.291320 2.191863 1.086793 18 H 4.262609 2.771798 2.849295 2.169752 1.089421 19 H 4.861652 3.149966 2.064845 1.089816 2.185906 20 H 5.769069 2.157708 2.730998 2.693487 2.160153 21 H 1.081101 4.691232 4.823671 5.449665 5.532385 22 H 5.972108 3.020347 2.065029 1.092368 2.172328 23 H 4.174532 2.847382 3.940664 4.018332 2.811844 24 C 6.168142 3.799175 4.891744 4.812019 3.537574 25 C 6.564963 4.916773 6.084264 6.018209 4.648089 26 C 7.324260 4.380730 5.319320 5.164175 4.062509 27 C 7.895961 6.141283 7.299581 7.186026 5.811928 28 H 5.958289 4.980074 6.164430 6.156688 4.786169 29 C 8.542647 5.722569 6.677074 6.490529 5.359565 30 H 7.379410 4.029523 4.780388 4.608074 3.746101 31 C 8.803702 6.491350 7.566224 7.400654 6.121047 32 H 8.400662 7.027940 8.216221 8.114314 6.705825 33 H 9.421859 6.352466 7.200227 6.982641 5.981743 34 H 4.634913 3.689264 5.099331 5.861066 5.130473 35 Cl 6.076186 5.616826 7.030997 7.675837 6.750455 36 H 4.451402 1.090471 2.045693 3.148441 3.299056 37 O 10.053276 7.795604 8.869561 8.685056 7.404514 38 C 11.133613 8.526608 9.510869 9.293775 8.123519 39 H 12.018114 9.547793 10.560145 10.341334 9.136674 40 H 11.279677 8.510603 9.366043 9.004183 7.855111 41 H 11.074208 8.309747 9.312411 9.223233 8.168615 11 12 13 14 15 11 C 0.000000 12 C 1.461986 0.000000 13 O 3.048966 2.598872 0.000000 14 H 3.797972 4.508684 4.469994 0.000000 15 H 5.203046 4.558955 2.669573 4.946036 0.000000 16 H 6.193422 5.860588 4.548939 4.286434 2.481672 17 H 2.200911 2.888821 5.138103 4.546666 6.954229 18 H 2.179230 2.628256 4.405654 3.137029 5.676237 19 H 3.317320 4.488639 5.697232 2.850294 7.082942 20 H 1.086823 2.122524 3.570818 4.641126 5.995752 21 H 5.662732 5.844124 5.214837 2.480171 4.296687 22 H 2.854487 4.241363 5.589177 4.061721 7.542989 23 H 2.160794 1.082653 2.534954 4.143054 3.857832 24 C 2.553795 1.380092 3.255948 5.888167 5.242322 25 C 3.815901 2.414453 3.759946 6.686455 5.140194 26 C 3.065747 2.470264 4.135848 6.780067 6.424364 27 C 4.976061 3.666484 4.856199 8.035500 6.194563 28 H 4.078169 2.619640 3.649659 6.359337 4.477163 29 C 4.429271 3.707307 5.153350 8.117852 7.298618 30 H 2.768860 2.730859 4.334627 6.555525 6.823152 31 C 5.232629 4.177398 5.464086 8.683338 7.203761 32 H 5.927120 4.549514 5.527190 8.749037 6.474423 33 H 5.084561 4.586527 5.963827 8.854257 8.234424 34 H 3.838770 3.065309 1.002031 5.287960 2.355215 35 Cl 5.517035 4.417766 2.972361 7.068617 3.017065 36 H 2.165807 3.059350 2.559844 3.564169 4.761036 37 O 6.542839 5.492909 6.648503 9.996175 8.258662 38 C 7.258856 6.413430 7.579950 10.895945 9.418296 39 H 8.287427 7.374722 8.464757 11.875561 10.150962 40 H 7.147068 6.431149 7.903258 10.857155 9.867883 41 H 7.158293 6.417047 7.311861 10.812020 9.276617 16 17 18 19 20 16 H 0.000000 17 H 7.510786 0.000000 18 H 5.875975 1.769867 0.000000 19 H 6.912459 2.758441 2.403057 0.000000 20 H 7.161524 2.448291 3.056732 3.758538 0.000000 21 H 2.479280 6.523745 4.830011 5.171592 6.642553 22 H 7.899772 2.413227 3.049173 1.775651 2.746498 23 H 4.971075 3.366979 2.524574 4.622096 3.062398 24 C 6.865355 3.594884 3.781694 5.669310 2.725776 25 C 6.861403 4.689235 4.625509 6.771632 4.136284 26 C 8.142918 3.885306 4.608787 6.130698 2.690328 27 C 8.058011 5.695459 5.869174 7.978325 5.097840 28 H 6.057331 4.969514 4.524112 6.791057 4.636903 29 C 9.178942 5.058904 5.862054 7.446047 4.014218 30 H 8.425754 3.549921 4.509111 5.632472 2.050883 31 C 9.149332 5.860650 6.408934 8.286388 5.055742 32 H 8.324912 6.602680 6.644693 8.853010 6.129514 33 H 10.139189 5.594150 6.607747 7.969361 4.474799 34 H 4.606573 5.829629 5.092093 6.596828 4.335648 35 Cl 5.429181 7.300584 6.617348 8.398658 5.952928 36 H 5.808529 4.146847 3.811530 4.014115 2.316053 37 O 10.275131 7.079659 7.687764 9.570133 6.315549 38 C 11.479979 7.708268 8.556117 10.228010 6.832433 39 H 12.244871 8.711140 9.520387 11.260168 7.897081 40 H 11.804024 7.313497 8.341628 9.912474 6.657388 41 H 11.434370 7.837519 8.684342 10.214067 6.639487 21 22 23 24 25 21 H 0.000000 22 H 6.497044 0.000000 23 H 5.087314 4.776335 0.000000 24 C 7.125403 5.169775 2.097951 0.000000 25 C 7.501107 6.480145 2.558291 1.429356 0.000000 26 C 8.289071 5.226367 3.414546 1.424858 2.447384 27 C 8.836435 7.532544 3.916887 2.429998 1.360656 28 H 6.850333 6.775720 2.292882 2.165985 1.079950 29 C 9.519962 6.487127 4.528341 2.430466 2.805393 30 H 8.322044 4.491105 3.797125 2.173638 3.430370 31 C 9.773693 7.546674 4.731882 2.798241 2.397639 32 H 9.309722 8.519806 4.612497 3.421452 2.136943 33 H 10.400383 6.818254 5.487965 3.407391 3.882891 34 H 5.701834 6.509150 2.879893 3.401378 3.532801 35 Cl 7.071396 8.313106 4.142691 4.241230 3.703418 36 H 5.368380 3.541740 3.489073 4.038670 5.188912 37 O 11.023025 8.783957 6.006274 4.115186 3.561415 38 C 12.119333 9.231306 7.078075 5.049737 4.790907 39 H 13.000585 10.297089 7.971087 5.998148 5.571921 40 H 12.233172 8.855889 7.161867 5.113035 5.034030 41 H 12.093972 9.117333 7.154080 5.102786 5.019419 26 27 28 29 30 26 C 0.000000 27 C 2.804551 0.000000 28 H 3.422694 2.120195 0.000000 29 C 1.365152 2.455845 3.885007 0.000000 30 H 1.079078 3.883628 4.321348 2.110957 0.000000 31 C 2.401213 1.412694 3.382747 1.415208 3.378235 32 H 3.883430 1.079699 2.473035 3.421644 4.962460 33 H 2.120528 3.433169 4.962521 1.077572 2.427304 34 H 4.337237 4.492904 3.326724 5.150137 4.739169 35 Cl 5.126610 4.195805 3.381689 5.493516 5.813815 36 H 4.399298 6.301353 5.367524 5.668067 3.962156 37 O 3.629681 2.312901 4.431142 2.412485 4.515115 38 C 4.200445 3.661060 5.744982 2.836593 4.845809 39 H 5.244061 4.325729 6.445463 3.887744 5.923790 40 H 4.134402 4.035236 6.028983 2.827006 4.648894 41 H 4.129527 4.024593 6.006107 2.825952 4.646423 31 32 33 34 35 31 C 0.000000 32 H 2.148997 0.000000 33 H 2.171114 4.309721 0.000000 34 H 5.219451 5.016306 6.010762 0.000000 35 Cl 5.080309 4.318337 6.376243 1.974146 0.000000 36 H 6.513611 7.212707 6.199253 3.540478 5.477457 37 O 1.319222 2.510898 2.701776 6.306640 5.865666 38 C 2.395673 3.951023 2.536259 7.320896 6.995163 39 H 3.239236 4.370329 3.616185 8.123375 7.585631 40 H 2.722208 4.450918 2.336774 7.764429 7.658954 41 H 2.717637 4.436380 2.343787 7.072085 6.809393 36 37 38 39 40 36 H 0.000000 37 O 7.772258 0.000000 38 C 8.401429 1.440281 0.000000 39 H 9.425121 2.017078 1.083703 0.000000 40 H 8.449796 2.085009 1.088217 1.780631 0.000000 41 H 8.049463 2.084353 1.088271 1.780673 1.789674 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3880279 0.1577455 0.1205590 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1898.0701071404 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1897.9786571458 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53893 LenP2D= 109275. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.91D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000434 -0.000806 -0.000495 Rot= 1.000000 0.000783 0.000009 -0.000111 Ang= 0.09 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26605452. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 2961. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2974 2888. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 2961. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2202 222. Error on total polarization charges = 0.01957 SCF Done: E(RB3LYP) = -1383.68768365 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.56497219D+02 **** Warning!!: The smallest alpha delta epsilon is 0.95493650D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41704 -19.20879 -19.14876 -19.14151 -10.29536 Alpha occ. eigenvalues -- -10.25687 -10.24734 -10.24226 -10.23724 -10.22783 Alpha occ. eigenvalues -- -10.22691 -10.22198 -10.22107 -10.21369 -10.21143 Alpha occ. eigenvalues -- -10.20536 -10.19557 -10.18255 -10.17874 -10.17817 Alpha occ. eigenvalues -- -10.17326 -10.17157 -9.34980 -7.10612 -7.10542 Alpha occ. eigenvalues -- -7.10537 -1.12145 -1.05811 -1.05301 -0.90621 Alpha occ. eigenvalues -- -0.86229 -0.85168 -0.80400 -0.79795 -0.78640 Alpha occ. eigenvalues -- -0.75502 -0.74439 -0.73094 -0.70900 -0.69092 Alpha occ. eigenvalues -- -0.65813 -0.63822 -0.62948 -0.61226 -0.60678 Alpha occ. eigenvalues -- -0.57849 -0.57124 -0.54685 -0.54576 -0.52865 Alpha occ. eigenvalues -- -0.51411 -0.50467 -0.49815 -0.48755 -0.47850 Alpha occ. eigenvalues -- -0.47824 -0.46765 -0.45299 -0.44553 -0.44338 Alpha occ. eigenvalues -- -0.43459 -0.43207 -0.42772 -0.42086 -0.41518 Alpha occ. eigenvalues -- -0.40240 -0.39575 -0.38837 -0.37784 -0.37381 Alpha occ. eigenvalues -- -0.36859 -0.36214 -0.35788 -0.34679 -0.34244 Alpha occ. eigenvalues -- -0.34021 -0.30281 -0.28343 -0.27538 -0.25936 Alpha occ. eigenvalues -- -0.25550 -0.25001 -0.24919 -0.23149 Alpha virt. eigenvalues -- -0.13600 -0.04383 -0.01926 -0.00772 -0.00367 Alpha virt. eigenvalues -- 0.03259 0.04144 0.04527 0.05006 0.05606 Alpha virt. eigenvalues -- 0.06560 0.07328 0.07605 0.08480 0.08584 Alpha virt. eigenvalues -- 0.09239 0.09604 0.09836 0.10460 0.10975 Alpha virt. eigenvalues -- 0.11252 0.11602 0.12187 0.12354 0.13020 Alpha virt. eigenvalues -- 0.13334 0.14201 0.14350 0.14975 0.15608 Alpha virt. eigenvalues -- 0.16593 0.16786 0.17279 0.17856 0.18374 Alpha virt. eigenvalues -- 0.18805 0.19565 0.19892 0.20138 0.20359 Alpha virt. eigenvalues -- 0.21075 0.21338 0.21417 0.21965 0.22768 Alpha virt. eigenvalues -- 0.22859 0.23299 0.23646 0.24451 0.24727 Alpha virt. eigenvalues -- 0.25004 0.25682 0.26121 0.26984 0.27196 Alpha virt. eigenvalues -- 0.27686 0.28020 0.28375 0.29182 0.29437 Alpha virt. eigenvalues -- 0.30359 0.30501 0.31047 0.31994 0.32420 Alpha virt. eigenvalues -- 0.32549 0.33408 0.33482 0.33836 0.34093 Alpha virt. eigenvalues -- 0.34837 0.35051 0.35256 0.35401 0.36185 Alpha virt. eigenvalues -- 0.36505 0.36912 0.37313 0.37793 0.38181 Alpha virt. eigenvalues -- 0.38547 0.38861 0.39368 0.39541 0.39871 Alpha virt. eigenvalues -- 0.40257 0.40465 0.40784 0.41138 0.41563 Alpha virt. eigenvalues -- 0.42221 0.42460 0.42912 0.42998 0.43414 Alpha virt. eigenvalues -- 0.44009 0.44267 0.44729 0.44930 0.45251 Alpha virt. eigenvalues -- 0.45572 0.46018 0.46360 0.46642 0.47235 Alpha virt. eigenvalues -- 0.47568 0.47711 0.47981 0.48318 0.49028 Alpha virt. eigenvalues -- 0.49207 0.49382 0.50219 0.50350 0.51120 Alpha virt. eigenvalues -- 0.51690 0.51918 0.52668 0.53491 0.53989 Alpha virt. eigenvalues -- 0.54165 0.55236 0.55630 0.57169 0.58053 Alpha virt. eigenvalues -- 0.58246 0.58624 0.59636 0.59853 0.60301 Alpha virt. eigenvalues -- 0.60634 0.61349 0.61739 0.61948 0.62374 Alpha virt. eigenvalues -- 0.63321 0.64116 0.64760 0.64883 0.66008 Alpha virt. eigenvalues -- 0.66464 0.67000 0.67236 0.67657 0.67982 Alpha virt. eigenvalues -- 0.68158 0.68881 0.69392 0.70853 0.71257 Alpha virt. eigenvalues -- 0.71906 0.72159 0.72982 0.73497 0.74198 Alpha virt. eigenvalues -- 0.74484 0.75213 0.75812 0.76415 0.77095 Alpha virt. eigenvalues -- 0.77475 0.78269 0.78978 0.79054 0.79776 Alpha virt. eigenvalues -- 0.80123 0.81181 0.81487 0.82174 0.83113 Alpha virt. eigenvalues -- 0.83490 0.84443 0.85019 0.85937 0.86555 Alpha virt. eigenvalues -- 0.87076 0.87699 0.88224 0.89182 0.89780 Alpha virt. eigenvalues -- 0.90480 0.91007 0.91722 0.92042 0.92581 Alpha virt. eigenvalues -- 0.92910 0.93675 0.94710 0.94802 0.95220 Alpha virt. eigenvalues -- 0.95477 0.96030 0.96548 0.97221 0.97683 Alpha virt. eigenvalues -- 0.98033 0.99128 0.99460 0.99727 1.00234 Alpha virt. eigenvalues -- 1.00564 1.01375 1.01956 1.02498 1.03399 Alpha virt. eigenvalues -- 1.04278 1.04547 1.04921 1.05139 1.06442 Alpha virt. eigenvalues -- 1.06901 1.07632 1.07963 1.08436 1.08739 Alpha virt. eigenvalues -- 1.09418 1.10727 1.10939 1.11893 1.12934 Alpha virt. eigenvalues -- 1.13267 1.14270 1.15446 1.15600 1.16854 Alpha virt. eigenvalues -- 1.17007 1.17456 1.18085 1.18646 1.19176 Alpha virt. eigenvalues -- 1.19366 1.20044 1.20877 1.21448 1.22017 Alpha virt. eigenvalues -- 1.22043 1.23565 1.23911 1.24724 1.25334 Alpha virt. eigenvalues -- 1.25591 1.26929 1.27214 1.27819 1.29239 Alpha virt. eigenvalues -- 1.29673 1.30135 1.30434 1.31289 1.31798 Alpha virt. eigenvalues -- 1.32149 1.32931 1.33142 1.34076 1.34368 Alpha virt. eigenvalues -- 1.35105 1.35403 1.35451 1.36375 1.36782 Alpha virt. eigenvalues -- 1.37829 1.38190 1.38813 1.39022 1.39434 Alpha virt. eigenvalues -- 1.40007 1.40247 1.41395 1.42082 1.43173 Alpha virt. eigenvalues -- 1.43621 1.44013 1.44459 1.45246 1.45269 Alpha virt. eigenvalues -- 1.45778 1.47430 1.47489 1.48013 1.49225 Alpha virt. eigenvalues -- 1.49548 1.50303 1.50584 1.51507 1.52299 Alpha virt. eigenvalues -- 1.52464 1.52794 1.53099 1.54253 1.55016 Alpha virt. eigenvalues -- 1.55423 1.56542 1.57367 1.57600 1.58311 Alpha virt. eigenvalues -- 1.59253 1.59631 1.59929 1.61683 1.62485 Alpha virt. eigenvalues -- 1.63467 1.64082 1.64360 1.65097 1.65619 Alpha virt. eigenvalues -- 1.66435 1.67199 1.67783 1.67960 1.69442 Alpha virt. eigenvalues -- 1.70452 1.72326 1.72902 1.73468 1.74056 Alpha virt. eigenvalues -- 1.74553 1.76053 1.77158 1.78026 1.79102 Alpha virt. eigenvalues -- 1.80162 1.81101 1.81409 1.82488 1.83398 Alpha virt. eigenvalues -- 1.83983 1.84316 1.85221 1.85652 1.86716 Alpha virt. eigenvalues -- 1.87193 1.87859 1.88569 1.89884 1.90305 Alpha virt. eigenvalues -- 1.90631 1.91377 1.93061 1.93535 1.94262 Alpha virt. eigenvalues -- 1.95935 1.96897 1.97463 1.98372 1.99497 Alpha virt. eigenvalues -- 2.00344 2.00378 2.01605 2.03260 2.03326 Alpha virt. eigenvalues -- 2.04163 2.05124 2.06405 2.07353 2.08994 Alpha virt. eigenvalues -- 2.09720 2.10834 2.11290 2.11800 2.13060 Alpha virt. eigenvalues -- 2.14143 2.15005 2.15757 2.16434 2.16857 Alpha virt. eigenvalues -- 2.17291 2.18228 2.18446 2.19077 2.19531 Alpha virt. eigenvalues -- 2.21475 2.21897 2.22658 2.23268 2.24101 Alpha virt. eigenvalues -- 2.25098 2.26087 2.26969 2.27974 2.28292 Alpha virt. eigenvalues -- 2.29112 2.30824 2.31572 2.31869 2.33245 Alpha virt. eigenvalues -- 2.33873 2.34344 2.35478 2.36691 2.37140 Alpha virt. eigenvalues -- 2.37499 2.38524 2.40452 2.42151 2.42441 Alpha virt. eigenvalues -- 2.43544 2.45476 2.46498 2.48231 2.49521 Alpha virt. eigenvalues -- 2.50170 2.50389 2.52317 2.53770 2.54368 Alpha virt. eigenvalues -- 2.55256 2.56677 2.57842 2.58329 2.60385 Alpha virt. eigenvalues -- 2.61705 2.62178 2.62896 2.64137 2.64197 Alpha virt. eigenvalues -- 2.66163 2.66254 2.66771 2.67524 2.68425 Alpha virt. eigenvalues -- 2.69059 2.70502 2.70724 2.71126 2.72076 Alpha virt. eigenvalues -- 2.72365 2.73424 2.73493 2.74153 2.75346 Alpha virt. eigenvalues -- 2.76032 2.76300 2.76481 2.76963 2.77890 Alpha virt. eigenvalues -- 2.78535 2.78691 2.80030 2.80161 2.81332 Alpha virt. eigenvalues -- 2.82260 2.82705 2.83754 2.84154 2.84696 Alpha virt. eigenvalues -- 2.85152 2.85487 2.86075 2.86346 2.87097 Alpha virt. eigenvalues -- 2.87793 2.88780 2.89406 2.89759 2.90950 Alpha virt. eigenvalues -- 2.91521 2.92065 2.92681 2.93098 2.93430 Alpha virt. eigenvalues -- 2.95224 2.95629 2.96114 2.96373 2.97459 Alpha virt. eigenvalues -- 2.98112 2.98164 2.98619 2.99568 3.00418 Alpha virt. eigenvalues -- 3.01051 3.01138 3.01700 3.02423 3.03030 Alpha virt. eigenvalues -- 3.03158 3.03621 3.04204 3.04845 3.05181 Alpha virt. eigenvalues -- 3.05845 3.06272 3.06796 3.07021 3.07558 Alpha virt. eigenvalues -- 3.08392 3.09438 3.10009 3.10329 3.11065 Alpha virt. eigenvalues -- 3.12144 3.12488 3.13317 3.13481 3.13807 Alpha virt. eigenvalues -- 3.14860 3.15299 3.15938 3.16217 3.16612 Alpha virt. eigenvalues -- 3.17445 3.17589 3.18519 3.19676 3.20193 Alpha virt. eigenvalues -- 3.20342 3.21339 3.21688 3.22857 3.23001 Alpha virt. eigenvalues -- 3.23595 3.24587 3.24820 3.25355 3.26438 Alpha virt. eigenvalues -- 3.26921 3.27418 3.27640 3.28318 3.28719 Alpha virt. eigenvalues -- 3.29135 3.29397 3.30417 3.31131 3.31339 Alpha virt. eigenvalues -- 3.32530 3.33779 3.34282 3.34802 3.35259 Alpha virt. eigenvalues -- 3.35844 3.36690 3.36999 3.37718 3.38208 Alpha virt. eigenvalues -- 3.38631 3.39067 3.40128 3.41119 3.41578 Alpha virt. eigenvalues -- 3.42553 3.42952 3.43872 3.44767 3.44904 Alpha virt. eigenvalues -- 3.45121 3.45458 3.45845 3.46069 3.47384 Alpha virt. eigenvalues -- 3.48362 3.49046 3.49538 3.50201 3.50675 Alpha virt. eigenvalues -- 3.51017 3.51259 3.52221 3.52445 3.53121 Alpha virt. eigenvalues -- 3.53831 3.54694 3.55104 3.56283 3.57042 Alpha virt. eigenvalues -- 3.57680 3.58594 3.59406 3.59652 3.60406 Alpha virt. eigenvalues -- 3.61417 3.62014 3.63026 3.63543 3.64486 Alpha virt. eigenvalues -- 3.64920 3.66278 3.67377 3.67579 3.67832 Alpha virt. eigenvalues -- 3.68617 3.69183 3.70789 3.71120 3.71959 Alpha virt. eigenvalues -- 3.72088 3.73099 3.73547 3.74336 3.75674 Alpha virt. eigenvalues -- 3.76209 3.76906 3.77331 3.77674 3.78319 Alpha virt. eigenvalues -- 3.79457 3.79817 3.80174 3.80781 3.81601 Alpha virt. eigenvalues -- 3.81873 3.82306 3.83005 3.84291 3.85324 Alpha virt. eigenvalues -- 3.85605 3.86170 3.86376 3.86845 3.87035 Alpha virt. eigenvalues -- 3.88013 3.88587 3.88809 3.89944 3.90367 Alpha virt. eigenvalues -- 3.91250 3.91411 3.91881 3.92797 3.94282 Alpha virt. eigenvalues -- 3.95263 3.96187 3.96905 3.97533 3.97740 Alpha virt. eigenvalues -- 3.98406 3.99205 3.99672 4.00647 4.01889 Alpha virt. eigenvalues -- 4.02754 4.03077 4.04932 4.05074 4.05182 Alpha virt. eigenvalues -- 4.06385 4.07488 4.07942 4.09032 4.09328 Alpha virt. eigenvalues -- 4.09427 4.10179 4.10908 4.11811 4.12033 Alpha virt. eigenvalues -- 4.12939 4.13563 4.14304 4.15157 4.15855 Alpha virt. eigenvalues -- 4.16483 4.18317 4.18765 4.19343 4.19691 Alpha virt. eigenvalues -- 4.20593 4.20860 4.21308 4.22073 4.22849 Alpha virt. eigenvalues -- 4.23069 4.23909 4.24412 4.24736 4.25495 Alpha virt. eigenvalues -- 4.25812 4.27060 4.27856 4.28438 4.28682 Alpha virt. eigenvalues -- 4.29123 4.30033 4.30414 4.31923 4.32870 Alpha virt. eigenvalues -- 4.33694 4.34173 4.34520 4.35776 4.37275 Alpha virt. eigenvalues -- 4.38137 4.38326 4.38851 4.40162 4.42261 Alpha virt. eigenvalues -- 4.43785 4.44164 4.45041 4.45507 4.47342 Alpha virt. eigenvalues -- 4.47912 4.48501 4.49203 4.50478 4.51991 Alpha virt. eigenvalues -- 4.52356 4.52707 4.53185 4.53542 4.54942 Alpha virt. eigenvalues -- 4.56374 4.58239 4.59550 4.60565 4.61031 Alpha virt. eigenvalues -- 4.61368 4.63608 4.65297 4.65641 4.66420 Alpha virt. eigenvalues -- 4.67884 4.68687 4.69062 4.69966 4.70527 Alpha virt. eigenvalues -- 4.70793 4.71432 4.72513 4.72739 4.73811 Alpha virt. eigenvalues -- 4.74582 4.75758 4.76670 4.77488 4.80179 Alpha virt. eigenvalues -- 4.81092 4.81252 4.81827 4.83306 4.84732 Alpha virt. eigenvalues -- 4.87331 4.89198 4.89811 4.90423 4.90614 Alpha virt. eigenvalues -- 4.92076 4.93484 4.94152 4.95743 4.96034 Alpha virt. eigenvalues -- 4.96496 4.96973 4.99158 4.99768 5.00180 Alpha virt. eigenvalues -- 5.02166 5.02438 5.03877 5.04524 5.06120 Alpha virt. eigenvalues -- 5.07814 5.09514 5.11263 5.11718 5.13398 Alpha virt. eigenvalues -- 5.14239 5.14764 5.16539 5.17433 5.18452 Alpha virt. eigenvalues -- 5.18986 5.19246 5.21529 5.23312 5.24868 Alpha virt. eigenvalues -- 5.25703 5.26078 5.26633 5.29255 5.29545 Alpha virt. eigenvalues -- 5.30331 5.31125 5.31836 5.32303 5.34288 Alpha virt. eigenvalues -- 5.35448 5.36383 5.37360 5.39149 5.40281 Alpha virt. eigenvalues -- 5.42225 5.42728 5.44154 5.45511 5.48117 Alpha virt. eigenvalues -- 5.50676 5.51872 5.52330 5.53559 5.54580 Alpha virt. eigenvalues -- 5.54791 5.55669 5.57507 5.58785 5.60280 Alpha virt. eigenvalues -- 5.61649 5.64005 5.64667 5.66153 5.68593 Alpha virt. eigenvalues -- 5.69587 5.71043 5.73282 5.75212 5.76611 Alpha virt. eigenvalues -- 5.79569 5.81819 5.84477 5.87504 5.89319 Alpha virt. eigenvalues -- 5.93248 5.95451 5.99586 6.00825 6.05897 Alpha virt. eigenvalues -- 6.06965 6.09573 6.09994 6.19909 6.20751 Alpha virt. eigenvalues -- 6.25443 6.31692 6.32594 6.42044 6.43341 Alpha virt. eigenvalues -- 6.49551 6.58313 6.66405 6.68033 6.78628 Alpha virt. eigenvalues -- 6.81659 6.84360 6.85925 6.90562 6.90634 Alpha virt. eigenvalues -- 6.91618 6.92642 7.15802 7.17550 7.25431 Alpha virt. eigenvalues -- 7.28416 7.41179 7.47048 7.48873 7.57348 Alpha virt. eigenvalues -- 8.13061 8.13282 8.16928 8.19612 8.27213 Alpha virt. eigenvalues -- 10.78285 10.81993 10.96789 22.66627 22.79941 Alpha virt. eigenvalues -- 23.01861 23.06163 23.11744 23.13923 23.14711 Alpha virt. eigenvalues -- 23.20144 23.22334 23.25776 23.27803 23.32562 Alpha virt. eigenvalues -- 23.35597 23.41107 23.48617 23.55477 24.02365 Alpha virt. eigenvalues -- 24.05868 24.81627 44.24320 44.31247 44.42034 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.338351 0.013231 0.267229 -0.276479 0.145222 0.299966 2 C 0.013231 6.456867 -0.467988 0.347995 -0.297573 0.158486 3 C 0.267229 -0.467988 5.922206 -0.028270 0.306475 -0.284805 4 C -0.276479 0.347995 -0.028270 5.500741 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-0.027098 -0.036204 -0.035968 38 C 0.229678 4.764378 0.404149 0.409145 0.409813 39 H -0.027098 0.404149 0.516411 -0.018717 -0.018483 40 H -0.036204 0.409145 -0.018717 0.538701 -0.031391 41 H -0.035968 0.409813 -0.018483 -0.031391 0.536669 Mulliken charges: 1 1 C -0.181861 2 C -0.043406 3 C 0.138845 4 C -0.172404 5 C -0.145004 6 C -0.177953 7 C 0.227789 8 O -0.374576 9 C 0.012832 10 C -0.178837 11 C 0.036713 12 C 0.073412 13 O -0.390603 14 H 0.148743 15 H 0.108096 16 H 0.148417 17 H 0.112211 18 H 0.104178 19 H 0.097201 20 H 0.082791 21 H 0.145306 22 H 0.097318 23 H 0.174869 24 C -0.001454 25 C -0.053380 26 C -0.141123 27 C -0.186266 28 H 0.134130 29 C -0.147638 30 H 0.161785 31 C 0.314049 32 H 0.153496 33 H 0.154988 34 H 0.231273 35 Cl -0.824704 36 H 0.117727 37 O -0.228055 38 C -0.154303 39 H 0.142784 40 H 0.140687 41 H 0.141928 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033118 2 C -0.043406 3 C 0.138845 4 C -0.064309 5 C 0.003413 6 C -0.032648 7 C 0.345517 8 O -0.374576 9 C 0.207351 10 C 0.037552 11 C 0.119504 12 C 0.248280 13 O -0.159330 24 C -0.001454 25 C 0.080750 26 C 0.020662 27 C -0.032770 29 C 0.007350 31 C 0.314049 35 Cl -0.824704 37 O -0.228055 38 C 0.271096 Electronic spatial extent (au): = 8840.2347 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.6706 Y= 17.1923 Z= 3.2081 Tot= 19.5204 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.8288 YY= -181.1259 ZZ= -136.7838 XY= -13.8996 XZ= 14.2375 YZ= -10.7101 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 46.7507 YY= -45.5464 ZZ= -1.2043 XY= -13.8996 XZ= 14.2375 YZ= -10.7101 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -372.3796 YYY= 439.5157 ZZZ= 27.1962 XYY= 38.3508 XXY= 91.1631 XXZ= 2.1487 XZZ= -29.4162 YZZ= 66.4268 YYZ= 48.6404 XYZ= 19.9999 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5924.5228 YYYY= -4150.6726 ZZZZ= -590.2754 XXXY= -169.3857 XXXZ= 420.2874 YYYX= -174.5306 YYYZ= -73.6204 ZZZX= -29.5573 ZZZY= 43.1919 XXYY= -1853.0428 XXZZ= -1411.8999 YYZZ= -668.6506 XXYZ= -22.2803 YYXZ= 18.7524 ZZXY= -7.8005 N-N= 1.897978657146D+03 E-N=-7.041339900504D+03 KE= 1.378344801433D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 595.174 32.745 367.398 29.194 -35.549 282.415 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53893 LenP2D= 109275. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002679 0.000014506 -0.000024409 2 6 -0.000001642 -0.000005136 -0.000010277 3 6 0.000007174 -0.000001715 0.000012480 4 6 0.000021121 0.000015344 0.000021738 5 6 0.000019746 0.000035764 0.000006994 6 6 0.000006324 0.000030284 -0.000015537 7 6 -0.000012490 -0.000004309 -0.000022499 8 8 -0.000091656 0.000070732 0.000030694 9 6 0.000066958 -0.000009976 -0.000032473 10 6 0.000013411 -0.000033993 0.000006343 11 6 -0.000005342 0.000003728 0.000009079 12 6 -0.000012507 -0.000004809 0.000000882 13 8 0.000007432 -0.000030373 0.000025493 14 1 -0.000010698 0.000013454 -0.000041557 15 1 0.000029888 0.000014033 0.000038707 16 1 0.000028581 0.000045187 0.000015299 17 1 0.000043126 -0.000032368 0.000023525 18 1 0.000012020 -0.000035945 -0.000014377 19 1 -0.000010691 -0.000103109 -0.000052264 20 1 -0.000002051 0.000005012 0.000023398 21 1 0.000008341 0.000046399 -0.000026655 22 1 0.000073227 -0.000058909 0.000083180 23 1 -0.000015189 -0.000010668 -0.000005562 24 6 -0.000014034 -0.000004497 -0.000005590 25 6 -0.000012879 -0.000010728 -0.000019941 26 6 -0.000006992 0.000006531 0.000002268 27 6 -0.000018575 -0.000008793 -0.000025794 28 1 -0.000018671 -0.000021221 -0.000031073 29 6 -0.000011704 0.000009402 -0.000000575 30 1 -0.000007938 0.000010278 0.000014098 31 6 -0.000010859 0.000003327 -0.000013744 32 1 -0.000016646 -0.000012138 -0.000036047 33 1 -0.000005187 0.000018057 0.000007698 34 1 0.000015348 -0.000016656 0.000030099 35 17 0.000026204 -0.000022779 0.000063159 36 1 -0.000032003 -0.000019175 0.000002142 37 8 -0.000016088 0.000010914 -0.000022070 38 6 -0.000009219 0.000024507 -0.000007475 39 1 -0.000012698 0.000023570 -0.000011157 40 1 -0.000006442 0.000011280 0.000005253 41 1 -0.000014018 0.000034988 -0.000003454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103109 RMS 0.000027664 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 40 Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09988 NET REACTION COORDINATE UP TO THIS POINT = 7.29356 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.039762 -0.166253 0.276670 2 6 0 2.832519 -0.295588 -0.399298 3 6 0 2.220015 -1.555121 -0.459753 4 6 0 2.804535 -2.659451 0.156838 5 6 0 4.011967 -2.507489 0.827474 6 6 0 4.633525 -1.264560 0.890475 7 6 0 2.145121 0.860512 -1.079090 8 8 0 2.965316 2.022940 -1.117755 9 6 0 2.495299 3.025964 -0.206624 10 6 0 1.395218 2.370628 0.620063 11 6 0 0.823954 1.345948 -0.390566 12 6 0 0.028679 0.329427 0.296156 13 8 0 1.033420 -1.612242 -1.111675 14 1 0 4.514426 0.803604 0.312676 15 1 0 2.306013 -3.617208 0.107817 16 1 0 4.466599 -3.366519 1.302616 17 1 0 0.639846 3.074491 0.959297 18 1 0 1.808325 1.854086 1.485687 19 1 0 3.328351 3.368179 0.407167 20 1 0 0.243622 1.877572 -1.140090 21 1 0 5.573207 -1.150609 1.412764 22 1 0 2.108340 3.870578 -0.781015 23 1 0 0.571997 -0.289812 0.998600 24 6 0 -1.339423 0.152602 0.255510 25 6 0 -1.921548 -0.856048 1.084320 26 6 0 -2.204991 0.913923 -0.582059 27 6 0 -3.264041 -1.077612 1.084561 28 1 0 -1.272434 -1.454358 1.706362 29 6 0 -3.552063 0.692826 -0.592903 30 1 0 -1.795498 1.679732 -1.222571 31 6 0 -4.099426 -0.308447 0.244167 32 1 0 -3.715356 -1.838719 1.703259 33 1 0 -4.189228 1.277863 -1.235492 34 1 0 0.525973 -2.449943 -0.900032 35 17 0 -0.639252 -3.975434 -0.439040 36 1 0 1.904432 0.579940 -2.104913 37 8 0 -5.385893 -0.594983 0.300761 38 6 0 -6.328424 0.115487 -0.524650 39 1 0 -7.294727 -0.313949 -0.287469 40 1 0 -6.319779 1.176054 -0.281050 41 1 0 -6.098379 -0.038008 -1.577194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389639 0.000000 3 C 2.404736 1.401871 0.000000 4 C 2.784992 2.428563 1.393339 0.000000 5 C 2.405316 2.790802 2.403134 1.389509 0.000000 6 C 1.391255 2.417860 2.780751 2.414363 1.391106 7 C 2.545977 1.507050 2.494889 3.788467 4.296921 8 O 2.809168 2.430923 3.713619 4.855432 5.040257 9 C 3.578993 3.344181 4.596325 5.705408 5.829987 10 C 3.680666 3.195879 4.154251 5.244278 5.539533 11 C 3.615713 2.594042 3.220245 4.501731 5.147430 12 C 4.041641 2.955642 2.987452 4.081443 4.919042 13 O 3.613375 2.340473 1.355090 2.417151 3.665175 14 H 1.080381 2.131652 3.380023 3.865328 3.388336 15 H 3.865681 3.401109 2.140499 1.080846 2.158625 16 H 3.387692 3.872641 3.381456 2.138973 1.081841 17 H 4.746349 4.243940 5.093520 6.181254 6.522812 18 H 3.243887 3.036979 3.946761 4.809396 4.930783 19 H 3.607678 3.784101 5.120434 6.055524 5.930216 20 H 4.538184 3.460316 4.019001 5.368881 6.107413 21 H 2.147352 3.394997 3.861846 3.394038 2.149688 22 H 4.598380 4.245831 5.436350 6.633667 6.847684 23 H 3.544270 2.657841 2.538458 3.362734 4.096434 24 C 5.388669 4.246734 4.012171 5.008969 6.003382 25 C 6.055191 5.011626 4.474976 5.142796 6.164400 26 C 6.395400 5.183901 5.068710 6.197607 7.234875 27 C 7.404647 6.323088 5.717323 6.339598 7.419631 28 H 5.650014 4.756805 4.110889 4.524926 5.459526 29 C 7.689602 6.463539 6.195795 7.225386 8.335108 30 H 6.301242 5.098844 5.212534 6.472370 7.447292 31 C 8.140496 6.961759 6.479586 7.293801 8.424413 32 H 8.060656 7.048169 6.323581 6.750853 7.805497 33 H 8.490488 7.244301 7.050246 8.145781 9.265221 34 H 4.352767 3.195643 1.965789 2.520459 3.890982 35 Cl 6.075794 5.059254 3.746164 3.734508 5.039123 36 H 3.284567 2.130027 2.713785 4.052081 4.751086 37 O 9.435432 8.253607 7.703900 8.447832 9.604940 38 C 10.402922 9.171019 8.710393 9.569517 10.753229 39 H 11.349481 10.127880 9.596901 10.377567 11.571346 40 H 10.461020 9.270614 8.967682 9.907369 11.024622 41 H 10.307045 9.011922 8.529126 9.441436 10.681754 6 7 8 9 10 6 C 0.000000 7 C 3.819329 0.000000 8 O 4.198043 1.423185 0.000000 9 C 4.917747 2.360722 1.434270 0.000000 10 C 4.875895 2.393727 2.367722 1.524158 0.000000 11 C 4.792563 1.566907 2.360626 2.376907 1.548446 12 C 4.909034 2.579279 3.673005 3.688945 2.477670 13 O 4.134034 2.711356 4.116650 4.946632 4.358104 14 H 2.150660 2.748428 2.435704 3.047201 3.504214 15 H 3.400709 4.635150 5.809302 6.653303 6.078333 16 H 2.148477 5.378621 6.095762 6.857672 6.543250 17 H 5.897590 3.364904 3.290549 2.191902 1.086779 18 H 4.249940 2.771048 2.853954 2.170058 1.089394 19 H 4.837286 3.146011 2.065635 1.089874 2.185735 20 H 5.767793 2.157274 2.725665 2.694478 2.160420 21 H 1.081098 4.691025 4.824525 5.435044 5.521149 22 H 5.961551 3.025013 2.064357 1.092261 2.172881 23 H 4.178258 2.848642 3.944079 4.018213 2.810503 24 C 6.171518 3.797939 4.890276 4.814029 3.539886 25 C 6.570650 4.915762 6.084336 6.020390 4.650581 26 C 7.326626 4.378740 5.314976 5.166662 4.065537 27 C 7.902162 6.139767 7.298528 7.188637 5.815050 28 H 5.965069 4.979663 6.166503 6.158621 4.788207 29 C 8.546088 5.720350 6.672398 6.493330 5.363011 30 H 7.380119 4.027429 4.774320 4.610361 3.748774 31 C 8.808877 6.489364 7.563120 7.403508 6.124529 32 H 8.407978 7.026557 8.215955 8.116960 6.708940 33 H 9.424682 6.350010 7.194199 6.985509 5.985253 34 H 4.634979 3.689554 5.099459 5.860429 5.128761 35 Cl 6.076070 5.616829 7.030936 7.674569 6.747835 36 H 4.452245 1.090396 2.045044 3.152088 3.300206 37 O 10.059067 7.793499 8.866138 8.688032 7.408122 38 C 11.138736 8.524285 9.505986 9.296780 8.127156 39 H 12.023910 9.545510 10.555516 10.344379 9.140334 40 H 11.282905 8.508288 9.361105 9.007403 7.858765 41 H 11.080054 8.307271 9.306405 9.225926 8.172115 11 12 13 14 15 11 C 0.000000 12 C 1.461973 0.000000 13 O 3.052010 2.600302 0.000000 14 H 3.795823 4.510769 4.470177 0.000000 15 H 5.203634 4.560444 2.669558 4.945972 0.000000 16 H 6.192179 5.862431 4.548956 4.286279 2.481637 17 H 2.200883 2.889405 5.138997 4.537336 6.948379 18 H 2.178880 2.628062 4.400249 3.130887 5.664034 19 H 3.316293 4.487112 5.690183 2.827145 7.066146 20 H 1.086828 2.122677 3.578183 4.637209 6.000278 21 H 5.660407 5.846290 5.214936 2.479952 4.296691 22 H 2.859345 4.245590 5.596973 4.048672 7.542947 23 H 2.160782 1.082625 2.532784 4.148349 3.856407 24 C 2.553759 1.380081 3.257952 5.890214 5.246187 25 C 3.816000 2.414527 3.758465 6.691161 5.142940 26 C 3.065587 2.470259 4.141173 6.779623 6.430882 27 C 4.976077 3.666517 4.855662 8.039858 6.199118 28 H 4.078439 2.619821 3.644615 6.366200 4.476443 29 C 4.429111 3.707317 5.158403 8.117918 7.306466 30 H 2.768604 2.730838 4.341908 6.552841 6.830073 31 C 5.232550 4.177421 5.466654 8.685609 7.210835 32 H 5.927187 4.549571 5.525036 8.754708 6.478066 33 H 5.084341 4.586526 5.970268 8.852985 8.243443 34 H 3.841502 3.066442 1.002017 5.288098 2.355166 35 Cl 5.519097 4.417972 2.972364 7.068570 3.016946 36 H 2.166376 3.057178 2.559462 3.564664 4.761670 37 O 6.542732 5.492918 6.651119 9.998625 8.266588 38 C 7.258686 6.413444 7.584616 10.896881 9.427965 39 H 8.287271 7.374743 8.468938 11.877087 10.160806 40 H 7.146592 6.430620 7.907849 10.856852 9.875771 41 H 7.158360 6.417577 7.318298 10.812565 9.288904 16 17 18 19 20 16 H 0.000000 17 H 7.499900 0.000000 18 H 5.861284 1.769694 0.000000 19 H 6.888657 2.760282 2.401284 0.000000 20 H 7.162460 2.448884 3.056723 3.759184 0.000000 21 H 2.479308 6.511156 4.817453 5.144905 6.640138 22 H 7.891671 2.412242 3.048637 1.775558 2.752849 23 H 4.972572 3.365216 2.522312 4.618244 3.062577 24 C 6.869536 3.598647 3.783741 5.670189 2.725665 25 C 6.867207 4.693134 4.627944 6.772301 4.136259 26 C 8.147656 3.890621 4.611527 6.133499 2.689930 27 C 8.065322 5.700525 5.872363 7.980197 5.097635 28 H 6.062661 4.972463 4.526098 6.790581 4.637076 29 C 9.185325 5.064954 5.865391 7.449681 4.013759 30 H 8.429417 3.554828 4.511386 5.635665 2.050354 31 C 9.156905 5.866548 6.412444 8.289513 5.055385 32 H 8.333011 6.607640 6.647947 8.854685 6.129353 33 H 10.145719 5.600440 6.611164 7.973816 4.474250 34 H 4.606549 5.830047 5.085346 6.588826 4.343356 35 Cl 5.428983 7.300198 6.608972 8.389672 5.960589 36 H 5.809517 4.148656 3.811180 4.014021 2.317978 37 O 10.283809 7.085778 7.691473 9.573715 6.315142 38 C 11.488942 7.714571 8.559840 10.232379 6.831947 39 H 12.254605 8.717420 9.524180 11.264562 7.896609 40 H 11.810542 7.319762 8.345487 9.917936 6.656449 41 H 11.445132 7.843795 8.687763 10.217780 6.639389 21 22 23 24 25 21 H 0.000000 22 H 6.483078 0.000000 23 H 5.091622 4.778726 0.000000 24 C 7.128959 5.175403 2.097960 0.000000 25 C 7.507729 6.485404 2.558463 1.429396 0.000000 26 C 8.291079 5.233184 3.414546 1.424900 2.447439 27 C 8.843642 7.538397 3.917040 2.430001 1.360653 28 H 6.858663 6.780237 2.293255 2.166052 1.079935 29 C 9.523209 6.494124 4.528391 2.430519 2.805471 30 H 8.321877 4.498303 3.797069 2.173673 3.430425 31 C 9.779300 7.553252 4.731988 2.798270 2.397682 32 H 9.318546 8.525440 4.612706 3.421461 2.136932 33 H 10.402686 6.825546 5.487990 3.407446 3.882973 34 H 5.701918 6.516674 2.876298 3.404148 3.531079 35 Cl 7.071313 8.320224 4.137359 4.244211 3.700741 36 H 5.369243 3.552828 3.487642 4.034452 5.183762 37 O 11.029377 8.790620 6.006377 4.115198 3.561433 38 C 12.124578 9.238258 7.078161 5.049768 4.790952 39 H 13.006711 10.303956 7.971192 5.998178 5.571959 40 H 12.236237 8.862483 7.161204 5.112661 5.033698 41 H 12.099738 9.124757 7.154861 5.103215 5.019838 26 27 28 29 30 26 C 0.000000 27 C 2.804536 0.000000 28 H 3.422761 2.120159 0.000000 29 C 1.365139 2.455869 3.885064 0.000000 30 H 1.079075 3.883609 4.321431 2.110921 0.000000 31 C 2.401193 1.412709 3.382752 1.415218 3.378204 32 H 3.883416 1.079702 2.472977 3.421658 4.962443 33 H 2.120524 3.433203 4.962583 1.077576 2.427264 34 H 4.344522 4.492895 3.319450 5.157684 4.748418 35 Cl 5.135934 4.196218 3.370385 5.504616 5.825095 36 H 4.395223 6.295501 5.362524 5.663237 3.959488 37 O 3.629643 2.312905 4.431116 2.412472 4.515065 38 C 4.200416 3.661078 5.744986 2.836576 4.845759 39 H 5.244031 4.325746 6.445457 3.887727 5.923741 40 H 4.134102 4.035027 6.028646 2.826838 4.648578 41 H 4.129763 4.024822 6.006458 2.826071 4.646631 31 32 33 34 35 31 C 0.000000 32 H 2.148998 0.000000 33 H 2.171137 4.309745 0.000000 34 H 5.223937 5.013941 6.020149 0.000000 35 Cl 5.087866 4.314791 6.390133 1.974180 0.000000 36 H 6.507974 7.206532 6.194811 3.540067 5.476942 37 O 1.319205 2.510891 2.701784 6.311335 5.874126 38 C 2.395669 3.951028 2.536252 7.328377 7.007828 39 H 3.239230 4.370334 3.616177 8.130256 7.597684 40 H 2.722051 4.450770 2.336787 7.771443 7.670149 41 H 2.717776 4.436522 2.343744 7.082233 6.826478 36 37 38 39 40 36 H 0.000000 37 O 7.766373 0.000000 38 C 8.396003 1.440290 0.000000 39 H 9.419483 2.017087 1.083702 0.000000 40 H 8.445086 2.084999 1.088218 1.780638 0.000000 41 H 8.043963 2.084364 1.088269 1.780669 1.789679 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3881651 0.1576542 0.1204767 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1897.9674172899 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1897.8759488128 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53894 LenP2D= 109275. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.90D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000444 -0.000660 -0.000298 Rot= 1.000000 0.000818 0.000006 -0.000106 Ang= 0.09 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26659083. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2981. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2976 2925. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 2981. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 2974 722. Error on total polarization charges = 0.01958 SCF Done: E(RB3LYP) = -1383.68770724 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.55737557D+02 **** Warning!!: The smallest alpha delta epsilon is 0.95482404D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41705 -19.20882 -19.14871 -19.14156 -10.29538 Alpha occ. eigenvalues -- -10.25683 -10.24737 -10.24227 -10.23726 -10.22783 Alpha occ. eigenvalues -- -10.22692 -10.22197 -10.22109 -10.21368 -10.21143 Alpha occ. eigenvalues -- -10.20536 -10.19554 -10.18256 -10.17876 -10.17822 Alpha occ. eigenvalues -- -10.17328 -10.17159 -9.34981 -7.10613 -7.10542 Alpha occ. eigenvalues -- -7.10538 -1.12147 -1.05811 -1.05304 -0.90621 Alpha occ. eigenvalues -- -0.86231 -0.85166 -0.80400 -0.79795 -0.78632 Alpha occ. eigenvalues -- -0.75505 -0.74442 -0.73100 -0.70901 -0.69092 Alpha occ. eigenvalues -- -0.65814 -0.63819 -0.62947 -0.61234 -0.60670 Alpha occ. eigenvalues -- -0.57851 -0.57127 -0.54689 -0.54575 -0.52865 Alpha occ. eigenvalues -- -0.51423 -0.50468 -0.49815 -0.48740 -0.47845 Alpha occ. eigenvalues -- -0.47841 -0.46765 -0.45291 -0.44564 -0.44338 Alpha occ. eigenvalues -- -0.43447 -0.43205 -0.42780 -0.42084 -0.41519 Alpha occ. eigenvalues -- -0.40240 -0.39576 -0.38840 -0.37779 -0.37378 Alpha occ. eigenvalues -- -0.36862 -0.36212 -0.35788 -0.34680 -0.34244 Alpha occ. eigenvalues -- -0.34029 -0.30282 -0.28351 -0.27537 -0.25939 Alpha occ. eigenvalues -- -0.25551 -0.25002 -0.24919 -0.23151 Alpha virt. eigenvalues -- -0.13603 -0.04383 -0.01930 -0.00769 -0.00371 Alpha virt. eigenvalues -- 0.03264 0.04144 0.04531 0.05005 0.05603 Alpha virt. eigenvalues -- 0.06563 0.07332 0.07608 0.08470 0.08576 Alpha virt. eigenvalues -- 0.09241 0.09603 0.09838 0.10463 0.10977 Alpha virt. eigenvalues -- 0.11249 0.11597 0.12185 0.12362 0.13021 Alpha virt. eigenvalues -- 0.13330 0.14208 0.14348 0.14991 0.15640 Alpha virt. eigenvalues -- 0.16606 0.16801 0.17283 0.17857 0.18381 Alpha virt. eigenvalues -- 0.18803 0.19567 0.19896 0.20144 0.20361 Alpha virt. eigenvalues -- 0.21068 0.21333 0.21414 0.21967 0.22768 Alpha virt. eigenvalues -- 0.22850 0.23299 0.23649 0.24450 0.24727 Alpha virt. eigenvalues -- 0.25004 0.25688 0.26146 0.26977 0.27206 Alpha virt. eigenvalues -- 0.27689 0.28020 0.28376 0.29186 0.29433 Alpha virt. eigenvalues -- 0.30337 0.30506 0.31051 0.31980 0.32433 Alpha virt. eigenvalues -- 0.32554 0.33398 0.33478 0.33844 0.34085 Alpha virt. eigenvalues -- 0.34833 0.35053 0.35257 0.35393 0.36189 Alpha virt. eigenvalues -- 0.36496 0.36903 0.37303 0.37799 0.38167 Alpha virt. eigenvalues -- 0.38543 0.38874 0.39369 0.39535 0.39896 Alpha virt. eigenvalues -- 0.40252 0.40456 0.40763 0.41135 0.41561 Alpha virt. eigenvalues -- 0.42213 0.42457 0.42917 0.43006 0.43417 Alpha virt. eigenvalues -- 0.44021 0.44281 0.44769 0.44946 0.45264 Alpha virt. eigenvalues -- 0.45573 0.46029 0.46354 0.46650 0.47243 Alpha virt. eigenvalues -- 0.47564 0.47753 0.47967 0.48315 0.49005 Alpha virt. eigenvalues -- 0.49227 0.49356 0.50233 0.50353 0.51123 Alpha virt. eigenvalues -- 0.51714 0.51905 0.52675 0.53506 0.54005 Alpha virt. eigenvalues -- 0.54176 0.55232 0.55644 0.57176 0.58056 Alpha virt. eigenvalues -- 0.58265 0.58603 0.59616 0.59861 0.60301 Alpha virt. eigenvalues -- 0.60637 0.61362 0.61758 0.61917 0.62392 Alpha virt. eigenvalues -- 0.63321 0.64133 0.64735 0.64909 0.66006 Alpha virt. eigenvalues -- 0.66454 0.67019 0.67248 0.67643 0.67971 Alpha virt. eigenvalues -- 0.68164 0.68898 0.69390 0.70877 0.71265 Alpha virt. eigenvalues -- 0.71899 0.72173 0.73012 0.73494 0.74167 Alpha virt. eigenvalues -- 0.74505 0.75215 0.75783 0.76419 0.77114 Alpha virt. eigenvalues -- 0.77463 0.78251 0.78976 0.79070 0.79748 Alpha virt. eigenvalues -- 0.80120 0.81190 0.81485 0.82175 0.83106 Alpha virt. eigenvalues -- 0.83487 0.84447 0.85015 0.85971 0.86561 Alpha virt. eigenvalues -- 0.87101 0.87674 0.88236 0.89164 0.89776 Alpha virt. eigenvalues -- 0.90497 0.91009 0.91737 0.92050 0.92617 Alpha virt. eigenvalues -- 0.92898 0.93696 0.94734 0.94834 0.95252 Alpha virt. eigenvalues -- 0.95501 0.96028 0.96562 0.97233 0.97686 Alpha virt. eigenvalues -- 0.98042 0.99178 0.99461 0.99723 1.00235 Alpha virt. eigenvalues -- 1.00592 1.01365 1.01936 1.02542 1.03358 Alpha virt. eigenvalues -- 1.04273 1.04542 1.04948 1.05174 1.06432 Alpha virt. eigenvalues -- 1.06901 1.07669 1.07973 1.08433 1.08762 Alpha virt. eigenvalues -- 1.09431 1.10735 1.10942 1.11863 1.12922 Alpha virt. eigenvalues -- 1.13232 1.14293 1.15446 1.15629 1.16861 Alpha virt. eigenvalues -- 1.16997 1.17448 1.18067 1.18635 1.19168 Alpha virt. eigenvalues -- 1.19351 1.20059 1.20848 1.21448 1.21992 Alpha virt. eigenvalues -- 1.22078 1.23550 1.23880 1.24749 1.25338 Alpha virt. eigenvalues -- 1.25592 1.26932 1.27240 1.27808 1.29204 Alpha virt. eigenvalues -- 1.29667 1.30142 1.30433 1.31276 1.31787 Alpha virt. eigenvalues -- 1.32152 1.32953 1.33160 1.34068 1.34388 Alpha virt. eigenvalues -- 1.35102 1.35371 1.35444 1.36358 1.36774 Alpha virt. eigenvalues -- 1.37854 1.38206 1.38816 1.39040 1.39448 Alpha virt. eigenvalues -- 1.39998 1.40264 1.41418 1.42091 1.43169 Alpha virt. eigenvalues -- 1.43626 1.44009 1.44500 1.45216 1.45261 Alpha virt. eigenvalues -- 1.45768 1.47427 1.47475 1.48018 1.49216 Alpha virt. eigenvalues -- 1.49538 1.50303 1.50589 1.51490 1.52318 Alpha virt. eigenvalues -- 1.52434 1.52765 1.53108 1.54270 1.55029 Alpha virt. eigenvalues -- 1.55433 1.56534 1.57341 1.57579 1.58346 Alpha virt. eigenvalues -- 1.59234 1.59653 1.59949 1.61681 1.62496 Alpha virt. eigenvalues -- 1.63460 1.64043 1.64349 1.65109 1.65612 Alpha virt. eigenvalues -- 1.66429 1.67201 1.67791 1.67938 1.69467 Alpha virt. eigenvalues -- 1.70484 1.72313 1.72881 1.73463 1.74100 Alpha virt. eigenvalues -- 1.74583 1.76067 1.77208 1.78043 1.79125 Alpha virt. eigenvalues -- 1.80151 1.81109 1.81388 1.82521 1.83395 Alpha virt. eigenvalues -- 1.84011 1.84309 1.85230 1.85673 1.86718 Alpha virt. eigenvalues -- 1.87197 1.87830 1.88567 1.89891 1.90285 Alpha virt. eigenvalues -- 1.90662 1.91381 1.93097 1.93523 1.94262 Alpha virt. eigenvalues -- 1.95866 1.96899 1.97477 1.98403 1.99488 Alpha virt. eigenvalues -- 2.00340 2.00358 2.01551 2.03228 2.03330 Alpha virt. eigenvalues -- 2.04147 2.05146 2.06400 2.07363 2.08998 Alpha virt. eigenvalues -- 2.09762 2.10829 2.11281 2.11795 2.13068 Alpha virt. eigenvalues -- 2.14158 2.15010 2.15772 2.16435 2.16859 Alpha virt. eigenvalues -- 2.17291 2.18231 2.18437 2.19105 2.19557 Alpha virt. eigenvalues -- 2.21496 2.21933 2.22650 2.23313 2.24103 Alpha virt. eigenvalues -- 2.25104 2.26105 2.26976 2.27982 2.28335 Alpha virt. eigenvalues -- 2.29112 2.30847 2.31609 2.31902 2.33230 Alpha virt. eigenvalues -- 2.33872 2.34394 2.35501 2.36695 2.37154 Alpha virt. eigenvalues -- 2.37513 2.38524 2.40453 2.42194 2.42479 Alpha virt. eigenvalues -- 2.43553 2.45488 2.46522 2.48216 2.49490 Alpha virt. eigenvalues -- 2.50159 2.50392 2.52332 2.53764 2.54367 Alpha virt. eigenvalues -- 2.55265 2.56619 2.57919 2.58333 2.60410 Alpha virt. eigenvalues -- 2.61752 2.62234 2.62870 2.64085 2.64162 Alpha virt. eigenvalues -- 2.66169 2.66259 2.66837 2.67525 2.68418 Alpha virt. eigenvalues -- 2.69089 2.70505 2.70701 2.71175 2.72083 Alpha virt. eigenvalues -- 2.72361 2.73386 2.73494 2.74146 2.75399 Alpha virt. eigenvalues -- 2.76018 2.76310 2.76485 2.76954 2.77889 Alpha virt. eigenvalues -- 2.78549 2.78688 2.80016 2.80159 2.81324 Alpha virt. eigenvalues -- 2.82256 2.82700 2.83761 2.84128 2.84665 Alpha virt. eigenvalues -- 2.85177 2.85479 2.86089 2.86361 2.87118 Alpha virt. eigenvalues -- 2.87799 2.88824 2.89401 2.89664 2.90954 Alpha virt. eigenvalues -- 2.91530 2.92070 2.92712 2.93109 2.93432 Alpha virt. eigenvalues -- 2.95222 2.95629 2.96075 2.96361 2.97453 Alpha virt. eigenvalues -- 2.98120 2.98145 2.98624 2.99552 3.00396 Alpha virt. eigenvalues -- 3.01061 3.01113 3.01677 3.02422 3.03019 Alpha virt. eigenvalues -- 3.03145 3.03613 3.04235 3.04834 3.05187 Alpha virt. eigenvalues -- 3.05841 3.06253 3.06796 3.07034 3.07545 Alpha virt. eigenvalues -- 3.08428 3.09462 3.10025 3.10326 3.11079 Alpha virt. eigenvalues -- 3.12137 3.12507 3.13320 3.13470 3.13804 Alpha virt. eigenvalues -- 3.14927 3.15298 3.15942 3.16228 3.16598 Alpha virt. eigenvalues -- 3.17461 3.17601 3.18575 3.19663 3.20200 Alpha virt. eigenvalues -- 3.20328 3.21345 3.21739 3.22856 3.23046 Alpha virt. eigenvalues -- 3.23613 3.24613 3.24827 3.25375 3.26433 Alpha virt. eigenvalues -- 3.26907 3.27410 3.27643 3.28318 3.28680 Alpha virt. eigenvalues -- 3.29146 3.29365 3.30471 3.31113 3.31359 Alpha virt. eigenvalues -- 3.32534 3.33788 3.34306 3.34840 3.35264 Alpha virt. eigenvalues -- 3.35829 3.36756 3.37001 3.37743 3.38207 Alpha virt. eigenvalues -- 3.38619 3.39034 3.40129 3.41137 3.41585 Alpha virt. eigenvalues -- 3.42543 3.42949 3.43835 3.44758 3.44923 Alpha virt. eigenvalues -- 3.45117 3.45471 3.45834 3.46061 3.47384 Alpha virt. eigenvalues -- 3.48364 3.49032 3.49524 3.50185 3.50710 Alpha virt. eigenvalues -- 3.51040 3.51249 3.52235 3.52435 3.53131 Alpha virt. eigenvalues -- 3.53815 3.54687 3.55106 3.56284 3.57042 Alpha virt. eigenvalues -- 3.57589 3.58592 3.59409 3.59646 3.60381 Alpha virt. eigenvalues -- 3.61426 3.62016 3.63093 3.63549 3.64459 Alpha virt. eigenvalues -- 3.64893 3.66322 3.67405 3.67582 3.67801 Alpha virt. eigenvalues -- 3.68576 3.69196 3.70763 3.71152 3.71990 Alpha virt. eigenvalues -- 3.72106 3.73091 3.73540 3.74321 3.75639 Alpha virt. eigenvalues -- 3.76240 3.76914 3.77318 3.77679 3.78317 Alpha virt. eigenvalues -- 3.79483 3.79818 3.80173 3.80802 3.81613 Alpha virt. eigenvalues -- 3.81895 3.82312 3.83009 3.84287 3.85297 Alpha virt. eigenvalues -- 3.85582 3.86160 3.86381 3.86817 3.87027 Alpha virt. eigenvalues -- 3.88017 3.88593 3.88820 3.89981 3.90351 Alpha virt. eigenvalues -- 3.91243 3.91427 3.91880 3.92789 3.94280 Alpha virt. eigenvalues -- 3.95289 3.96167 3.96916 3.97537 3.97759 Alpha virt. eigenvalues -- 3.98425 3.99223 3.99589 4.00633 4.01868 Alpha virt. eigenvalues -- 4.02748 4.03086 4.04897 4.05097 4.05237 Alpha virt. eigenvalues -- 4.06376 4.07531 4.07992 4.09046 4.09313 Alpha virt. eigenvalues -- 4.09436 4.10195 4.10911 4.11808 4.12011 Alpha virt. eigenvalues -- 4.12964 4.13559 4.14313 4.15159 4.15831 Alpha virt. eigenvalues -- 4.16420 4.18358 4.18776 4.19303 4.19670 Alpha virt. eigenvalues -- 4.20606 4.20875 4.21297 4.22063 4.22834 Alpha virt. eigenvalues -- 4.23063 4.23902 4.24395 4.24714 4.25480 Alpha virt. eigenvalues -- 4.25840 4.27036 4.27877 4.28470 4.28702 Alpha virt. eigenvalues -- 4.29088 4.30023 4.30372 4.31887 4.32858 Alpha virt. eigenvalues -- 4.33710 4.34168 4.34616 4.35779 4.37248 Alpha virt. eigenvalues -- 4.38094 4.38339 4.38836 4.40167 4.42302 Alpha virt. eigenvalues -- 4.43793 4.44153 4.45104 4.45521 4.47339 Alpha virt. eigenvalues -- 4.47895 4.48469 4.49185 4.50463 4.51972 Alpha virt. eigenvalues -- 4.52362 4.52729 4.53187 4.53576 4.54941 Alpha virt. eigenvalues -- 4.56415 4.58277 4.59559 4.60530 4.61024 Alpha virt. eigenvalues -- 4.61337 4.63601 4.65292 4.65697 4.66457 Alpha virt. eigenvalues -- 4.67883 4.68692 4.69101 4.69942 4.70504 Alpha virt. eigenvalues -- 4.70795 4.71413 4.72527 4.72720 4.73832 Alpha virt. eigenvalues -- 4.74574 4.75725 4.76682 4.77492 4.80182 Alpha virt. eigenvalues -- 4.81122 4.81296 4.81916 4.83328 4.84653 Alpha virt. eigenvalues -- 4.87344 4.89168 4.89814 4.90452 4.90609 Alpha virt. eigenvalues -- 4.92085 4.93489 4.94173 4.95751 4.96068 Alpha virt. eigenvalues -- 4.96470 4.96969 4.99206 4.99793 5.00192 Alpha virt. eigenvalues -- 5.02168 5.02454 5.03940 5.04559 5.06184 Alpha virt. eigenvalues -- 5.07842 5.09445 5.11239 5.11737 5.13429 Alpha virt. eigenvalues -- 5.14241 5.14763 5.16513 5.17456 5.18442 Alpha virt. eigenvalues -- 5.18967 5.19178 5.21499 5.23323 5.24868 Alpha virt. eigenvalues -- 5.25660 5.26057 5.26653 5.29176 5.29526 Alpha virt. eigenvalues -- 5.30344 5.31040 5.31814 5.32279 5.34306 Alpha virt. eigenvalues -- 5.35454 5.36379 5.37343 5.39193 5.40279 Alpha virt. eigenvalues -- 5.42220 5.42722 5.44102 5.45511 5.48131 Alpha virt. eigenvalues -- 5.50673 5.51877 5.52341 5.53598 5.54590 Alpha virt. eigenvalues -- 5.54789 5.55656 5.57456 5.58782 5.60270 Alpha virt. eigenvalues -- 5.61719 5.64009 5.64681 5.66120 5.68592 Alpha virt. eigenvalues -- 5.69597 5.71077 5.73283 5.75195 5.76617 Alpha virt. eigenvalues -- 5.79590 5.81794 5.84475 5.87534 5.89330 Alpha virt. eigenvalues -- 5.93215 5.95480 5.99642 6.00860 6.05896 Alpha virt. eigenvalues -- 6.07022 6.09574 6.09944 6.19814 6.20716 Alpha virt. eigenvalues -- 6.25442 6.31701 6.32650 6.42046 6.43344 Alpha virt. eigenvalues -- 6.49551 6.58312 6.66403 6.68018 6.78628 Alpha virt. eigenvalues -- 6.81632 6.84353 6.85911 6.90560 6.90673 Alpha virt. eigenvalues -- 6.91680 6.92631 7.15811 7.17580 7.25405 Alpha virt. eigenvalues -- 7.28414 7.41160 7.47045 7.48851 7.57343 Alpha virt. eigenvalues -- 8.13060 8.13299 8.16930 8.19630 8.27217 Alpha virt. eigenvalues -- 10.78292 10.81997 10.96782 22.66736 22.79927 Alpha virt. eigenvalues -- 23.01929 23.06174 23.11749 23.13945 23.14701 Alpha virt. eigenvalues -- 23.20135 23.22332 23.25782 23.27798 23.32621 Alpha virt. eigenvalues -- 23.35620 23.41093 23.48533 23.55476 24.02375 Alpha virt. eigenvalues -- 24.05868 24.81615 44.24296 44.31244 44.41992 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.339116 0.012512 0.267490 -0.276877 0.145432 0.299638 2 C 0.012512 6.456663 -0.467594 0.347910 -0.297691 0.158419 3 C 0.267490 -0.467594 5.924085 -0.028482 0.306855 -0.285201 4 C -0.276877 0.347910 -0.028482 5.500670 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-0.027095 -0.036203 -0.035962 38 C 0.229666 4.764376 0.404148 0.409152 0.409808 39 H -0.027095 0.404148 0.516401 -0.018712 -0.018487 40 H -0.036203 0.409152 -0.018712 0.538678 -0.031385 41 H -0.035962 0.409808 -0.018487 -0.031385 0.536660 Mulliken charges: 1 1 C -0.181872 2 C -0.043163 3 C 0.137423 4 C -0.171817 5 C -0.145355 6 C -0.177613 7 C 0.228915 8 O -0.374713 9 C 0.011942 10 C -0.178542 11 C 0.037168 12 C 0.072437 13 O -0.390649 14 H 0.148679 15 H 0.108101 16 H 0.148422 17 H 0.112281 18 H 0.104224 19 H 0.097023 20 H 0.082675 21 H 0.145339 22 H 0.097707 23 H 0.174771 24 C -0.001626 25 C -0.052640 26 C -0.140856 27 C -0.186216 28 H 0.133492 29 C -0.147652 30 H 0.161805 31 C 0.314042 32 H 0.153498 33 H 0.154994 34 H 0.231280 35 Cl -0.824610 36 H 0.117991 37 O -0.228011 38 C -0.154297 39 H 0.142791 40 H 0.140693 41 H 0.141935 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033193 2 C -0.043163 3 C 0.137423 4 C -0.063716 5 C 0.003067 6 C -0.032274 7 C 0.346906 8 O -0.374713 9 C 0.206672 10 C 0.037964 11 C 0.119844 12 C 0.247208 13 O -0.159368 24 C -0.001626 25 C 0.080851 26 C 0.020950 27 C -0.032718 29 C 0.007342 31 C 0.314042 35 Cl -0.824610 37 O -0.228011 38 C 0.271122 Electronic spatial extent (au): = 8844.4488 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.6871 Y= 17.2055 Z= 3.1701 Tot= 19.5332 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.6284 YY= -181.3077 ZZ= -136.8066 XY= -13.8724 XZ= 14.3319 YZ= -10.4835 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 46.9525 YY= -45.7268 ZZ= -1.2257 XY= -13.8724 XZ= 14.3319 YZ= -10.4835 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -372.2839 YYY= 440.5100 ZZZ= 26.8783 XYY= 37.9879 XXY= 91.5600 XXZ= 2.0429 XZZ= -29.5788 YZZ= 66.1979 YYZ= 47.8759 XYZ= 19.9251 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5925.1029 YYYY= -4156.6129 ZZZZ= -588.8446 XXXY= -169.4330 XXXZ= 420.6277 YYYX= -172.9359 YYYZ= -67.9139 ZZZX= -29.5615 ZZZY= 46.3998 XXYY= -1853.4356 XXZZ= -1413.2305 YYZZ= -667.9691 XXYZ= -21.5353 YYXZ= 19.4447 ZZXY= -7.7643 N-N= 1.897875948813D+03 E-N=-7.041130008083D+03 KE= 1.378344942914D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 595.545 32.710 367.441 29.234 -35.677 282.246 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53894 LenP2D= 109275. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002539 0.000013897 -0.000023720 2 6 -0.000000632 -0.000005349 -0.000009636 3 6 0.000006857 -0.000001316 0.000011476 4 6 0.000020795 0.000014400 0.000020079 5 6 0.000018898 0.000033375 0.000005222 6 6 0.000006814 0.000027646 -0.000015677 7 6 -0.000011043 -0.000003991 -0.000020319 8 8 -0.000086504 0.000071987 0.000034087 9 6 0.000065281 -0.000007063 -0.000032002 10 6 0.000011855 -0.000031254 0.000005093 11 6 -0.000005383 0.000002209 0.000008388 12 6 -0.000012077 -0.000005070 0.000000774 13 8 0.000005961 -0.000030763 0.000024940 14 1 -0.000009000 0.000011700 -0.000039012 15 1 0.000028452 0.000013362 0.000035793 16 1 0.000027614 0.000041891 0.000012895 17 1 0.000037055 -0.000029062 0.000021819 18 1 0.000010173 -0.000032978 -0.000011254 19 1 -0.000014327 -0.000099840 -0.000051597 20 1 -0.000002467 0.000003990 0.000021661 21 1 0.000008503 0.000042821 -0.000026897 22 1 0.000072682 -0.000060709 0.000082030 23 1 -0.000014715 -0.000010824 -0.000005657 24 6 -0.000013451 -0.000005393 -0.000005928 25 6 -0.000012018 -0.000010897 -0.000021108 26 6 -0.000006068 0.000005797 0.000002199 27 6 -0.000018362 -0.000009578 -0.000026616 28 1 -0.000018010 -0.000021222 -0.000032735 29 6 -0.000011484 0.000008565 -0.000000387 30 1 -0.000007568 0.000009149 0.000014280 31 6 -0.000010051 0.000002760 -0.000013556 32 1 -0.000015589 -0.000012054 -0.000036719 33 1 -0.000004384 0.000016991 0.000008218 34 1 0.000015331 -0.000012518 0.000029293 35 17 0.000024059 -0.000016232 0.000069904 36 1 -0.000029530 -0.000017484 0.000001422 37 8 -0.000015711 0.000011026 -0.000022215 38 6 -0.000008212 0.000024306 -0.000007089 39 1 -0.000012067 0.000023292 -0.000010415 40 1 -0.000005576 0.000010051 0.000005281 41 1 -0.000013564 0.000034379 -0.000002317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099840 RMS 0.000026922 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 40 Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09988 NET REACTION COORDINATE UP TO THIS POINT = 7.39345 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.040020 -0.161956 0.271530 2 6 0 2.831566 -0.295070 -0.401577 3 6 0 2.221114 -1.555786 -0.457597 4 6 0 2.808575 -2.657371 0.161178 5 6 0 4.016918 -2.501537 0.829253 6 6 0 4.636719 -1.257485 0.887367 7 6 0 2.140837 0.858491 -1.082289 8 8 0 2.958502 2.022238 -1.126804 9 6 0 2.499105 3.020255 -0.204503 10 6 0 1.398572 2.365129 0.622301 11 6 0 0.822172 1.344706 -0.389585 12 6 0 0.026150 0.327862 0.295781 13 8 0 1.033806 -1.617005 -1.107843 14 1 0 4.513504 0.808621 0.303686 15 1 0 2.311560 -3.616086 0.115781 16 1 0 4.473748 -3.358428 1.306138 17 1 0 0.645978 3.070184 0.965165 18 1 0 1.811766 1.844955 1.485670 19 1 0 3.336762 3.352302 0.408686 20 1 0 0.241746 1.879496 -1.136785 21 1 0 5.577252 -1.140515 1.407446 22 1 0 2.115380 3.871817 -0.770521 23 1 0 0.568886 -0.292539 0.997604 24 6 0 -1.341962 0.151446 0.253952 25 6 0 -1.924842 -0.859283 1.079760 26 6 0 -2.206949 0.915500 -0.581800 27 6 0 -3.267457 -1.080116 1.078970 28 1 0 -1.276215 -1.460131 1.699826 29 6 0 -3.554158 0.695364 -0.593406 30 1 0 -1.796913 1.682899 -1.220053 31 6 0 -4.102280 -0.307857 0.240854 32 1 0 -3.719332 -1.842817 1.695298 33 1 0 -4.190866 1.282677 -1.234379 34 1 0 0.527926 -2.454656 -0.892324 35 17 0 -0.634285 -3.979670 -0.422193 36 1 0 1.897140 0.575515 -2.106664 37 8 0 -5.388979 -0.593443 0.296763 38 6 0 -6.331043 0.120535 -0.526160 39 1 0 -7.297732 -0.308538 -0.289897 40 1 0 -6.321115 1.180357 -0.279379 41 1 0 -6.101577 -0.030061 -1.579248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389659 0.000000 3 C 2.404746 1.401855 0.000000 4 C 2.784911 2.428516 1.393371 0.000000 5 C 2.405250 2.790788 2.403193 1.389497 0.000000 6 C 1.391219 2.417891 2.780837 2.414361 1.391112 7 C 2.545787 1.507043 2.495079 3.788584 4.296913 8 O 2.809933 2.431457 3.714005 4.855936 5.040927 9 C 3.567561 3.337776 4.591458 5.697801 5.819158 10 C 3.672389 3.190369 4.149256 5.237007 5.530190 11 C 3.614090 2.593583 3.220950 4.501750 5.146411 12 C 4.043719 2.957146 2.988909 4.083091 4.921009 13 O 3.613469 2.340570 1.355090 2.417143 3.665200 14 H 1.080390 2.131770 3.380093 3.865255 3.388210 15 H 3.865597 3.401061 2.140509 1.080842 2.158589 16 H 3.387620 3.872624 3.381514 2.138975 1.081839 17 H 4.737866 4.239069 5.089686 6.174796 6.513508 18 H 3.235266 3.030082 3.938133 4.797796 4.917883 19 H 3.586558 3.770288 5.107294 6.037915 5.908208 20 H 4.536271 3.460699 4.022482 5.371823 6.108247 21 H 2.147316 3.395016 3.861929 3.394055 2.149728 22 H 4.589273 4.244053 5.437644 6.631657 6.840670 23 H 3.548662 2.660344 2.538357 3.362773 4.098407 24 C 5.391128 4.248227 4.014531 5.012487 6.007237 25 C 6.059627 5.013593 4.476331 5.146082 6.169625 26 C 6.396382 5.185036 5.072517 6.202653 7.239043 27 C 7.409061 6.325062 5.719416 6.344151 7.425963 28 H 5.655761 4.758900 4.110345 4.526183 5.464402 29 C 7.691206 6.464924 6.199992 7.231501 8.340584 30 H 6.300642 5.099518 5.216796 6.477365 7.450489 31 C 8.143664 6.963555 6.483091 7.299759 8.430885 32 H 8.065975 7.050297 6.325049 6.755043 7.812396 33 H 8.491301 7.245509 7.055051 8.152529 9.270737 34 H 4.352681 3.195529 1.965666 2.520381 3.890899 35 Cl 6.074974 5.058540 3.745633 3.733910 5.038322 36 H 3.285057 2.130350 2.714190 4.052823 4.751980 37 O 9.438900 8.255548 7.707703 8.454471 9.612246 38 C 10.405529 9.172876 8.715167 9.577150 10.760702 39 H 11.352589 10.129922 9.601676 10.385467 11.579423 40 H 10.462238 9.271645 8.971506 9.913299 11.029975 41 H 10.309935 9.014333 8.535405 9.451067 10.690792 6 7 8 9 10 6 C 0.000000 7 C 3.819205 0.000000 8 O 4.198796 1.422977 0.000000 9 C 4.905164 2.360527 1.434477 0.000000 10 C 4.866127 2.393019 2.368613 1.524457 0.000000 11 C 4.790905 1.566883 2.359332 2.377777 1.548358 12 C 4.911278 2.579253 3.673329 3.689820 2.478026 13 O 4.134138 2.711872 4.116905 4.946444 4.357045 14 H 2.150503 2.748265 2.436637 3.034368 3.496718 15 H 3.400691 4.635338 5.809754 6.646711 6.071658 16 H 2.148461 5.378611 6.096453 6.846083 6.533257 17 H 5.887341 3.364262 3.289725 2.191961 1.086764 18 H 4.238333 2.770525 2.858575 2.170357 1.089365 19 H 4.813436 3.142028 2.066370 1.089920 2.185572 20 H 5.766596 2.156842 2.720521 2.695579 2.160664 21 H 1.081095 4.690816 4.825276 5.420828 5.510659 22 H 5.951091 3.029518 2.063670 1.092144 2.173448 23 H 4.182168 2.849886 3.947349 4.018135 2.809347 24 C 6.175025 3.796755 4.888798 4.816019 3.542118 25 C 6.576448 4.914769 6.084336 6.022579 4.653083 26 C 7.329127 4.376869 5.310723 5.169070 4.068299 27 C 7.908487 6.138313 7.297438 7.191215 5.818082 28 H 5.971929 4.979198 6.168432 6.160630 4.790423 29 C 8.549666 5.718268 6.667822 6.496026 5.366152 30 H 7.380969 4.025482 4.768419 4.612551 3.751110 31 C 8.814186 6.487494 7.560057 7.406277 6.127783 32 H 8.415400 7.025215 8.215618 8.119586 6.712010 33 H 9.427644 6.347718 7.188322 6.988242 5.988386 34 H 4.634943 3.689785 5.099536 5.859462 5.126640 35 Cl 6.075254 5.616478 7.030469 7.672318 6.743882 36 H 4.453022 1.090325 2.044412 3.155524 3.301293 37 O 10.065008 7.791536 8.862775 8.690912 7.411476 38 C 11.144002 8.522124 9.501204 9.299642 8.130443 39 H 12.029861 9.543397 10.550984 10.347278 9.143647 40 H 11.286208 8.506051 9.356185 9.010389 7.861951 41 H 11.086107 8.305052 9.300628 9.228547 8.175328 11 12 13 14 15 11 C 0.000000 12 C 1.461967 0.000000 13 O 3.054900 2.601546 0.000000 14 H 3.793935 4.513042 4.470389 0.000000 15 H 5.204145 4.561823 2.669501 4.945897 0.000000 16 H 6.191038 5.864358 4.548962 4.286116 2.481611 17 H 2.200833 2.890084 5.139797 4.528795 6.942753 18 H 2.178560 2.627894 4.395076 3.125775 5.652376 19 H 3.315244 4.485548 5.683088 2.804650 7.049487 20 H 1.086832 2.122804 3.585208 4.633535 6.004538 21 H 5.658306 5.848647 5.215038 2.479713 4.296695 22 H 2.864226 4.249882 5.604530 4.035850 7.542725 23 H 2.160791 1.082597 2.530467 4.153804 3.854930 24 C 2.553720 1.380073 3.259782 5.892440 5.249916 25 C 3.816101 2.414603 3.756774 6.696007 5.145515 26 C 3.065410 2.470262 4.146420 6.779381 6.437299 27 C 4.976091 3.666556 4.855025 8.044362 6.203573 28 H 4.078722 2.620003 3.639205 6.373170 4.475430 29 C 4.428934 3.707333 5.163440 8.118176 7.314247 30 H 2.768331 2.730830 4.349130 6.550382 6.836903 31 C 5.232460 4.177450 5.469207 8.688050 7.217851 32 H 5.927250 4.549630 5.522763 8.760497 6.481591 33 H 5.084100 4.586532 5.976735 8.851917 8.252415 34 H 3.843758 3.066885 1.002009 5.288124 2.355111 35 Cl 5.520082 4.416616 2.972344 7.067840 3.016556 36 H 2.166927 3.055107 2.559324 3.565037 4.762408 37 O 6.542621 5.492943 6.653778 10.001251 8.274505 38 C 7.258493 6.413460 7.589361 10.897996 9.437638 39 H 8.287098 7.374772 8.473231 11.878791 10.170690 40 H 7.146028 6.430033 7.912424 10.856663 9.883577 41 H 7.158463 6.418168 7.324910 10.813362 9.301268 16 17 18 19 20 16 H 0.000000 17 H 7.489668 0.000000 18 H 5.847527 1.769511 0.000000 19 H 6.865279 2.762169 2.399500 0.000000 20 H 7.163349 2.449354 3.056701 3.759889 0.000000 21 H 2.479339 6.499466 4.806042 5.118860 6.637861 22 H 7.883581 2.411300 3.048073 1.775443 2.759347 23 H 4.974215 3.363763 2.520286 4.614415 3.062740 24 C 6.873776 3.602327 3.785644 5.670969 2.725517 25 C 6.873059 4.697122 4.630324 6.772907 4.136193 26 C 8.152453 3.895504 4.613934 6.136106 2.689499 27 C 8.072706 5.705516 5.875368 7.981937 5.097390 28 H 6.067998 4.975771 4.528253 6.790148 4.637206 29 C 9.191778 5.070508 5.868326 7.453073 4.013268 30 H 8.433138 3.559137 4.513287 5.638645 2.049808 31 C 9.164555 5.872115 6.415614 8.292423 5.054994 32 H 8.341169 6.612610 6.651064 8.856246 6.129148 33 H 10.152321 5.606089 6.614106 7.977981 4.473675 34 H 4.606469 5.829928 5.078361 6.580498 4.350464 35 Cl 5.428174 7.298238 6.599194 8.379582 5.967236 36 H 5.810511 4.150290 3.810988 4.013732 2.319776 37 O 10.292588 7.091518 7.694804 9.577055 6.314710 38 C 11.498000 7.720317 8.563084 10.236440 6.831425 39 H 12.264457 8.723157 9.527492 11.268639 7.896103 40 H 11.817086 7.325348 8.348703 9.922972 6.655456 41 H 11.456046 7.849526 8.690823 10.221278 6.639272 21 22 23 24 25 21 H 0.000000 22 H 6.469279 0.000000 23 H 5.096152 4.781189 0.000000 24 C 7.132688 5.181112 2.097971 0.000000 25 C 7.514512 6.490782 2.558638 1.429434 0.000000 26 C 8.293255 5.240034 3.414548 1.424943 2.447493 27 C 8.851013 7.544348 3.917197 2.430006 1.360655 28 H 6.867143 6.784924 2.293640 2.166115 1.079915 29 C 9.526622 6.501145 4.528440 2.430571 2.805546 30 H 8.321883 4.505494 3.797021 2.173711 3.430481 31 C 9.785070 7.559884 4.732092 2.798300 2.397722 32 H 9.327517 8.531189 4.612912 3.421469 2.136919 33 H 10.405154 6.832829 5.488014 3.407501 3.883052 34 H 5.701895 6.523734 2.871977 3.406200 3.528513 35 Cl 7.070472 8.326334 4.130179 4.245480 3.695703 36 H 5.370005 3.563497 3.486296 4.030401 5.178755 37 O 11.035902 8.797332 6.006487 4.115220 3.561460 38 C 12.129986 9.245209 7.078242 5.049797 4.790994 39 H 13.013007 10.310822 7.971298 5.998212 5.572003 40 H 12.239403 8.869027 7.160463 5.112247 5.033349 41 H 12.105722 9.132201 7.155708 5.103676 5.020264 26 27 28 29 30 26 C 0.000000 27 C 2.804518 0.000000 28 H 3.422822 2.120122 0.000000 29 C 1.365126 2.455885 3.885113 0.000000 30 H 1.079072 3.883589 4.321511 2.110882 0.000000 31 C 2.401175 1.412711 3.382747 1.415231 3.378176 32 H 3.883400 1.079706 2.472912 3.421669 4.962423 33 H 2.120520 3.433229 4.962635 1.077580 2.427219 34 H 4.351312 4.492248 3.311079 5.164823 4.757273 35 Cl 5.144068 4.194580 3.356057 5.514610 5.835493 36 H 4.391395 6.289869 5.357556 5.658708 3.957070 37 O 3.629614 2.312911 4.431091 2.412466 4.515020 38 C 4.200383 3.661088 5.744981 2.836554 4.845699 39 H 5.244001 4.325765 6.445450 3.887709 5.923683 40 H 4.133760 4.034808 6.028304 2.826638 4.648207 41 H 4.130027 4.025044 6.006792 2.826211 4.646869 31 32 33 34 35 31 C 0.000000 32 H 2.148991 0.000000 33 H 2.171165 4.309764 0.000000 34 H 5.227967 5.010922 6.029233 0.000000 35 Cl 5.094000 4.308994 6.403219 1.974189 0.000000 36 H 6.502632 7.200557 6.190701 3.539959 5.476794 37 O 1.319197 2.510888 2.701796 6.315679 5.881373 38 C 2.395666 3.951033 2.536239 7.335607 7.019654 39 H 3.239230 4.370349 3.616162 8.136931 7.608958 40 H 2.721884 4.450641 2.336763 7.778071 7.680255 41 H 2.717928 4.436646 2.343723 7.092308 6.843207 36 37 38 39 40 36 H 0.000000 37 O 7.760829 0.000000 38 C 8.390947 1.440295 0.000000 39 H 9.414237 2.017096 1.083703 0.000000 40 H 8.440648 2.084990 1.088220 1.780645 0.000000 41 H 8.038929 2.084374 1.088268 1.780663 1.789684 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3884045 0.1575662 0.1203983 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1897.9184762714 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1897.8269834734 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53883 LenP2D= 109258. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.90D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000441 -0.000482 -0.000034 Rot= 1.000000 0.000878 0.000006 -0.000100 Ang= 0.10 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26373675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2946. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2947 1926. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2946. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1927 725. Error on total polarization charges = 0.01958 SCF Done: E(RB3LYP) = -1383.68772992 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.55484701D+02 **** Warning!!: The smallest alpha delta epsilon is 0.95488206D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53883 LenP2D= 109258. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 39 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 42 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 120 vectors produced by pass 0 Test12= 7.35D-14 1.00D-09 XBig12= 1.35D-01 1.74D-01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 7.35D-14 1.00D-09 XBig12= 3.01D-02 4.11D-02. 120 vectors produced by pass 2 Test12= 7.35D-14 1.00D-09 XBig12= 4.04D-04 2.03D-03. 120 vectors produced by pass 3 Test12= 7.35D-14 1.00D-09 XBig12= 2.42D-06 1.39D-04. 120 vectors produced by pass 4 Test12= 7.35D-14 1.00D-09 XBig12= 7.21D-09 8.17D-06. 119 vectors produced by pass 5 Test12= 7.35D-14 1.00D-09 XBig12= 2.22D-11 3.83D-07. 48 vectors produced by pass 6 Test12= 7.35D-14 1.00D-09 XBig12= 4.93D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 767 with 126 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41706 -19.20883 -19.14867 -19.14161 -10.29539 Alpha occ. eigenvalues -- -10.25678 -10.24741 -10.24228 -10.23728 -10.22783 Alpha occ. eigenvalues -- -10.22692 -10.22194 -10.22109 -10.21365 -10.21143 Alpha occ. eigenvalues -- -10.20534 -10.19550 -10.18256 -10.17877 -10.17827 Alpha occ. eigenvalues -- -10.17329 -10.17161 -9.34982 -7.10614 -7.10544 Alpha occ. eigenvalues -- -7.10539 -1.12148 -1.05811 -1.05307 -0.90619 Alpha occ. eigenvalues -- -0.86232 -0.85164 -0.80400 -0.79794 -0.78624 Alpha occ. eigenvalues -- -0.75508 -0.74445 -0.73106 -0.70903 -0.69091 Alpha occ. eigenvalues -- -0.65814 -0.63817 -0.62945 -0.61240 -0.60661 Alpha occ. eigenvalues -- -0.57852 -0.57129 -0.54691 -0.54573 -0.52864 Alpha occ. eigenvalues -- -0.51435 -0.50469 -0.49815 -0.48724 -0.47863 Alpha occ. eigenvalues -- -0.47833 -0.46764 -0.45283 -0.44575 -0.44338 Alpha occ. eigenvalues -- -0.43435 -0.43204 -0.42787 -0.42081 -0.41521 Alpha occ. eigenvalues -- -0.40239 -0.39576 -0.38842 -0.37773 -0.37375 Alpha occ. eigenvalues -- -0.36865 -0.36210 -0.35788 -0.34681 -0.34243 Alpha occ. eigenvalues -- -0.34035 -0.30281 -0.28358 -0.27536 -0.25942 Alpha occ. eigenvalues -- -0.25553 -0.25003 -0.24918 -0.23153 Alpha virt. eigenvalues -- -0.13604 -0.04381 -0.01933 -0.00766 -0.00375 Alpha virt. eigenvalues -- 0.03269 0.04145 0.04536 0.05005 0.05599 Alpha virt. eigenvalues -- 0.06566 0.07336 0.07611 0.08461 0.08568 Alpha virt. eigenvalues -- 0.09244 0.09603 0.09841 0.10466 0.10979 Alpha virt. eigenvalues -- 0.11247 0.11592 0.12183 0.12369 0.13023 Alpha virt. eigenvalues -- 0.13328 0.14217 0.14345 0.15006 0.15674 Alpha virt. eigenvalues -- 0.16618 0.16817 0.17288 0.17857 0.18388 Alpha virt. eigenvalues -- 0.18801 0.19569 0.19900 0.20151 0.20363 Alpha virt. eigenvalues -- 0.21064 0.21328 0.21413 0.21970 0.22769 Alpha virt. eigenvalues -- 0.22842 0.23297 0.23653 0.24449 0.24727 Alpha virt. eigenvalues -- 0.25005 0.25694 0.26172 0.26970 0.27218 Alpha virt. eigenvalues -- 0.27692 0.28019 0.28381 0.29189 0.29429 Alpha virt. eigenvalues -- 0.30315 0.30510 0.31057 0.31966 0.32445 Alpha virt. eigenvalues -- 0.32559 0.33387 0.33474 0.33853 0.34078 Alpha virt. eigenvalues -- 0.34827 0.35056 0.35258 0.35385 0.36194 Alpha virt. eigenvalues -- 0.36488 0.36893 0.37294 0.37804 0.38155 Alpha virt. eigenvalues -- 0.38539 0.38887 0.39369 0.39530 0.39921 Alpha virt. eigenvalues -- 0.40244 0.40449 0.40744 0.41131 0.41557 Alpha virt. eigenvalues -- 0.42205 0.42453 0.42924 0.43013 0.43421 Alpha virt. eigenvalues -- 0.44031 0.44297 0.44807 0.44961 0.45278 Alpha virt. eigenvalues -- 0.45574 0.46043 0.46349 0.46660 0.47254 Alpha virt. eigenvalues -- 0.47558 0.47794 0.47954 0.48316 0.48984 Alpha virt. eigenvalues -- 0.49249 0.49334 0.50250 0.50358 0.51129 Alpha virt. eigenvalues -- 0.51735 0.51897 0.52682 0.53522 0.54020 Alpha virt. eigenvalues -- 0.54188 0.55229 0.55663 0.57188 0.58060 Alpha virt. eigenvalues -- 0.58286 0.58584 0.59595 0.59868 0.60306 Alpha virt. eigenvalues -- 0.60646 0.61369 0.61777 0.61891 0.62418 Alpha virt. eigenvalues -- 0.63323 0.64149 0.64705 0.64941 0.66005 Alpha virt. eigenvalues -- 0.66443 0.67044 0.67263 0.67630 0.67957 Alpha virt. eigenvalues -- 0.68171 0.68917 0.69390 0.70903 0.71274 Alpha virt. eigenvalues -- 0.71893 0.72190 0.73041 0.73494 0.74141 Alpha virt. eigenvalues -- 0.74528 0.75216 0.75760 0.76423 0.77132 Alpha virt. eigenvalues -- 0.77451 0.78234 0.78968 0.79094 0.79720 Alpha virt. eigenvalues -- 0.80120 0.81202 0.81487 0.82175 0.83098 Alpha virt. eigenvalues -- 0.83485 0.84451 0.85013 0.86003 0.86565 Alpha virt. eigenvalues -- 0.87127 0.87651 0.88248 0.89144 0.89768 Alpha virt. eigenvalues -- 0.90515 0.91011 0.91751 0.92060 0.92652 Alpha virt. eigenvalues -- 0.92885 0.93718 0.94759 0.94866 0.95282 Alpha virt. eigenvalues -- 0.95527 0.96031 0.96579 0.97248 0.97689 Alpha virt. eigenvalues -- 0.98052 0.99226 0.99458 0.99719 1.00239 Alpha virt. eigenvalues -- 1.00626 1.01356 1.01916 1.02587 1.03319 Alpha virt. eigenvalues -- 1.04266 1.04539 1.04963 1.05221 1.06420 Alpha virt. eigenvalues -- 1.06902 1.07705 1.07982 1.08430 1.08790 Alpha virt. eigenvalues -- 1.09450 1.10738 1.10949 1.11833 1.12913 Alpha virt. eigenvalues -- 1.13202 1.14316 1.15447 1.15658 1.16858 Alpha virt. eigenvalues -- 1.16988 1.17442 1.18051 1.18624 1.19158 Alpha virt. eigenvalues -- 1.19337 1.20077 1.20822 1.21448 1.21966 Alpha virt. eigenvalues -- 1.22118 1.23537 1.23850 1.24775 1.25339 Alpha virt. eigenvalues -- 1.25597 1.26932 1.27266 1.27799 1.29170 Alpha virt. eigenvalues -- 1.29664 1.30150 1.30433 1.31265 1.31777 Alpha virt. eigenvalues -- 1.32158 1.32972 1.33185 1.34063 1.34409 Alpha virt. eigenvalues -- 1.35097 1.35341 1.35443 1.36346 1.36769 Alpha virt. eigenvalues -- 1.37877 1.38223 1.38820 1.39059 1.39460 Alpha virt. eigenvalues -- 1.39990 1.40279 1.41441 1.42102 1.43162 Alpha virt. eigenvalues -- 1.43630 1.44006 1.44535 1.45179 1.45262 Alpha virt. eigenvalues -- 1.45764 1.47421 1.47465 1.48025 1.49210 Alpha virt. eigenvalues -- 1.49528 1.50305 1.50595 1.51471 1.52331 Alpha virt. eigenvalues -- 1.52412 1.52741 1.53119 1.54285 1.55044 Alpha virt. eigenvalues -- 1.55443 1.56527 1.57309 1.57560 1.58382 Alpha virt. eigenvalues -- 1.59216 1.59677 1.59967 1.61680 1.62508 Alpha virt. eigenvalues -- 1.63452 1.64001 1.64339 1.65122 1.65604 Alpha virt. eigenvalues -- 1.66424 1.67203 1.67792 1.67922 1.69491 Alpha virt. eigenvalues -- 1.70511 1.72299 1.72861 1.73450 1.74133 Alpha virt. eigenvalues -- 1.74618 1.76086 1.77254 1.78063 1.79148 Alpha virt. eigenvalues -- 1.80135 1.81124 1.81368 1.82553 1.83394 Alpha virt. eigenvalues -- 1.84034 1.84309 1.85240 1.85701 1.86718 Alpha virt. eigenvalues -- 1.87209 1.87804 1.88569 1.89904 1.90264 Alpha virt. eigenvalues -- 1.90694 1.91386 1.93136 1.93517 1.94267 Alpha virt. eigenvalues -- 1.95799 1.96904 1.97496 1.98435 1.99481 Alpha virt. eigenvalues -- 2.00329 2.00349 2.01506 2.03204 2.03339 Alpha virt. eigenvalues -- 2.04133 2.05164 2.06396 2.07374 2.08998 Alpha virt. eigenvalues -- 2.09802 2.10827 2.11276 2.11793 2.13080 Alpha virt. eigenvalues -- 2.14173 2.15016 2.15791 2.16439 2.16865 Alpha virt. eigenvalues -- 2.17293 2.18234 2.18434 2.19136 2.19595 Alpha virt. eigenvalues -- 2.21517 2.21969 2.22641 2.23357 2.24104 Alpha virt. eigenvalues -- 2.25109 2.26124 2.26979 2.27993 2.28380 Alpha virt. eigenvalues -- 2.29112 2.30869 2.31655 2.31937 2.33215 Alpha virt. eigenvalues -- 2.33874 2.34447 2.35521 2.36713 2.37173 Alpha virt. eigenvalues -- 2.37533 2.38526 2.40457 2.42233 2.42518 Alpha virt. eigenvalues -- 2.43560 2.45499 2.46549 2.48201 2.49456 Alpha virt. eigenvalues -- 2.50146 2.50399 2.52351 2.53759 2.54367 Alpha virt. eigenvalues -- 2.55271 2.56564 2.57993 2.58338 2.60432 Alpha virt. eigenvalues -- 2.61787 2.62299 2.62846 2.64032 2.64128 Alpha virt. eigenvalues -- 2.66173 2.66263 2.66903 2.67528 2.68412 Alpha virt. eigenvalues -- 2.69123 2.70508 2.70677 2.71224 2.72089 Alpha virt. eigenvalues -- 2.72359 2.73355 2.73496 2.74144 2.75453 Alpha virt. eigenvalues -- 2.76002 2.76321 2.76491 2.76944 2.77889 Alpha virt. eigenvalues -- 2.78565 2.78687 2.80002 2.80159 2.81312 Alpha virt. eigenvalues -- 2.82251 2.82699 2.83764 2.84105 2.84637 Alpha virt. eigenvalues -- 2.85197 2.85471 2.86105 2.86379 2.87139 Alpha virt. eigenvalues -- 2.87807 2.88867 2.89398 2.89566 2.90958 Alpha virt. eigenvalues -- 2.91539 2.92074 2.92741 2.93123 2.93435 Alpha virt. eigenvalues -- 2.95220 2.95630 2.96036 2.96351 2.97447 Alpha virt. eigenvalues -- 2.98125 2.98128 2.98630 2.99536 3.00374 Alpha virt. eigenvalues -- 3.01069 3.01096 3.01656 3.02421 3.03011 Alpha virt. eigenvalues -- 3.03136 3.03605 3.04263 3.04821 3.05194 Alpha virt. eigenvalues -- 3.05838 3.06236 3.06800 3.07048 3.07532 Alpha virt. eigenvalues -- 3.08466 3.09488 3.10041 3.10324 3.11090 Alpha virt. eigenvalues -- 3.12133 3.12527 3.13322 3.13460 3.13805 Alpha virt. eigenvalues -- 3.14990 3.15297 3.15947 3.16241 3.16585 Alpha virt. eigenvalues -- 3.17476 3.17614 3.18633 3.19647 3.20210 Alpha virt. eigenvalues -- 3.20326 3.21347 3.21791 3.22855 3.23092 Alpha virt. eigenvalues -- 3.23635 3.24639 3.24837 3.25397 3.26433 Alpha virt. eigenvalues -- 3.26894 3.27403 3.27648 3.28318 3.28640 Alpha virt. eigenvalues -- 3.29155 3.29344 3.30526 3.31096 3.31377 Alpha virt. eigenvalues -- 3.32537 3.33798 3.34327 3.34880 3.35269 Alpha virt. eigenvalues -- 3.35813 3.36813 3.37011 3.37766 3.38210 Alpha virt. eigenvalues -- 3.38606 3.39005 3.40131 3.41150 3.41591 Alpha virt. eigenvalues -- 3.42529 3.42946 3.43804 3.44747 3.44939 Alpha virt. eigenvalues -- 3.45111 3.45489 3.45825 3.46059 3.47387 Alpha virt. eigenvalues -- 3.48367 3.49016 3.49513 3.50171 3.50746 Alpha virt. eigenvalues -- 3.51059 3.51244 3.52249 3.52427 3.53136 Alpha virt. eigenvalues -- 3.53804 3.54683 3.55108 3.56288 3.57017 Alpha virt. eigenvalues -- 3.57525 3.58592 3.59413 3.59638 3.60358 Alpha virt. eigenvalues -- 3.61436 3.62019 3.63160 3.63554 3.64432 Alpha virt. eigenvalues -- 3.64867 3.66368 3.67429 3.67585 3.67772 Alpha virt. eigenvalues -- 3.68545 3.69210 3.70743 3.71179 3.72022 Alpha virt. eigenvalues -- 3.72124 3.73085 3.73534 3.74310 3.75606 Alpha virt. eigenvalues -- 3.76269 3.76920 3.77308 3.77685 3.78314 Alpha virt. eigenvalues -- 3.79510 3.79820 3.80173 3.80824 3.81615 Alpha virt. eigenvalues -- 3.81919 3.82321 3.83014 3.84283 3.85267 Alpha virt. eigenvalues -- 3.85559 3.86151 3.86383 3.86792 3.87016 Alpha virt. eigenvalues -- 3.88019 3.88600 3.88831 3.90020 3.90337 Alpha virt. eigenvalues -- 3.91232 3.91450 3.91879 3.92786 3.94280 Alpha virt. eigenvalues -- 3.95307 3.96141 3.96927 3.97540 3.97779 Alpha virt. eigenvalues -- 3.98444 3.99243 3.99503 4.00629 4.01848 Alpha virt. eigenvalues -- 4.02737 4.03096 4.04858 4.05110 4.05306 Alpha virt. eigenvalues -- 4.06368 4.07578 4.08037 4.09059 4.09297 Alpha virt. eigenvalues -- 4.09446 4.10215 4.10914 4.11807 4.11996 Alpha virt. eigenvalues -- 4.12989 4.13558 4.14320 4.15164 4.15807 Alpha virt. eigenvalues -- 4.16368 4.18392 4.18791 4.19264 4.19653 Alpha virt. eigenvalues -- 4.20617 4.20889 4.21288 4.22055 4.22819 Alpha virt. eigenvalues -- 4.23055 4.23894 4.24382 4.24691 4.25471 Alpha virt. eigenvalues -- 4.25867 4.27016 4.27895 4.28504 4.28720 Alpha virt. eigenvalues -- 4.29055 4.30009 4.30335 4.31852 4.32848 Alpha virt. eigenvalues -- 4.33726 4.34163 4.34711 4.35782 4.37226 Alpha virt. eigenvalues -- 4.38048 4.38354 4.38817 4.40173 4.42339 Alpha virt. eigenvalues -- 4.43803 4.44138 4.45165 4.45535 4.47337 Alpha virt. eigenvalues -- 4.47881 4.48442 4.49167 4.50448 4.51953 Alpha virt. eigenvalues -- 4.52365 4.52750 4.53186 4.53616 4.54943 Alpha virt. eigenvalues -- 4.56453 4.58313 4.59570 4.60498 4.61015 Alpha virt. eigenvalues -- 4.61309 4.63597 4.65282 4.65746 4.66501 Alpha virt. eigenvalues -- 4.67882 4.68694 4.69137 4.69920 4.70486 Alpha virt. eigenvalues -- 4.70799 4.71394 4.72546 4.72701 4.73856 Alpha virt. eigenvalues -- 4.74567 4.75694 4.76694 4.77495 4.80180 Alpha virt. eigenvalues -- 4.81142 4.81337 4.82012 4.83347 4.84582 Alpha virt. eigenvalues -- 4.87352 4.89128 4.89820 4.90478 4.90611 Alpha virt. eigenvalues -- 4.92091 4.93496 4.94191 4.95758 4.96100 Alpha virt. eigenvalues -- 4.96444 4.96970 4.99250 4.99821 5.00205 Alpha virt. eigenvalues -- 5.02171 5.02467 5.03999 5.04592 5.06247 Alpha virt. eigenvalues -- 5.07874 5.09380 5.11218 5.11761 5.13458 Alpha virt. eigenvalues -- 5.14242 5.14762 5.16485 5.17478 5.18433 Alpha virt. eigenvalues -- 5.18947 5.19113 5.21473 5.23332 5.24867 Alpha virt. eigenvalues -- 5.25608 5.26045 5.26675 5.29086 5.29514 Alpha virt. eigenvalues -- 5.30354 5.30968 5.31795 5.32264 5.34325 Alpha virt. eigenvalues -- 5.35460 5.36377 5.37328 5.39230 5.40279 Alpha virt. eigenvalues -- 5.42214 5.42716 5.44050 5.45509 5.48145 Alpha virt. eigenvalues -- 5.50670 5.51883 5.52353 5.53641 5.54603 Alpha virt. eigenvalues -- 5.54789 5.55643 5.57406 5.58782 5.60265 Alpha virt. eigenvalues -- 5.61790 5.64014 5.64696 5.66090 5.68592 Alpha virt. eigenvalues -- 5.69606 5.71114 5.73282 5.75179 5.76623 Alpha virt. eigenvalues -- 5.79610 5.81764 5.84473 5.87559 5.89338 Alpha virt. eigenvalues -- 5.93181 5.95504 5.99692 6.00910 6.05894 Alpha virt. eigenvalues -- 6.07082 6.09576 6.09903 6.19721 6.20693 Alpha virt. eigenvalues -- 6.25441 6.31706 6.32717 6.42052 6.43347 Alpha virt. eigenvalues -- 6.49552 6.58312 6.66402 6.68024 6.78628 Alpha virt. eigenvalues -- 6.81597 6.84345 6.85895 6.90559 6.90703 Alpha virt. eigenvalues -- 6.91739 6.92629 7.15809 7.17588 7.25396 Alpha virt. eigenvalues -- 7.28412 7.41146 7.47042 7.48811 7.57341 Alpha virt. eigenvalues -- 8.13064 8.13326 8.16936 8.19659 8.27230 Alpha virt. eigenvalues -- 10.78306 10.82014 10.96772 22.66839 22.79916 Alpha virt. eigenvalues -- 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0.000000 -0.000000 9 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 C -0.000000 0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000001 -0.000000 -0.000000 0.000001 12 C 0.000062 0.000068 -0.000001 0.000006 -0.000003 13 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 0.000000 0.000000 17 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 -0.000000 0.000000 0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.002037 0.000659 -0.000078 0.000342 0.000184 25 C 0.001282 -0.000211 0.000113 -0.000333 -0.000127 26 C 0.013388 -0.005694 0.000502 -0.002382 -0.001544 27 C -0.049181 0.001671 -0.001105 0.002438 0.001547 28 H -0.000141 0.000025 0.000000 -0.000002 -0.000002 29 C -0.081490 -0.007651 -0.000888 0.004184 0.003750 30 H -0.000061 -0.000063 0.000002 -0.000025 -0.000004 31 C 0.405645 -0.054645 0.003112 -0.007962 -0.007578 32 H 0.010479 -0.000456 -0.000213 0.000156 0.000126 33 H -0.007628 0.003449 -0.000493 0.001355 0.001081 34 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl 0.000001 -0.000006 0.000000 0.000000 -0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.807265 0.229659 -0.027093 -0.036203 -0.035957 38 C 0.229659 4.764371 0.404149 0.409158 0.409804 39 H -0.027093 0.404149 0.516397 -0.018708 -0.018491 40 H -0.036203 0.409158 -0.018708 0.538668 -0.031382 41 H -0.035957 0.409804 -0.018491 -0.031382 0.536662 Mulliken charges: 1 1 C -0.181893 2 C -0.042923 3 C 0.136018 4 C -0.171211 5 C -0.145700 6 C -0.177262 7 C 0.230014 8 O -0.374827 9 C 0.011064 10 C -0.178229 11 C 0.037562 12 C 0.071531 13 O -0.390691 14 H 0.148605 15 H 0.108089 16 H 0.148425 17 H 0.112338 18 H 0.104268 19 H 0.096831 20 H 0.082560 21 H 0.145371 22 H 0.098089 23 H 0.174680 24 C -0.001857 25 C -0.051568 26 C -0.140615 27 C -0.186254 28 H 0.132703 29 C -0.147684 30 H 0.161818 31 C 0.314032 32 H 0.153474 33 H 0.154993 34 H 0.231297 35 Cl -0.824441 36 H 0.118245 37 O -0.227986 38 C -0.154288 39 H 0.142794 40 H 0.140692 41 H 0.141935 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033288 2 C -0.042923 3 C 0.136018 4 C -0.063122 5 C 0.002725 6 C -0.031891 7 C 0.348259 8 O -0.374827 9 C 0.205985 10 C 0.038377 11 C 0.120122 12 C 0.246211 13 O -0.159394 24 C -0.001857 25 C 0.081135 26 C 0.021203 27 C -0.032779 29 C 0.007309 31 C 0.314032 35 Cl -0.824441 37 O -0.227986 38 C 0.271133 APT charges: 1 1 C -0.785628 2 C -0.084595 3 C -0.326376 4 C -0.449594 5 C -0.705712 6 C -0.762349 7 C -0.282578 8 O -0.178788 9 C -1.037190 10 C -0.553336 11 C -0.356443 12 C 0.028944 13 O -0.521954 14 H 0.620833 15 H 0.449137 16 H 1.040285 17 H 0.396451 18 H 0.263274 19 H 0.694360 20 H 0.317401 21 H 1.087482 22 H 0.530153 23 H 0.319001 24 C -0.349236 25 C -0.544751 26 C -0.623847 27 C -0.516513 28 H 0.252667 29 C -0.423517 30 H 0.355868 31 C -0.038571 32 H 0.791348 33 H 0.825873 34 H 0.281768 35 Cl -0.728653 36 H 0.363123 37 O 0.325106 38 C -1.371025 39 H 1.207079 40 H 0.308470 41 H 0.182030 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.164794 2 C -0.084595 3 C -0.326376 4 C -0.000457 5 C 0.334574 6 C 0.325133 7 C 0.080545 8 O -0.178788 9 C 0.187323 10 C 0.106389 11 C -0.039041 12 C 0.347945 13 O -0.240185 24 C -0.349236 25 C -0.292084 26 C -0.267979 27 C 0.274835 29 C 0.402355 31 C -0.038571 35 Cl -0.728653 37 O 0.325106 38 C 0.326554 Electronic spatial extent (au): = 8848.1055 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.7011 Y= 17.2124 Z= 3.1225 Tot= 19.5378 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.4421 YY= -181.4477 ZZ= -136.8258 XY= -13.8473 XZ= 14.4276 YZ= -10.2214 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 47.1297 YY= -45.8758 ZZ= -1.2539 XY= -13.8473 XZ= 14.4276 YZ= -10.2214 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -372.1314 YYY= 441.2294 ZZZ= 26.4653 XYY= 37.6134 XXY= 91.9465 XXZ= 1.8985 XZZ= -29.7294 YZZ= 65.9431 YYZ= 46.9218 XYZ= 19.8225 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5926.2310 YYYY= -4160.6092 ZZZZ= -587.1340 XXXY= -169.5877 XXXZ= 420.9162 YYYX= -171.2417 YYYZ= -61.1348 ZZZX= -29.5507 ZZZY= 50.0142 XXYY= -1853.7556 XXZZ= -1414.5593 YYZZ= -667.0167 XXYZ= -20.6717 YYXZ= 20.2147 ZZXY= -7.6815 N-N= 1.897826983473D+03 E-N=-7.041029150187D+03 KE= 1.378345189497D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 595.917 32.642 367.517 29.261 -35.803 282.078 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53883 LenP2D= 109258. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002424 0.000012909 -0.000022707 2 6 -0.000000159 -0.000003611 -0.000008415 3 6 0.000006768 -0.000001329 0.000010644 4 6 0.000020484 0.000013398 0.000018329 5 6 0.000018187 0.000030682 0.000003722 6 6 0.000007480 0.000025211 -0.000015432 7 6 -0.000010316 -0.000004401 -0.000017148 8 8 -0.000076875 0.000067750 0.000029483 9 6 0.000059317 -0.000006163 -0.000027810 10 6 0.000010485 -0.000027983 0.000004475 11 6 -0.000005618 0.000000210 0.000007367 12 6 -0.000011939 -0.000005571 0.000000425 13 8 0.000003300 -0.000033535 0.000024913 14 1 -0.000007180 0.000009333 -0.000036687 15 1 0.000027216 0.000012323 0.000032671 16 1 0.000026725 0.000038432 0.000010693 17 1 0.000030698 -0.000025171 0.000020071 18 1 0.000008863 -0.000032153 -0.000007981 19 1 -0.000013772 -0.000093016 -0.000046121 20 1 -0.000002683 0.000003208 0.000019553 21 1 0.000008602 0.000039229 -0.000026709 22 1 0.000067936 -0.000056374 0.000077975 23 1 -0.000014295 -0.000011018 -0.000005975 24 6 -0.000012947 -0.000006273 -0.000006476 25 6 -0.000011287 -0.000011129 -0.000022641 26 6 -0.000004999 0.000005163 0.000001976 27 6 -0.000018166 -0.000010880 -0.000028185 28 1 -0.000017398 -0.000019079 -0.000032143 29 6 -0.000011386 0.000007750 -0.000000288 30 1 -0.000007242 0.000008005 0.000014509 31 6 -0.000009221 0.000002149 -0.000013571 32 1 -0.000014455 -0.000011972 -0.000037941 33 1 -0.000003466 0.000015908 0.000008880 34 1 0.000016291 -0.000006976 0.000028765 35 17 0.000022412 -0.000010146 0.000076844 36 1 -0.000027039 -0.000016291 -0.000000190 37 8 -0.000015493 0.000011358 -0.000022820 38 6 -0.000007045 0.000024378 -0.000006840 39 1 -0.000011452 0.000023076 -0.000009716 40 1 -0.000004695 0.000008477 0.000005356 41 1 -0.000013211 0.000034122 -0.000000853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093016 RMS 0.000025400 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 40 Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09988 NET REACTION COORDINATE UP TO THIS POINT = 7.49332 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.040388 -0.157839 0.266426 2 6 0 2.830724 -0.294518 -0.403823 3 6 0 2.222275 -1.556362 -0.455591 4 6 0 2.812606 -2.655328 0.165160 5 6 0 4.021850 -2.495825 0.830682 6 6 0 4.639947 -1.250720 0.884103 7 6 0 2.136724 0.856613 -1.085316 8 8 0 2.951746 2.021729 -1.135336 9 6 0 2.502872 3.014576 -0.202132 10 6 0 1.401557 2.359793 0.624488 11 6 0 0.820402 1.343442 -0.388640 12 6 0 0.023655 0.326233 0.295328 13 8 0 1.034252 -1.621574 -1.104152 14 1 0 4.512784 0.813381 0.294909 15 1 0 2.317027 -3.614932 0.123230 16 1 0 4.480823 -3.350676 1.309154 17 1 0 0.651586 3.066055 0.970549 18 1 0 1.814511 1.836191 1.485856 19 1 0 3.344919 3.336291 0.410557 20 1 0 0.239915 1.881222 -1.133642 21 1 0 5.581326 -1.130881 1.401974 22 1 0 2.122789 3.873035 -0.759807 23 1 0 0.565794 -0.295325 0.996544 24 6 0 -1.344459 0.150190 0.252259 25 6 0 -1.928082 -0.862642 1.075002 26 6 0 -2.208858 0.916970 -0.581662 27 6 0 -3.270811 -1.082801 1.073123 28 1 0 -1.279937 -1.465950 1.693128 29 6 0 -3.556201 0.697788 -0.594027 30 1 0 -1.798285 1.685972 -1.217621 31 6 0 -4.105071 -0.307419 0.237364 32 1 0 -3.723230 -1.847124 1.687031 33 1 0 -4.192456 1.287399 -1.233332 34 1 0 0.529723 -2.458880 -0.884269 35 17 0 -0.629604 -3.982583 -0.402957 36 1 0 1.890230 0.571396 -2.108325 37 8 0 -5.392013 -0.592032 0.292608 38 6 0 -6.333608 0.125590 -0.527659 39 1 0 -7.300698 -0.303067 -0.292282 40 1 0 -6.322301 1.184621 -0.277594 41 1 0 -6.104812 -0.022008 -1.581308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389676 0.000000 3 C 2.404726 1.401834 0.000000 4 C 2.784807 2.428475 1.393395 0.000000 5 C 2.405184 2.790795 2.403240 1.389471 0.000000 6 C 1.391181 2.417925 2.780887 2.414328 1.391110 7 C 2.545634 1.507041 2.495259 3.788699 4.296928 8 O 2.810800 2.432028 3.714420 4.856492 5.041691 9 C 3.556363 3.331407 4.586551 5.690224 5.808487 10 C 3.664711 3.185170 4.144444 5.230055 5.521366 11 C 3.612653 2.593171 3.221582 4.501747 5.145482 12 C 4.045899 2.958679 2.990313 4.084715 4.923025 13 O 3.613566 2.340695 1.355095 2.417095 3.665193 14 H 1.080388 2.131899 3.380143 3.865150 3.388055 15 H 3.865484 3.401003 2.140497 1.080832 2.158543 16 H 3.387547 3.872624 3.381557 2.138967 1.081833 17 H 4.730038 4.234501 5.086028 6.168702 6.504826 18 H 3.227645 3.023821 3.930000 4.786875 4.905911 19 H 3.565585 3.756380 5.093977 6.020223 5.886283 20 H 4.534485 3.461037 4.025728 5.374562 6.109022 21 H 2.147271 3.395028 3.861970 3.394033 2.149748 22 H 4.580205 4.242216 5.438822 6.629550 6.833627 23 H 3.553136 2.662882 2.538275 3.362882 4.100492 24 C 5.393668 4.249748 4.016834 5.015945 6.011093 25 C 6.064089 5.015568 4.477659 5.149336 6.174841 26 C 6.397464 5.186205 5.076240 6.207589 7.243177 27 C 7.413497 6.327045 5.721470 6.348638 7.432248 28 H 5.661492 4.760986 4.109825 4.527496 5.469315 29 C 7.692895 6.466349 6.204123 7.237503 8.346006 30 H 6.300169 5.100229 5.220950 6.482229 7.453653 31 C 8.146883 6.965381 6.486551 7.305624 8.437297 32 H 8.071280 7.052416 6.326484 6.759174 7.819233 33 H 8.492214 7.246765 7.059790 8.159153 9.276193 34 H 4.352430 3.195293 1.965461 2.520208 3.890677 35 Cl 6.073348 5.057242 3.744668 3.732717 5.036699 36 H 3.285483 2.130649 2.714614 4.053549 4.752832 37 O 9.442425 8.257538 7.711493 8.461041 9.619499 38 C 10.408203 9.174793 8.719937 9.584714 10.768120 39 H 11.355768 10.132040 9.606479 10.393330 11.587464 40 H 10.463435 9.272629 8.975213 9.919060 11.035190 41 H 10.312984 9.016903 8.541771 9.460701 10.699848 6 7 8 9 10 6 C 0.000000 7 C 3.819108 0.000000 8 O 4.199652 1.422764 0.000000 9 C 4.892826 2.360272 1.434609 0.000000 10 C 4.856992 2.392373 2.369463 1.524774 0.000000 11 C 4.789412 1.566864 2.358019 2.378693 1.548269 12 C 4.913612 2.579252 3.673585 3.690687 2.478372 13 O 4.134215 2.712418 4.117209 4.946147 4.355960 14 H 2.150310 2.748191 2.437734 3.021929 3.489949 15 H 3.400645 4.635495 5.810233 6.640089 6.065203 16 H 2.148443 5.378622 6.097241 6.834670 6.523810 17 H 5.877843 3.363606 3.288785 2.192052 1.086748 18 H 4.227790 2.770256 2.863281 2.170653 1.089332 19 H 4.789782 3.137862 2.066990 1.089923 2.185400 20 H 5.765469 2.156396 2.715469 2.696883 2.160894 21 H 1.081086 4.690632 4.826136 5.406926 5.500887 22 H 5.940655 3.033966 2.062892 1.091978 2.174016 23 H 4.186185 2.851127 3.950497 4.018027 2.808305 24 C 6.178582 3.795625 4.887275 4.818001 3.544221 25 C 6.582252 4.913803 6.084235 6.024720 4.655486 26 C 7.331676 4.375088 5.306495 5.171499 4.070827 27 C 7.914797 6.136907 7.296274 7.193761 5.820975 28 H 5.978785 4.978717 6.170191 6.162529 4.792568 29 C 8.553268 5.716291 6.663273 6.498728 5.369023 30 H 7.381885 4.023635 4.762594 4.614798 3.753184 31 C 8.819490 6.485711 7.556977 7.409029 6.130810 32 H 8.422773 7.023899 8.215174 8.122156 6.714953 33 H 9.430637 6.345550 7.182511 6.990989 5.991202 34 H 4.634731 3.689900 5.099518 5.858101 5.124066 35 Cl 6.073530 5.615693 7.029524 7.668962 6.738471 36 H 4.453726 1.090255 2.043769 3.158802 3.302337 37 O 10.070946 7.789681 8.859407 8.693768 7.414581 38 C 11.149269 8.520088 9.496443 9.302451 8.133381 39 H 12.035818 9.541420 10.546470 10.350115 9.146613 40 H 11.289433 8.503829 9.351172 9.013218 7.864653 41 H 11.092241 8.303065 9.294998 9.231208 8.178269 11 12 13 14 15 11 C 0.000000 12 C 1.461962 0.000000 13 O 3.057614 2.602652 0.000000 14 H 3.792346 4.515483 4.470634 0.000000 15 H 5.204553 4.563108 2.669356 4.945784 0.000000 16 H 6.189986 5.866331 4.548923 4.285918 2.481584 17 H 2.200747 2.890821 5.140494 4.521049 6.937380 18 H 2.178253 2.627640 4.390112 3.121725 5.641278 19 H 3.314114 4.483807 5.675734 2.782509 7.032683 20 H 1.086831 2.122903 3.591855 4.630167 6.008481 21 H 5.656410 5.851116 5.215107 2.479422 4.296667 22 H 2.869288 4.254348 5.611970 4.023180 7.542356 23 H 2.160814 1.082567 2.528105 4.159357 3.853477 24 C 2.553669 1.380066 3.261481 5.894822 5.253501 25 C 3.816179 2.414662 3.755011 6.700922 5.148002 26 C 3.065217 2.470263 4.151501 6.779350 6.443497 27 C 4.976086 3.666586 4.854314 8.048943 6.207892 28 H 4.078954 2.620137 3.633795 6.380124 4.474467 29 C 4.428737 3.707341 5.168357 8.118626 7.321805 30 H 2.768043 2.730819 4.356145 6.548187 6.843483 31 C 5.232352 4.177469 5.471682 8.690623 7.224681 32 H 5.927286 4.549667 5.520435 8.766312 6.485008 33 H 5.083836 4.586528 5.983083 8.851068 8.261143 34 H 3.845490 3.066661 1.001987 5.287999 2.354988 35 Cl 5.519897 4.413643 2.972281 7.066289 3.015738 36 H 2.167465 3.053155 2.559331 3.565372 4.763122 37 O 6.542497 5.492966 6.656408 10.004009 8.282265 38 C 7.258261 6.413452 7.594095 10.899261 9.447151 39 H 8.286890 7.374785 8.477557 11.880640 10.180459 40 H 7.145332 6.429326 7.916867 10.856548 9.891125 41 H 7.158597 6.418812 7.331611 10.814407 9.313535 16 17 18 19 20 16 H 0.000000 17 H 7.480117 0.000000 18 H 5.834726 1.769323 0.000000 19 H 6.842024 2.764175 2.397648 0.000000 20 H 7.164169 2.449677 3.056656 3.760695 0.000000 21 H 2.479358 6.488663 4.795774 5.093138 6.635721 22 H 7.875463 2.410350 3.047420 1.775232 2.766276 23 H 4.975977 3.362575 2.518349 4.610375 3.062882 24 C 6.878008 3.605885 3.787275 5.671558 2.725332 25 C 6.878895 4.701091 4.632440 6.773262 4.136075 26 C 8.157195 3.900008 4.615961 6.138572 2.689044 27 C 8.080024 5.710405 5.878041 7.983437 5.097102 28 H 6.073383 4.979153 4.530199 6.789389 4.637256 29 C 9.198147 5.075634 5.870811 7.456296 4.012755 30 H 8.436801 3.562945 4.514825 5.641549 2.049253 31 C 9.172116 5.877386 6.418352 8.295117 5.054573 32 H 8.349248 6.617529 6.653860 8.857535 6.128889 33 H 10.158826 5.611189 6.616555 7.982002 4.473084 34 H 4.606256 5.829246 5.071075 6.571599 4.356910 35 Cl 5.426518 7.294605 6.587825 8.368068 5.972786 36 H 5.811453 4.151750 3.810981 4.013171 2.321463 37 O 10.301280 7.096921 7.697668 9.580168 6.314253 38 C 11.506964 7.725535 8.565760 10.240252 6.830862 39 H 12.274231 8.728376 9.530227 11.272448 7.895559 40 H 11.823458 7.330262 8.351168 9.927658 6.654378 41 H 11.466929 7.854745 8.693450 10.224633 6.639146 21 22 23 24 25 21 H 0.000000 22 H 6.455536 0.000000 23 H 5.100793 4.783746 0.000000 24 C 7.136490 5.187066 2.097977 0.000000 25 C 7.521308 6.496362 2.558793 1.429459 0.000000 26 C 8.295510 5.247211 3.414541 1.424979 2.447528 27 C 8.858374 7.550554 3.917336 2.430004 1.360660 28 H 6.875607 6.789712 2.293973 2.166143 1.079885 29 C 9.530082 6.508503 4.528469 2.430611 2.805597 30 H 8.321995 4.513054 3.796964 2.173737 3.430510 31 C 9.790847 7.566821 4.732174 2.798322 2.397747 32 H 9.336435 8.537164 4.613088 3.421460 2.136900 33 H 10.407677 6.840472 5.488015 3.407538 3.883101 34 H 5.701682 6.530428 2.867007 3.407565 3.525270 35 Cl 7.068638 8.331491 4.121098 4.245013 3.688419 36 H 5.370674 3.573990 3.485046 4.026534 5.173929 37 O 11.042429 8.804354 6.006582 4.115242 3.561487 38 C 12.135397 9.252453 7.078285 5.049801 4.791011 39 H 13.019306 10.317970 7.971376 5.998229 5.572037 40 H 12.242501 8.875790 7.159575 5.111722 5.032888 41 H 12.111788 9.140002 7.156606 5.104173 5.020729 26 27 28 29 30 26 C 0.000000 27 C 2.804487 0.000000 28 H 3.422846 2.120092 0.000000 29 C 1.365110 2.455878 3.885128 0.000000 30 H 1.079063 3.883548 4.321545 2.110840 0.000000 31 C 2.401157 1.412692 3.382724 1.415242 3.378142 32 H 3.883363 1.079702 2.472855 3.421652 4.962377 33 H 2.120507 3.433222 4.962647 1.077577 2.427171 34 H 4.357495 4.490995 3.302084 5.171418 4.765558 35 Cl 5.150883 4.190885 3.339154 5.523345 5.844827 36 H 4.387784 6.284451 5.352736 5.654439 3.954842 37 O 3.629588 2.312911 4.431068 2.412460 4.514972 38 C 4.200329 3.661071 5.744953 2.836513 4.845616 39 H 5.243955 4.325772 6.445441 3.887675 5.923603 40 H 4.133340 4.034505 6.027827 2.826384 4.647765 41 H 4.130306 4.025276 6.007189 2.826349 4.647111 31 32 33 34 35 31 C 0.000000 32 H 2.148960 0.000000 33 H 2.171181 4.309748 0.000000 34 H 5.231459 5.007339 6.037833 0.000000 35 Cl 5.098598 4.301018 6.415305 1.974176 0.000000 36 H 6.497553 7.194783 6.186869 3.540037 5.476912 37 O 1.319196 2.510879 2.701794 6.319583 5.887290 38 C 2.395650 3.951016 2.536200 7.342477 7.030526 39 H 3.239225 4.370363 3.616120 8.143309 7.619355 40 H 2.721668 4.450438 2.336715 7.784175 7.689116 41 H 2.718086 4.436781 2.343660 7.102201 6.859487 36 37 38 39 40 36 H 0.000000 37 O 7.755585 0.000000 38 C 8.386225 1.440285 0.000000 39 H 9.409349 2.017096 1.083703 0.000000 40 H 8.436426 2.084961 1.088213 1.780644 0.000000 41 H 8.034337 2.084363 1.088260 1.780653 1.789672 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3887508 0.1574840 0.1203267 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1897.9337343904 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1897.8422109579 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53882 LenP2D= 109251. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.89D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000445 -0.000271 0.000212 Rot= 1.000000 0.000945 0.000005 -0.000095 Ang= 0.11 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26391468. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 2954. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2147 158. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 2954. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2156 1242. Error on total polarization charges = 0.01958 SCF Done: E(RB3LYP) = -1383.68775170 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.55198010D+02 **** Warning!!: The smallest alpha delta epsilon is 0.95509688D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41707 -19.20883 -19.14863 -19.14166 -10.29538 Alpha occ. eigenvalues -- -10.25672 -10.24744 -10.24227 -10.23729 -10.22781 Alpha occ. eigenvalues -- -10.22691 -10.22188 -10.22108 -10.21362 -10.21142 Alpha occ. eigenvalues -- -10.20531 -10.19545 -10.18257 -10.17878 -10.17832 Alpha occ. eigenvalues -- -10.17330 -10.17164 -9.34984 -7.10615 -7.10545 Alpha occ. eigenvalues -- -7.10540 -1.12148 -1.05812 -1.05311 -0.90616 Alpha occ. eigenvalues -- -0.86234 -0.85161 -0.80398 -0.79792 -0.78616 Alpha occ. eigenvalues -- -0.75509 -0.74448 -0.73111 -0.70905 -0.69090 Alpha occ. eigenvalues -- -0.65813 -0.63814 -0.62943 -0.61247 -0.60652 Alpha occ. eigenvalues -- -0.57854 -0.57130 -0.54693 -0.54571 -0.52863 Alpha occ. eigenvalues -- -0.51446 -0.50469 -0.49814 -0.48709 -0.47883 Alpha occ. eigenvalues -- -0.47822 -0.46761 -0.45275 -0.44587 -0.44338 Alpha occ. eigenvalues -- -0.43423 -0.43202 -0.42793 -0.42079 -0.41522 Alpha occ. eigenvalues -- -0.40238 -0.39575 -0.38843 -0.37767 -0.37371 Alpha occ. eigenvalues -- -0.36868 -0.36207 -0.35786 -0.34683 -0.34242 Alpha occ. eigenvalues -- -0.34040 -0.30279 -0.28365 -0.27535 -0.25945 Alpha occ. eigenvalues -- -0.25554 -0.25004 -0.24917 -0.23155 Alpha virt. eigenvalues -- -0.13604 -0.04377 -0.01936 -0.00762 -0.00378 Alpha virt. eigenvalues -- 0.03275 0.04146 0.04543 0.05005 0.05597 Alpha virt. eigenvalues -- 0.06569 0.07341 0.07614 0.08452 0.08561 Alpha virt. eigenvalues -- 0.09248 0.09603 0.09845 0.10470 0.10982 Alpha virt. eigenvalues -- 0.11246 0.11588 0.12181 0.12378 0.13026 Alpha virt. eigenvalues -- 0.13326 0.14225 0.14343 0.15021 0.15710 Alpha virt. eigenvalues -- 0.16629 0.16833 0.17294 0.17858 0.18397 Alpha virt. eigenvalues -- 0.18800 0.19573 0.19905 0.20158 0.20367 Alpha virt. eigenvalues -- 0.21062 0.21322 0.21413 0.21973 0.22769 Alpha virt. eigenvalues -- 0.22836 0.23295 0.23660 0.24446 0.24728 Alpha virt. eigenvalues -- 0.25007 0.25699 0.26199 0.26964 0.27231 Alpha virt. eigenvalues -- 0.27695 0.28017 0.28389 0.29192 0.29427 Alpha virt. eigenvalues -- 0.30293 0.30513 0.31064 0.31952 0.32458 Alpha virt. eigenvalues -- 0.32565 0.33376 0.33469 0.33861 0.34072 Alpha virt. eigenvalues -- 0.34819 0.35060 0.35259 0.35379 0.36199 Alpha virt. eigenvalues -- 0.36481 0.36884 0.37286 0.37808 0.38145 Alpha virt. eigenvalues -- 0.38535 0.38900 0.39368 0.39528 0.39946 Alpha virt. eigenvalues -- 0.40235 0.40442 0.40725 0.41128 0.41552 Alpha virt. eigenvalues -- 0.42197 0.42450 0.42932 0.43019 0.43428 Alpha virt. eigenvalues -- 0.44040 0.44316 0.44844 0.44977 0.45294 Alpha virt. eigenvalues -- 0.45576 0.46059 0.46345 0.46671 0.47268 Alpha virt. eigenvalues -- 0.47553 0.47830 0.47945 0.48320 0.48966 Alpha virt. eigenvalues -- 0.49275 0.49316 0.50270 0.50365 0.51140 Alpha virt. eigenvalues -- 0.51750 0.51897 0.52689 0.53538 0.54037 Alpha virt. eigenvalues -- 0.54203 0.55227 0.55688 0.57206 0.58064 Alpha virt. eigenvalues -- 0.58310 0.58568 0.59573 0.59874 0.60319 Alpha virt. eigenvalues -- 0.60661 0.61373 0.61796 0.61870 0.62452 Alpha virt. eigenvalues -- 0.63326 0.64164 0.64673 0.64976 0.66004 Alpha virt. eigenvalues -- 0.66431 0.67073 0.67283 0.67620 0.67941 Alpha virt. eigenvalues -- 0.68181 0.68937 0.69390 0.70934 0.71283 Alpha virt. eigenvalues -- 0.71887 0.72209 0.73068 0.73496 0.74120 Alpha virt. eigenvalues -- 0.74552 0.75216 0.75740 0.76427 0.77148 Alpha virt. eigenvalues -- 0.77440 0.78216 0.78958 0.79121 0.79691 Alpha virt. eigenvalues -- 0.80123 0.81216 0.81492 0.82175 0.83089 Alpha virt. eigenvalues -- 0.83484 0.84458 0.85013 0.86034 0.86567 Alpha virt. eigenvalues -- 0.87155 0.87629 0.88261 0.89121 0.89756 Alpha virt. eigenvalues -- 0.90535 0.91013 0.91765 0.92070 0.92687 Alpha virt. eigenvalues -- 0.92875 0.93741 0.94783 0.94903 0.95312 Alpha virt. eigenvalues -- 0.95557 0.96038 0.96601 0.97267 0.97693 Alpha virt. eigenvalues -- 0.98062 0.99272 0.99453 0.99719 1.00246 Alpha virt. eigenvalues -- 1.00665 1.01347 1.01896 1.02631 1.03281 Alpha virt. eigenvalues -- 1.04258 1.04537 1.04970 1.05276 1.06410 Alpha virt. eigenvalues -- 1.06902 1.07740 1.07990 1.08431 1.08824 Alpha virt. eigenvalues -- 1.09473 1.10738 1.10960 1.11803 1.12906 Alpha virt. eigenvalues -- 1.13177 1.14338 1.15452 1.15687 1.16844 Alpha virt. eigenvalues -- 1.16980 1.17439 1.18036 1.18612 1.19145 Alpha virt. eigenvalues -- 1.19322 1.20097 1.20797 1.21449 1.21940 Alpha virt. eigenvalues -- 1.22161 1.23526 1.23823 1.24800 1.25340 Alpha virt. eigenvalues -- 1.25604 1.26930 1.27293 1.27792 1.29138 Alpha virt. eigenvalues -- 1.29665 1.30160 1.30435 1.31258 1.31768 Alpha virt. eigenvalues -- 1.32167 1.32988 1.33214 1.34059 1.34431 Alpha virt. eigenvalues -- 1.35090 1.35314 1.35445 1.36338 1.36765 Alpha virt. eigenvalues -- 1.37899 1.38241 1.38826 1.39079 1.39473 Alpha virt. eigenvalues -- 1.39984 1.40292 1.41465 1.42117 1.43154 Alpha virt. eigenvalues -- 1.43637 1.44004 1.44562 1.45142 1.45267 Alpha virt. eigenvalues -- 1.45764 1.47409 1.47462 1.48036 1.49208 Alpha virt. eigenvalues -- 1.49519 1.50309 1.50605 1.51453 1.52327 Alpha virt. eigenvalues -- 1.52409 1.52720 1.53132 1.54298 1.55060 Alpha virt. eigenvalues -- 1.55455 1.56523 1.57272 1.57544 1.58417 Alpha virt. eigenvalues -- 1.59198 1.59702 1.59985 1.61680 1.62521 Alpha virt. eigenvalues -- 1.63443 1.63958 1.64330 1.65136 1.65596 Alpha virt. eigenvalues -- 1.66422 1.67205 1.67785 1.67914 1.69513 Alpha virt. eigenvalues -- 1.70534 1.72285 1.72842 1.73430 1.74161 Alpha virt. eigenvalues -- 1.74655 1.76109 1.77297 1.78084 1.79171 Alpha virt. eigenvalues -- 1.80115 1.81144 1.81351 1.82585 1.83395 Alpha virt. eigenvalues -- 1.84054 1.84317 1.85252 1.85736 1.86718 Alpha virt. eigenvalues -- 1.87229 1.87781 1.88575 1.89922 1.90241 Alpha virt. eigenvalues -- 1.90729 1.91392 1.93180 1.93517 1.94276 Alpha virt. eigenvalues -- 1.95735 1.96909 1.97518 1.98467 1.99479 Alpha virt. eigenvalues -- 2.00320 2.00344 2.01470 2.03186 2.03351 Alpha virt. eigenvalues -- 2.04121 2.05177 2.06394 2.07386 2.08996 Alpha virt. eigenvalues -- 2.09842 2.10826 2.11274 2.11796 2.13098 Alpha virt. eigenvalues -- 2.14187 2.15026 2.15813 2.16445 2.16873 Alpha virt. eigenvalues -- 2.17298 2.18238 2.18436 2.19170 2.19646 Alpha virt. eigenvalues -- 2.21539 2.22008 2.22635 2.23398 2.24106 Alpha virt. eigenvalues -- 2.25117 2.26145 2.26979 2.28006 2.28428 Alpha virt. eigenvalues -- 2.29113 2.30889 2.31713 2.31976 2.33201 Alpha virt. eigenvalues -- 2.33880 2.34504 2.35539 2.36746 2.37195 Alpha virt. eigenvalues -- 2.37561 2.38533 2.40464 2.42270 2.42560 Alpha virt. eigenvalues -- 2.43567 2.45511 2.46578 2.48185 2.49419 Alpha virt. eigenvalues -- 2.50131 2.50412 2.52373 2.53755 2.54368 Alpha virt. eigenvalues -- 2.55275 2.56513 2.58067 2.58345 2.60453 Alpha virt. eigenvalues -- 2.61813 2.62370 2.62824 2.63978 2.64094 Alpha virt. eigenvalues -- 2.66177 2.66266 2.66967 2.67532 2.68406 Alpha virt. eigenvalues -- 2.69163 2.70510 2.70653 2.71271 2.72092 Alpha virt. eigenvalues -- 2.72357 2.73331 2.73502 2.74148 2.75510 Alpha virt. eigenvalues -- 2.75983 2.76336 2.76497 2.76935 2.77891 Alpha virt. eigenvalues -- 2.78582 2.78691 2.79989 2.80161 2.81297 Alpha virt. eigenvalues -- 2.82245 2.82702 2.83762 2.84086 2.84613 Alpha virt. eigenvalues -- 2.85216 2.85465 2.86124 2.86401 2.87159 Alpha virt. eigenvalues -- 2.87818 2.88910 2.89396 2.89467 2.90961 Alpha virt. eigenvalues -- 2.91548 2.92079 2.92768 2.93140 2.93438 Alpha virt. eigenvalues -- 2.95222 2.95636 2.95995 2.96345 2.97442 Alpha virt. eigenvalues -- 2.98110 2.98132 2.98637 2.99519 3.00351 Alpha virt. eigenvalues -- 3.01065 3.01099 3.01638 3.02420 3.03004 Alpha virt. eigenvalues -- 3.03128 3.03598 3.04291 3.04807 3.05201 Alpha virt. eigenvalues -- 3.05838 3.06220 3.06806 3.07063 3.07519 Alpha virt. eigenvalues -- 3.08506 3.09517 3.10058 3.10322 3.11099 Alpha virt. eigenvalues -- 3.12135 3.12551 3.13325 3.13453 3.13807 Alpha virt. eigenvalues -- 3.15050 3.15298 3.15949 3.16255 3.16573 Alpha virt. eigenvalues -- 3.17493 3.17630 3.18692 3.19630 3.20215 Alpha virt. eigenvalues -- 3.20338 3.21348 3.21844 3.22853 3.23137 Alpha virt. eigenvalues -- 3.23663 3.24664 3.24849 3.25423 3.26437 Alpha virt. eigenvalues -- 3.26883 3.27400 3.27655 3.28320 3.28598 Alpha virt. eigenvalues -- 3.29159 3.29336 3.30585 3.31080 3.31396 Alpha virt. eigenvalues -- 3.32541 3.33810 3.34346 3.34922 3.35276 Alpha virt. eigenvalues -- 3.35799 3.36858 3.37036 3.37785 3.38214 Alpha virt. eigenvalues -- 3.38594 3.38980 3.40134 3.41161 3.41599 Alpha virt. eigenvalues -- 3.42512 3.42945 3.43776 3.44737 3.44952 Alpha virt. eigenvalues -- 3.45103 3.45511 3.45820 3.46063 3.47391 Alpha virt. eigenvalues -- 3.48372 3.48999 3.49506 3.50159 3.50786 Alpha virt. eigenvalues -- 3.51073 3.51247 3.52266 3.52421 3.53138 Alpha virt. eigenvalues -- 3.53799 3.54681 3.55113 3.56293 3.56964 Alpha virt. eigenvalues -- 3.57490 3.58595 3.59417 3.59628 3.60339 Alpha virt. eigenvalues -- 3.61448 3.62024 3.63227 3.63560 3.64407 Alpha virt. eigenvalues -- 3.64843 3.66414 3.67450 3.67589 3.67746 Alpha virt. eigenvalues -- 3.68527 3.69227 3.70727 3.71204 3.72059 Alpha virt. eigenvalues -- 3.72144 3.73081 3.73532 3.74304 3.75575 Alpha virt. eigenvalues -- 3.76297 3.76924 3.77303 3.77692 3.78311 Alpha virt. eigenvalues -- 3.79538 3.79822 3.80174 3.80850 3.81610 Alpha virt. eigenvalues -- 3.81947 3.82334 3.83023 3.84280 3.85234 Alpha virt. eigenvalues -- 3.85536 3.86145 3.86381 3.86769 3.87004 Alpha virt. eigenvalues -- 3.88022 3.88611 3.88843 3.90062 3.90324 Alpha virt. eigenvalues -- 3.91220 3.91479 3.91881 3.92788 3.94286 Alpha virt. eigenvalues -- 3.95315 3.96113 3.96939 3.97544 3.97801 Alpha virt. eigenvalues -- 3.98465 3.99266 3.99419 4.00637 4.01828 Alpha virt. eigenvalues -- 4.02724 4.03107 4.04819 4.05123 4.05382 Alpha virt. eigenvalues -- 4.06363 4.07630 4.08081 4.09073 4.09282 Alpha virt. eigenvalues -- 4.09456 4.10239 4.10918 4.11807 4.11990 Alpha virt. eigenvalues -- 4.13015 4.13559 4.14327 4.15171 4.15783 Alpha virt. eigenvalues -- 4.16330 4.18421 4.18810 4.19229 4.19641 Alpha virt. eigenvalues -- 4.20626 4.20903 4.21280 4.22051 4.22808 Alpha virt. eigenvalues -- 4.23046 4.23886 4.24373 4.24669 4.25467 Alpha virt. eigenvalues -- 4.25894 4.27000 4.27910 4.28537 4.28734 Alpha virt. eigenvalues -- 4.29028 4.29993 4.30302 4.31820 4.32842 Alpha virt. eigenvalues -- 4.33745 4.34162 4.34806 4.35788 4.37209 Alpha virt. eigenvalues -- 4.38002 4.38372 4.38796 4.40183 4.42375 Alpha virt. eigenvalues -- 4.43815 4.44122 4.45224 4.45548 4.47338 Alpha virt. eigenvalues -- 4.47870 4.48420 4.49150 4.50436 4.51935 Alpha virt. eigenvalues -- 4.52367 4.52769 4.53182 4.53664 4.54949 Alpha virt. eigenvalues -- 4.56491 4.58348 4.59583 4.60469 4.61007 Alpha virt. eigenvalues -- 4.61283 4.63598 4.65270 4.65787 4.66555 Alpha virt. eigenvalues -- 4.67884 4.68696 4.69171 4.69899 4.70473 Alpha virt. eigenvalues -- 4.70808 4.71377 4.72570 4.72684 4.73881 Alpha virt. eigenvalues -- 4.74561 4.75667 4.76707 4.77499 4.80174 Alpha virt. eigenvalues -- 4.81158 4.81377 4.82115 4.83364 4.84520 Alpha virt. eigenvalues -- 4.87358 4.89083 4.89827 4.90504 4.90621 Alpha virt. eigenvalues -- 4.92098 4.93507 4.94208 4.95769 4.96131 Alpha virt. eigenvalues -- 4.96421 4.96976 4.99291 4.99855 5.00220 Alpha virt. eigenvalues -- 5.02175 5.02479 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0.001288 0.020809 0.000507 25 C 0.156079 -0.038135 -0.000827 -0.002066 -0.045429 -0.000109 26 C 0.154414 -0.006937 -0.023356 -0.000393 -0.000389 0.001264 27 C 0.157677 0.446645 0.004458 0.001755 0.025702 -0.000017 28 H 0.022541 -0.008236 -0.000001 -0.001634 0.024348 -0.000003 29 C 0.169462 0.017117 0.431293 0.000232 0.001143 0.000049 30 H 0.001681 0.000048 -0.002747 0.000008 -0.000005 0.000368 31 C 4.974995 -0.074933 -0.038266 -0.000500 -0.004814 0.000009 32 H -0.074933 0.484766 0.000003 0.000038 0.000955 0.000000 33 H -0.038266 0.000003 0.469110 0.000002 0.000009 -0.000002 34 H -0.000500 0.000038 0.000002 0.393555 0.087842 0.000199 35 Cl -0.004814 0.000955 0.000009 0.087842 17.756722 0.000022 36 H 0.000009 0.000000 -0.000002 0.000199 0.000022 0.574503 37 O 0.405664 0.010482 -0.007632 0.000000 0.000001 0.000000 38 C -0.054608 -0.000458 0.003444 -0.000000 -0.000006 0.000000 39 H 0.003112 -0.000213 -0.000493 -0.000000 0.000000 0.000000 40 H -0.007940 0.000156 0.001347 0.000000 0.000000 0.000000 41 H -0.007603 0.000126 0.001089 -0.000000 -0.000000 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 0.000000 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 8 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 9 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 C -0.000000 0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000001 -0.000000 -0.000000 0.000001 12 C 0.000061 0.000067 -0.000001 0.000006 -0.000003 13 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 0.000000 0.000000 17 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 -0.000000 0.000000 0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.002043 0.000650 -0.000078 0.000340 0.000187 25 C 0.001264 -0.000202 0.000113 -0.000330 -0.000130 26 C 0.013408 -0.005682 0.000503 -0.002379 -0.001550 27 C -0.049157 0.001652 -0.001106 0.002428 0.001556 28 H -0.000141 0.000026 0.000000 -0.000002 -0.000002 29 C -0.081527 -0.007679 -0.000888 0.004174 0.003761 30 H -0.000061 -0.000062 0.000002 -0.000025 -0.000004 31 C 0.405664 -0.054608 0.003112 -0.007940 -0.007603 32 H 0.010482 -0.000458 -0.000213 0.000156 0.000126 33 H -0.007632 0.003444 -0.000493 0.001347 0.001089 34 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl 0.000001 -0.000006 0.000000 0.000000 -0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.807263 0.229656 -0.027093 -0.036207 -0.035956 38 C 0.229656 4.764362 0.404150 0.409166 0.409802 39 H -0.027093 0.404150 0.516400 -0.018705 -0.018496 40 H -0.036207 0.409166 -0.018705 0.538667 -0.031382 41 H -0.035956 0.409802 -0.018496 -0.031382 0.536676 Mulliken charges: 1 1 C -0.181919 2 C -0.042731 3 C 0.134643 4 C -0.170584 5 C -0.146033 6 C -0.176902 7 C 0.231131 8 O -0.374916 9 C 0.010181 10 C -0.177906 11 C 0.037898 12 C 0.070692 13 O -0.390723 14 H 0.148524 15 H 0.108051 16 H 0.148428 17 H 0.112384 18 H 0.104312 19 H 0.096621 20 H 0.082442 21 H 0.145402 22 H 0.098474 23 H 0.174592 24 C -0.002148 25 C -0.050207 26 C -0.140407 27 C -0.186357 28 H 0.131788 29 C -0.147732 30 H 0.161826 31 C 0.314018 32 H 0.153426 33 H 0.154986 34 H 0.231311 35 Cl -0.824203 36 H 0.118492 37 O -0.227979 38 C -0.154280 39 H 0.142791 40 H 0.140686 41 H 0.141929 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033395 2 C -0.042731 3 C 0.134643 4 C -0.062533 5 C 0.002395 6 C -0.031500 7 C 0.349623 8 O -0.374916 9 C 0.205275 10 C 0.038789 11 C 0.120340 12 C 0.245284 13 O -0.159412 24 C -0.002148 25 C 0.081580 26 C 0.021418 27 C -0.032931 29 C 0.007254 31 C 0.314018 35 Cl -0.824203 37 O -0.227979 38 C 0.271127 Electronic spatial extent (au): = 8851.0423 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.7125 Y= 17.2121 Z= 3.0652 Tot= 19.5335 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.2691 YY= -181.5448 ZZ= -136.8404 XY= -13.8232 XZ= 14.5253 YZ= -9.9210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 47.2823 YY= -45.9933 ZZ= -1.2890 XY= -13.8232 XZ= 14.5253 YZ= -9.9210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -371.9110 YYY= 441.6429 ZZZ= 25.9625 XYY= 37.2270 XXY= 92.3121 XXZ= 1.7167 XZZ= -29.8720 YZZ= 65.6590 YYZ= 45.7711 XYZ= 19.6921 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5927.7709 YYYY= -4162.4202 ZZZZ= -585.2007 XXXY= -169.8268 XXXZ= 421.1546 YYYX= -169.4719 YYYZ= -53.2287 ZZZX= -29.5212 ZZZY= 54.0453 XXYY= -1853.9649 XXZZ= -1415.8552 YYZZ= -665.7980 XXYZ= -19.6736 YYXZ= 21.0680 ZZXY= -7.5682 N-N= 1.897842210958D+03 E-N=-7.041058677593D+03 KE= 1.378346085806D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 596.271 32.553 367.617 29.279 -35.927 281.914 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53882 LenP2D= 109251. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000340 0.000014090 -0.000021114 2 6 -0.000001629 -0.000000455 -0.000008860 3 6 0.000005980 -0.000001523 0.000008925 4 6 0.000018030 0.000010518 0.000015905 5 6 0.000019404 0.000026055 0.000003857 6 6 0.000010296 0.000025067 -0.000014633 7 6 -0.000012944 -0.000005232 -0.000014971 8 8 -0.000049213 0.000031269 0.000002636 9 6 0.000036685 -0.000013364 -0.000008948 10 6 0.000009881 -0.000023782 0.000006714 11 6 -0.000005750 -0.000002071 0.000005502 12 6 -0.000010583 -0.000006128 -0.000000919 13 8 0.000001854 -0.000025978 0.000019601 14 1 -0.000004512 0.000013729 -0.000035221 15 1 0.000024208 0.000008267 0.000029566 16 1 0.000027498 0.000033608 0.000009877 17 1 0.000025292 -0.000020705 0.000019535 18 1 0.000008110 -0.000032733 -0.000002979 19 1 0.000006218 -0.000076843 -0.000018788 20 1 -0.000004394 0.000004873 0.000015437 21 1 0.000013001 0.000037489 -0.000024463 22 1 0.000048250 -0.000027559 0.000058961 23 1 -0.000013291 -0.000011384 -0.000005252 24 6 -0.000011103 -0.000005606 -0.000007174 25 6 -0.000012730 -0.000012648 -0.000021138 26 6 -0.000006626 0.000005346 0.000000633 27 6 -0.000014945 -0.000011339 -0.000026092 28 1 -0.000015189 -0.000019120 -0.000025688 29 6 -0.000009219 0.000008736 -0.000002051 30 1 -0.000006107 0.000010382 0.000011260 31 6 -0.000010373 0.000001639 -0.000014279 32 1 -0.000014957 -0.000015555 -0.000035698 33 1 -0.000004935 0.000017509 0.000005734 34 1 0.000011232 -0.000010537 0.000031490 35 17 0.000019591 -0.000010188 0.000079585 36 1 -0.000025876 -0.000014931 -0.000002529 37 8 -0.000013496 0.000007853 -0.000019848 38 6 -0.000008774 0.000022124 -0.000006203 39 1 -0.000011546 0.000022580 -0.000009557 40 1 -0.000004550 0.000013219 0.000006543 41 1 -0.000013128 0.000033328 -0.000005358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079585 RMS 0.000020727 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 40 Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09989 NET REACTION COORDINATE UP TO THIS POINT = 7.59321 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.040898 -0.153867 0.261306 2 6 0 2.829959 -0.294022 -0.405992 3 6 0 2.223482 -1.556969 -0.453572 4 6 0 2.816731 -2.653391 0.168979 5 6 0 4.026943 -2.490314 0.831846 6 6 0 4.643357 -1.244168 0.880654 7 6 0 2.132755 0.854777 -1.088166 8 8 0 2.945226 2.021215 -1.143355 9 6 0 2.506470 3.008990 -0.199575 10 6 0 1.404292 2.354521 0.626711 11 6 0 0.818652 1.342137 -0.387705 12 6 0 0.021157 0.324557 0.294840 13 8 0 1.034670 -1.626123 -1.100340 14 1 0 4.512212 0.817991 0.286163 15 1 0 2.322563 -3.613868 0.130454 16 1 0 4.488098 -3.343184 1.311760 17 1 0 0.656816 3.061947 0.975778 18 1 0 1.816890 1.827582 1.486190 19 1 0 3.352701 3.320626 0.412748 20 1 0 0.238151 1.882830 -1.130601 21 1 0 5.585635 -1.121526 1.396240 22 1 0 2.130010 3.874167 -0.749162 23 1 0 0.562664 -0.298138 0.995491 24 6 0 -1.346965 0.148918 0.250503 25 6 0 -1.931365 -0.865983 1.070203 26 6 0 -2.210746 0.918399 -0.581647 27 6 0 -3.274200 -1.085529 1.067120 28 1 0 -1.283736 -1.471630 1.686545 29 6 0 -3.558223 0.700172 -0.594812 30 1 0 -1.799615 1.688993 -1.215315 31 6 0 -4.107865 -0.307034 0.233683 32 1 0 -3.727179 -1.851487 1.678584 33 1 0 -4.194006 1.292088 -1.232464 34 1 0 0.531416 -2.462968 -0.875822 35 17 0 -0.624966 -3.985165 -0.382443 36 1 0 1.883618 0.567480 -2.109893 37 8 0 -5.395058 -0.590668 0.288225 38 6 0 -6.336188 0.130775 -0.529228 39 1 0 -7.303694 -0.297428 -0.294730 40 1 0 -6.323407 1.188981 -0.275725 41 1 0 -6.108151 -0.013687 -1.583479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389713 0.000000 3 C 2.404734 1.401825 0.000000 4 C 2.784731 2.428454 1.393433 0.000000 5 C 2.405139 2.790827 2.403311 1.389461 0.000000 6 C 1.391152 2.417984 2.780971 2.414323 1.391125 7 C 2.545476 1.507048 2.495488 3.788863 4.296979 8 O 2.811503 2.432553 3.714851 4.857023 5.042363 9 C 3.545497 3.325229 4.581766 5.682839 5.798104 10 C 3.657488 3.180217 4.139787 5.223378 5.512967 11 C 3.611386 2.592818 3.222220 4.501829 5.144718 12 C 4.048250 2.960266 2.991738 4.086471 4.925261 13 O 3.613727 2.340870 1.355126 2.417063 3.665224 14 H 1.080400 2.132048 3.380226 3.865085 3.387940 15 H 3.865411 3.400971 2.140499 1.080834 2.158527 16 H 3.387504 3.872659 3.381634 2.138979 1.081835 17 H 4.722705 4.230173 5.082506 6.162893 6.496620 18 H 3.220666 3.017924 3.922139 4.776384 4.894560 19 H 3.545230 3.742897 5.081002 6.002964 5.864919 20 H 4.532816 3.461389 4.028911 5.377293 6.109872 21 H 2.147243 3.395077 3.862057 3.394055 2.149800 22 H 4.571388 4.240459 5.439977 6.627486 6.826753 23 H 3.557802 2.665483 2.538259 3.363206 4.102883 24 C 5.396375 4.251338 4.019187 5.019556 6.015181 25 C 6.068718 5.017618 4.479074 5.152809 6.180348 26 C 6.398701 5.187439 5.079983 6.212620 7.247486 27 C 7.418085 6.329084 5.723571 6.353290 7.438781 28 H 5.667410 4.763188 4.109497 4.529172 5.474628 29 C 7.694735 6.467839 6.208280 7.243604 8.351604 30 H 6.299852 5.101011 5.225116 6.487158 7.456960 31 C 8.150249 6.967263 6.490040 7.311608 8.443911 32 H 8.076732 7.054588 6.327969 6.763484 7.826332 33 H 8.493278 7.248095 7.064556 8.165861 9.281808 34 H 4.352180 3.195054 1.965253 2.520027 3.890449 35 Cl 6.071535 5.055847 3.743641 3.731349 5.034812 36 H 3.285845 2.130968 2.715178 4.054376 4.753712 37 O 9.446099 8.259591 7.715319 8.467734 9.626956 38 C 10.411046 9.176813 8.724801 9.592445 10.775766 39 H 11.359117 10.134264 9.611387 10.401375 11.595744 40 H 10.464725 9.273639 8.978930 9.924904 11.040547 41 H 10.316301 9.019693 8.548363 9.470621 10.709230 6 7 8 9 10 6 C 0.000000 7 C 3.819024 0.000000 8 O 4.200355 1.422579 0.000000 9 C 4.880833 2.360062 1.434897 0.000000 10 C 4.848359 2.391797 2.370381 1.525082 0.000000 11 C 4.788118 1.566854 2.356793 2.379605 1.548203 12 C 4.916178 2.579279 3.673858 3.691532 2.478699 13 O 4.134350 2.713080 4.117663 4.945892 4.354865 14 H 2.150143 2.748081 2.438589 3.009887 3.483685 15 H 3.400642 4.635715 5.810719 6.633626 6.058973 16 H 2.148447 5.378677 6.097936 6.823570 6.514828 17 H 5.868917 3.363013 3.287958 2.192140 1.086747 18 H 4.217966 2.770095 2.867951 2.170956 1.089315 19 H 4.766768 3.133915 2.067840 1.090029 2.185278 20 H 5.764469 2.155972 2.710640 2.698207 2.161139 21 H 1.081091 4.690461 4.826813 5.393426 5.491694 22 H 5.930477 3.038362 2.062376 1.091924 2.174631 23 H 4.190491 2.852372 3.953564 4.017918 2.807300 24 C 6.182373 3.794565 4.885821 4.819912 3.546214 25 C 6.588317 4.912905 6.084151 6.026784 4.657782 26 C 7.334422 4.373397 5.302430 5.173845 4.073214 27 C 7.921341 6.135569 7.295158 7.196232 5.823761 28 H 5.985953 4.978313 6.171906 6.164338 4.794598 29 C 8.557065 5.714413 6.658896 6.501334 5.371735 30 H 7.382981 4.021892 4.757002 4.616978 3.755131 31 C 8.825003 6.484013 7.554010 7.411691 6.133695 32 H 8.430386 7.022649 8.214752 8.124660 6.717807 33 H 9.433814 6.343498 7.176921 6.993639 5.993849 34 H 4.634517 3.690096 5.099603 5.856661 5.121300 35 Cl 6.071549 5.614989 7.028645 7.665346 6.732599 36 H 4.454391 1.090199 2.043172 3.161998 3.303372 37 O 10.077093 7.787922 8.856167 8.696530 7.417538 38 C 11.154759 8.518191 9.491868 9.305127 8.136109 39 H 12.042005 9.539585 10.542136 10.352815 9.149366 40 H 11.292801 8.501672 9.346281 9.015818 7.867033 41 H 11.098692 8.301330 9.289681 9.233821 8.181084 11 12 13 14 15 11 C 0.000000 12 C 1.461963 0.000000 13 O 3.060242 2.603630 0.000000 14 H 3.790938 4.518089 4.470949 0.000000 15 H 5.205019 4.564502 2.669205 4.945723 0.000000 16 H 6.189123 5.868561 4.548922 4.285768 2.481591 17 H 2.200687 2.891547 5.141113 4.513866 6.932229 18 H 2.177985 2.627367 4.385212 3.118348 5.630551 19 H 3.313088 4.482133 5.668600 2.761100 7.016273 20 H 1.086842 2.123013 3.598348 4.626954 6.012381 21 H 5.654752 5.853857 5.215248 2.479159 4.296699 22 H 2.874280 4.258747 5.619277 4.010859 7.541980 23 H 2.160848 1.082539 2.525637 4.165072 3.852220 24 C 2.553621 1.380063 3.263086 5.897363 5.257224 25 C 3.816265 2.414729 3.753189 6.705980 5.150718 26 C 3.065032 2.470277 4.156484 6.779479 6.449761 27 C 4.976095 3.666625 4.853502 8.053663 6.212375 28 H 4.079195 2.620282 3.628443 6.387210 4.473924 29 C 4.428549 3.707361 5.173187 8.119231 7.329433 30 H 2.767774 2.730836 4.363070 6.546162 6.850093 31 C 5.232252 4.177496 5.474055 8.693340 7.231612 32 H 5.927341 4.549719 5.518008 8.772258 6.488611 33 H 5.083588 4.586543 5.989363 8.850380 8.269923 34 H 3.847023 3.066123 1.001990 5.287877 2.354861 35 Cl 5.519439 4.410203 2.972347 7.064555 3.014772 36 H 2.167989 3.051313 2.559649 3.565578 4.763979 37 O 6.542386 5.493002 6.658955 10.006914 8.290133 38 C 7.258042 6.413461 7.598843 10.900684 9.456823 39 H 8.286696 7.374816 8.481907 11.882644 10.190406 40 H 7.144579 6.428552 7.921244 10.856519 9.898745 41 H 7.158822 6.419572 7.338478 10.815699 9.326082 16 17 18 19 20 16 H 0.000000 17 H 7.471098 0.000000 18 H 5.822593 1.769167 0.000000 19 H 6.819363 2.766173 2.395867 0.000000 20 H 7.165082 2.449986 3.056643 3.761597 0.000000 21 H 2.479413 6.478540 4.786310 5.068132 6.633752 22 H 7.867536 2.409443 3.046860 1.775222 2.773094 23 H 4.978089 3.361462 2.516457 4.606448 3.063038 24 C 6.882515 3.609281 3.788776 5.672119 2.725159 25 C 6.885084 4.704916 4.634410 6.773574 4.135977 26 C 8.162144 3.904265 4.617837 6.140966 2.688600 27 C 8.087653 5.715138 5.880564 7.984875 5.096836 28 H 6.079248 4.982395 4.531978 6.788581 4.637332 29 C 9.204728 5.080481 5.873113 7.459412 4.012256 30 H 8.440631 3.566503 4.516243 5.644394 2.048716 31 C 9.179926 5.882426 6.420910 8.297713 5.054169 32 H 8.357661 6.622325 6.656521 8.858770 6.128661 33 H 10.165518 5.615978 6.618815 7.985893 4.472512 34 H 4.606043 5.828279 5.063632 6.562776 4.363127 35 Cl 5.424563 7.290371 6.575901 8.356360 5.978133 36 H 5.812428 4.153164 3.811053 4.012697 2.323084 37 O 10.310225 7.102078 7.700341 9.583164 6.313818 38 C 11.516197 7.730390 8.568183 10.243879 6.830320 39 H 12.284291 8.733231 9.532702 11.276063 7.895038 40 H 11.830016 7.334697 8.353239 9.932018 6.653291 41 H 11.478173 7.859650 8.695943 10.227917 6.639082 21 22 23 24 25 21 H 0.000000 22 H 6.442129 0.000000 23 H 5.105762 4.786284 0.000000 24 C 7.140566 5.192896 2.097987 0.000000 25 C 7.528405 6.501836 2.558946 1.429494 0.000000 26 C 8.298005 5.254216 3.414547 1.425023 2.447587 27 C 8.866019 7.556650 3.917479 2.430012 1.360668 28 H 6.884411 6.794400 2.294304 2.166192 1.079865 29 C 9.533782 6.515678 4.528509 2.430657 2.805670 30 H 8.322328 4.520425 3.796935 2.173786 3.430576 31 C 9.796881 7.573606 4.732259 2.798346 2.397779 32 H 9.345644 8.543051 4.613270 3.421469 2.136889 33 H 10.410427 6.847911 5.488033 3.407590 3.883181 34 H 5.701479 6.536882 2.861691 3.408646 3.521741 35 Cl 7.066520 8.336274 4.111366 4.244118 3.680510 36 H 5.371278 3.584198 3.483910 4.022851 5.169325 37 O 11.049214 8.811218 6.006683 4.115272 3.561525 38 C 12.141069 9.259475 7.078340 5.049817 4.791052 39 H 13.025871 10.324896 7.971465 5.998260 5.572093 40 H 12.245783 8.882265 7.158596 5.111127 5.032339 41 H 12.118195 9.147611 7.157637 5.104784 5.021352 26 27 28 29 30 26 C 0.000000 27 C 2.804478 0.000000 28 H 3.422905 2.120072 0.000000 29 C 1.365097 2.455894 3.885177 0.000000 30 H 1.079063 3.883540 4.321626 2.110803 0.000000 31 C 2.401148 1.412682 3.382720 1.415264 3.378126 32 H 3.883360 1.079708 2.472805 3.421672 4.962374 33 H 2.120502 3.433249 4.962703 1.077583 2.427125 34 H 4.363443 4.489440 3.292909 5.177795 4.773651 35 Cl 5.157453 4.186593 3.321528 5.531860 5.854019 36 H 4.384347 6.279247 5.348181 5.650372 3.952755 37 O 3.629574 2.312921 4.431067 2.412465 4.514941 38 C 4.200283 3.661078 5.744965 2.836478 4.845540 39 H 5.243918 4.325802 6.445470 3.887649 5.923532 40 H 4.132891 4.034141 6.027241 2.826128 4.647315 41 H 4.130644 4.025643 6.007797 2.826516 4.647380 31 32 33 34 35 31 C 0.000000 32 H 2.148953 0.000000 33 H 2.171220 4.309779 0.000000 34 H 5.234690 5.003452 6.046259 0.000000 35 Cl 5.102827 4.292335 6.427284 1.974265 0.000000 36 H 6.492688 7.189228 6.183240 3.540480 5.477559 37 O 1.319200 2.510893 2.701813 6.323259 5.892893 38 C 2.395648 3.951041 2.536165 7.349259 7.041347 39 H 3.239233 4.370415 3.616084 8.149612 7.629712 40 H 2.721430 4.450188 2.336735 7.790087 7.697754 41 H 2.718321 4.437070 2.343547 7.112215 6.876077 36 37 38 39 40 36 H 0.000000 37 O 7.750574 0.000000 38 C 8.381792 1.440290 0.000000 39 H 9.404764 2.017106 1.083704 0.000000 40 H 8.432420 2.084951 1.088222 1.780655 0.000000 41 H 8.030146 2.084390 1.088263 1.780648 1.789683 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3891210 0.1574007 0.1202528 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1897.9443428373 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1897.8527884976 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53878 LenP2D= 109241. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.89D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000411 -0.000245 0.000359 Rot= 1.000000 0.000983 0.000011 -0.000091 Ang= 0.11 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26178348. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 2947 746. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 4.43D-15 for 2947 746. Error on total polarization charges = 0.01958 SCF Done: E(RB3LYP) = -1383.68777242 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.54903644D+02 **** Warning!!: The smallest alpha delta epsilon is 0.95540976D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41709 -19.20882 -19.14860 -19.14172 -10.29537 Alpha occ. eigenvalues -- -10.25666 -10.24747 -10.24227 -10.23730 -10.22783 Alpha occ. eigenvalues -- -10.22689 -10.22183 -10.22106 -10.21360 -10.21140 Alpha occ. eigenvalues -- -10.20526 -10.19541 -10.18259 -10.17880 -10.17836 Alpha occ. eigenvalues -- -10.17331 -10.17166 -9.34985 -7.10617 -7.10546 Alpha occ. eigenvalues -- -7.10542 -1.12147 -1.05811 -1.05313 -0.90612 Alpha occ. eigenvalues -- -0.86234 -0.85157 -0.80396 -0.79788 -0.78607 Alpha occ. eigenvalues -- -0.75510 -0.74451 -0.73115 -0.70907 -0.69088 Alpha occ. eigenvalues -- -0.65811 -0.63810 -0.62939 -0.61253 -0.60643 Alpha occ. eigenvalues -- -0.57854 -0.57131 -0.54695 -0.54568 -0.52860 Alpha occ. eigenvalues -- -0.51455 -0.50468 -0.49813 -0.48693 -0.47902 Alpha occ. eigenvalues -- -0.47811 -0.46757 -0.45266 -0.44598 -0.44337 Alpha occ. eigenvalues -- -0.43411 -0.43199 -0.42798 -0.42075 -0.41523 Alpha occ. eigenvalues -- -0.40237 -0.39574 -0.38844 -0.37761 -0.37366 Alpha occ. eigenvalues -- -0.36870 -0.36204 -0.35785 -0.34684 -0.34240 Alpha occ. eigenvalues -- -0.34044 -0.30277 -0.28372 -0.27534 -0.25948 Alpha occ. eigenvalues -- -0.25556 -0.25005 -0.24916 -0.23158 Alpha virt. eigenvalues -- -0.13604 -0.04373 -0.01939 -0.00759 -0.00381 Alpha virt. eigenvalues -- 0.03279 0.04147 0.04550 0.05005 0.05594 Alpha virt. eigenvalues -- 0.06573 0.07345 0.07617 0.08443 0.08552 Alpha virt. eigenvalues -- 0.09250 0.09603 0.09848 0.10473 0.10985 Alpha virt. eigenvalues -- 0.11245 0.11583 0.12180 0.12385 0.13027 Alpha virt. eigenvalues -- 0.13324 0.14233 0.14340 0.15034 0.15745 Alpha virt. eigenvalues -- 0.16639 0.16850 0.17299 0.17858 0.18404 Alpha virt. eigenvalues -- 0.18798 0.19576 0.19909 0.20164 0.20370 Alpha virt. eigenvalues -- 0.21061 0.21316 0.21413 0.21976 0.22767 Alpha virt. eigenvalues -- 0.22831 0.23291 0.23666 0.24443 0.24727 Alpha virt. eigenvalues -- 0.25009 0.25705 0.26224 0.26958 0.27245 Alpha virt. eigenvalues -- 0.27697 0.28015 0.28401 0.29195 0.29424 Alpha virt. eigenvalues -- 0.30271 0.30514 0.31071 0.31937 0.32471 Alpha virt. eigenvalues -- 0.32571 0.33364 0.33463 0.33868 0.34067 Alpha virt. eigenvalues -- 0.34808 0.35065 0.35260 0.35373 0.36204 Alpha virt. eigenvalues -- 0.36474 0.36873 0.37277 0.37810 0.38137 Alpha virt. eigenvalues -- 0.38530 0.38913 0.39364 0.39525 0.39969 Alpha virt. eigenvalues -- 0.40225 0.40435 0.40707 0.41125 0.41545 Alpha virt. eigenvalues -- 0.42187 0.42445 0.42940 0.43023 0.43434 Alpha virt. eigenvalues -- 0.44048 0.44334 0.44878 0.44991 0.45311 Alpha virt. eigenvalues -- 0.45577 0.46075 0.46340 0.46682 0.47281 Alpha virt. eigenvalues -- 0.47546 0.47858 0.47941 0.48324 0.48949 Alpha virt. eigenvalues -- 0.49292 0.49310 0.50291 0.50374 0.51151 Alpha virt. eigenvalues -- 0.51757 0.51905 0.52694 0.53551 0.54052 Alpha virt. eigenvalues -- 0.54219 0.55225 0.55713 0.57224 0.58067 Alpha virt. eigenvalues -- 0.58335 0.58552 0.59549 0.59876 0.60335 Alpha virt. eigenvalues -- 0.60677 0.61371 0.61812 0.61850 0.62488 Alpha virt. eigenvalues -- 0.63330 0.64177 0.64641 0.65011 0.66003 Alpha virt. eigenvalues -- 0.66416 0.67103 0.67302 0.67609 0.67923 Alpha virt. eigenvalues -- 0.68189 0.68956 0.69391 0.70965 0.71293 Alpha virt. eigenvalues -- 0.71882 0.72229 0.73093 0.73498 0.74102 Alpha virt. eigenvalues -- 0.74575 0.75215 0.75720 0.76431 0.77162 Alpha virt. eigenvalues -- 0.77429 0.78196 0.78948 0.79148 0.79663 Alpha virt. eigenvalues -- 0.80128 0.81230 0.81498 0.82173 0.83078 Alpha virt. eigenvalues -- 0.83483 0.84465 0.85012 0.86063 0.86565 Alpha virt. eigenvalues -- 0.87181 0.87608 0.88273 0.89097 0.89741 Alpha virt. eigenvalues -- 0.90556 0.91013 0.91779 0.92083 0.92713 Alpha virt. eigenvalues -- 0.92868 0.93763 0.94799 0.94942 0.95340 Alpha virt. eigenvalues -- 0.95588 0.96048 0.96623 0.97287 0.97697 Alpha virt. eigenvalues -- 0.98071 0.99313 0.99445 0.99719 1.00252 Alpha virt. eigenvalues -- 1.00705 1.01337 1.01874 1.02673 1.03245 Alpha virt. eigenvalues -- 1.04246 1.04535 1.04973 1.05333 1.06398 Alpha virt. eigenvalues -- 1.06902 1.07771 1.07995 1.08432 1.08862 Alpha virt. eigenvalues -- 1.09496 1.10735 1.10971 1.11774 1.12899 Alpha virt. eigenvalues -- 1.13154 1.14357 1.15458 1.15715 1.16822 Alpha virt. eigenvalues -- 1.16974 1.17437 1.18023 1.18598 1.19129 Alpha virt. eigenvalues -- 1.19307 1.20117 1.20773 1.21448 1.21914 Alpha virt. eigenvalues -- 1.22203 1.23514 1.23795 1.24824 1.25339 Alpha virt. eigenvalues -- 1.25612 1.26926 1.27317 1.27788 1.29106 Alpha virt. eigenvalues -- 1.29664 1.30170 1.30435 1.31253 1.31758 Alpha virt. eigenvalues -- 1.32173 1.32999 1.33245 1.34055 1.34452 Alpha virt. eigenvalues -- 1.35078 1.35290 1.35448 1.36332 1.36761 Alpha virt. eigenvalues -- 1.37919 1.38258 1.38830 1.39098 1.39483 Alpha virt. eigenvalues -- 1.39978 1.40302 1.41487 1.42131 1.43141 Alpha virt. eigenvalues -- 1.43643 1.44004 1.44581 1.45104 1.45271 Alpha virt. eigenvalues -- 1.45766 1.47390 1.47462 1.48046 1.49206 Alpha virt. eigenvalues -- 1.49508 1.50312 1.50612 1.51435 1.52303 Alpha virt. eigenvalues -- 1.52421 1.52700 1.53145 1.54308 1.55075 Alpha virt. eigenvalues -- 1.55465 1.56518 1.57231 1.57531 1.58450 Alpha virt. eigenvalues -- 1.59180 1.59728 1.60000 1.61679 1.62535 Alpha virt. eigenvalues -- 1.63435 1.63911 1.64320 1.65150 1.65587 Alpha virt. eigenvalues -- 1.66420 1.67207 1.67769 1.67913 1.69532 Alpha virt. eigenvalues -- 1.70551 1.72270 1.72823 1.73405 1.74182 Alpha virt. eigenvalues -- 1.74694 1.76133 1.77334 1.78106 1.79192 Alpha virt. eigenvalues -- 1.80089 1.81164 1.81337 1.82616 1.83396 Alpha virt. eigenvalues -- 1.84067 1.84326 1.85263 1.85774 1.86715 Alpha virt. eigenvalues -- 1.87252 1.87761 1.88582 1.89940 1.90216 Alpha virt. eigenvalues -- 1.90763 1.91400 1.93226 1.93518 1.94287 Alpha virt. eigenvalues -- 1.95672 1.96911 1.97540 1.98497 1.99476 Alpha virt. eigenvalues -- 2.00314 2.00337 2.01439 2.03171 2.03368 Alpha virt. eigenvalues -- 2.04110 2.05189 2.06390 2.07397 2.08989 Alpha virt. eigenvalues -- 2.09877 2.10824 2.11273 2.11797 2.13119 Alpha virt. eigenvalues -- 2.14200 2.15037 2.15834 2.16452 2.16881 Alpha virt. eigenvalues -- 2.17304 2.18240 2.18437 2.19201 2.19704 Alpha virt. eigenvalues -- 2.21558 2.22044 2.22628 2.23436 2.24105 Alpha virt. eigenvalues -- 2.25123 2.26165 2.26975 2.28020 2.28473 Alpha virt. eigenvalues -- 2.29111 2.30904 2.31774 2.32013 2.33186 Alpha virt. eigenvalues -- 2.33885 2.34559 2.35555 2.36784 2.37213 Alpha virt. eigenvalues -- 2.37590 2.38540 2.40471 2.42303 2.42600 Alpha virt. eigenvalues -- 2.43572 2.45520 2.46608 2.48166 2.49378 Alpha virt. eigenvalues -- 2.50112 2.50429 2.52397 2.53749 2.54369 Alpha virt. eigenvalues -- 2.55275 2.56465 2.58136 2.58350 2.60466 Alpha virt. eigenvalues -- 2.61828 2.62440 2.62799 2.63923 2.64060 Alpha virt. eigenvalues -- 2.66180 2.66265 2.67026 2.67536 2.68399 Alpha virt. eigenvalues -- 2.69202 2.70511 2.70628 2.71315 2.72090 Alpha virt. eigenvalues -- 2.72355 2.73314 2.73508 2.74152 2.75567 Alpha virt. eigenvalues -- 2.75960 2.76348 2.76503 2.76924 2.77893 Alpha virt. eigenvalues -- 2.78598 2.78694 2.79974 2.80161 2.81274 Alpha virt. eigenvalues -- 2.82236 2.82708 2.83754 2.84068 2.84592 Alpha virt. eigenvalues -- 2.85232 2.85458 2.86143 2.86423 2.87176 Alpha virt. eigenvalues -- 2.87829 2.88948 2.89365 2.89396 2.90963 Alpha virt. eigenvalues -- 2.91556 2.92082 2.92790 2.93156 2.93440 Alpha virt. eigenvalues -- 2.95223 2.95642 2.95952 2.96339 2.97434 Alpha virt. eigenvalues -- 2.98091 2.98136 2.98643 2.99500 3.00327 Alpha virt. eigenvalues -- 3.01051 3.01112 3.01621 3.02418 3.02996 Alpha virt. eigenvalues -- 3.03121 3.03589 3.04313 3.04792 3.05208 Alpha virt. eigenvalues -- 3.05838 3.06204 3.06812 3.07077 3.07507 Alpha virt. eigenvalues -- 3.08545 3.09544 3.10075 3.10318 3.11103 Alpha virt. eigenvalues -- 3.12138 3.12573 3.13324 3.13448 3.13810 Alpha virt. eigenvalues -- 3.15101 3.15301 3.15951 3.16270 3.16562 Alpha virt. eigenvalues -- 3.17508 3.17646 3.18749 3.19610 3.20213 Alpha virt. eigenvalues -- 3.20364 3.21346 3.21894 3.22851 3.23179 Alpha virt. eigenvalues -- 3.23694 3.24686 3.24861 3.25451 3.26443 Alpha virt. eigenvalues -- 3.26870 3.27396 3.27659 3.28322 3.28554 Alpha virt. eigenvalues -- 3.29151 3.29343 3.30642 3.31063 3.31413 Alpha virt. eigenvalues -- 3.32542 3.33822 3.34360 3.34962 3.35282 Alpha virt. eigenvalues -- 3.35782 3.36885 3.37074 3.37801 3.38218 Alpha virt. eigenvalues -- 3.38581 3.38957 3.40137 3.41167 3.41604 Alpha virt. eigenvalues -- 3.42489 3.42943 3.43751 3.44725 3.44960 Alpha virt. eigenvalues -- 3.45091 3.45532 3.45819 3.46068 3.47396 Alpha virt. eigenvalues -- 3.48373 3.48978 3.49499 3.50147 3.50824 Alpha virt. eigenvalues -- 3.51078 3.51251 3.52280 3.52414 3.53131 Alpha virt. eigenvalues -- 3.53793 3.54678 3.55115 3.56293 3.56888 Alpha virt. eigenvalues -- 3.57471 3.58597 3.59419 3.59615 3.60319 Alpha virt. eigenvalues -- 3.61457 3.62026 3.63289 3.63561 3.64376 Alpha virt. eigenvalues -- 3.64819 3.66456 3.67462 3.67586 3.67721 Alpha virt. eigenvalues -- 3.68515 3.69237 3.70711 3.71220 3.72088 Alpha virt. eigenvalues -- 3.72162 3.73075 3.73530 3.74296 3.75543 Alpha virt. eigenvalues -- 3.76318 3.76923 3.77296 3.77698 3.78306 Alpha virt. eigenvalues -- 3.79563 3.79822 3.80173 3.80873 3.81594 Alpha virt. eigenvalues -- 3.81973 3.82347 3.83026 3.84274 3.85197 Alpha virt. eigenvalues -- 3.85511 3.86138 3.86374 3.86745 3.86987 Alpha virt. eigenvalues -- 3.88024 3.88618 3.88851 3.90101 3.90310 Alpha virt. eigenvalues -- 3.91206 3.91507 3.91880 3.92791 3.94291 Alpha virt. eigenvalues -- 3.95311 3.96084 3.96947 3.97547 3.97820 Alpha virt. eigenvalues -- 3.98482 3.99278 3.99343 4.00648 4.01805 Alpha virt. eigenvalues -- 4.02705 4.03115 4.04778 4.05133 4.05450 Alpha virt. eigenvalues -- 4.06357 4.07682 4.08115 4.09081 4.09267 Alpha virt. eigenvalues -- 4.09463 4.10261 4.10920 4.11805 4.11987 Alpha virt. eigenvalues -- 4.13032 4.13559 4.14324 4.15175 4.15756 Alpha virt. eigenvalues -- 4.16298 4.18438 4.18826 4.19192 4.19631 Alpha virt. eigenvalues -- 4.20631 4.20912 4.21269 4.22045 4.22794 Alpha virt. eigenvalues -- 4.23030 4.23870 4.24365 4.24642 4.25461 Alpha virt. eigenvalues -- 4.25915 4.26983 4.27921 4.28564 4.28732 Alpha virt. eigenvalues -- 4.29006 4.29971 4.30272 4.31784 4.32835 Alpha virt. eigenvalues -- 4.33760 4.34157 4.34885 4.35791 4.37191 Alpha virt. eigenvalues -- 4.37950 4.38388 4.38770 4.40191 4.42403 Alpha virt. eigenvalues -- 4.43824 4.44100 4.45276 4.45557 4.47334 Alpha virt. eigenvalues -- 4.47859 4.48396 4.49127 4.50423 4.51914 Alpha virt. eigenvalues -- 4.52365 4.52783 4.53174 4.53712 4.54954 Alpha virt. eigenvalues -- 4.56522 4.58380 4.59593 4.60438 4.60994 Alpha virt. eigenvalues -- 4.61256 4.63594 4.65253 4.65815 4.66612 Alpha virt. eigenvalues -- 4.67882 4.68694 4.69198 4.69877 4.70459 Alpha virt. eigenvalues -- 4.70815 4.71359 4.72592 4.72664 4.73903 Alpha virt. eigenvalues -- 4.74552 4.75636 4.76716 4.77502 4.80160 Alpha virt. eigenvalues -- 4.81169 4.81407 4.82217 4.83372 4.84460 Alpha virt. eigenvalues -- 4.87353 4.89029 4.89830 4.90522 4.90636 Alpha virt. eigenvalues -- 4.92094 4.93512 4.94219 4.95776 4.96155 Alpha virt. eigenvalues -- 4.96395 4.96980 4.99323 4.99886 5.00231 Alpha virt. eigenvalues -- 5.02174 5.02483 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-0.000000 0.000000 -0.000002 -0.000000 -0.023391 9 C -0.000002 0.000000 0.000001 -0.000013 0.000002 0.002698 10 C 0.000092 -0.000002 -0.000009 -0.000009 0.000003 0.008301 11 C 0.000385 0.000002 0.000114 -0.000767 0.000495 0.001073 12 C -0.005037 -0.000527 -0.000576 0.004219 -0.014230 -0.002621 13 O 0.000116 -0.000003 -0.000000 0.319446 -0.053426 0.008305 14 H -0.000000 0.000000 0.000000 0.000040 -0.000002 0.000885 15 H 0.000016 -0.000004 -0.000000 -0.000533 0.041500 0.000082 16 H -0.000000 0.000000 0.000000 -0.000004 -0.000186 0.000000 17 H -0.000008 0.000000 0.000002 -0.000001 0.000000 -0.000413 18 H 0.000010 -0.000000 -0.000000 0.000005 -0.000001 0.000176 19 H -0.000000 0.000000 0.000000 -0.000001 0.000000 -0.001276 20 H -0.000051 -0.000000 0.000039 -0.000113 0.000003 -0.009876 21 H 0.000000 -0.000000 -0.000000 -0.000008 0.000002 0.000014 22 H 0.000001 -0.000000 -0.000000 0.000001 -0.000000 0.001393 23 H 0.000183 -0.000055 0.000004 -0.000325 -0.000641 0.000560 24 C -0.171701 0.015948 0.008111 0.001319 0.020704 0.000553 25 C 0.162541 -0.038571 -0.000915 -0.002122 -0.046452 -0.000117 26 C 0.157750 -0.007024 -0.023506 -0.000427 -0.000441 0.001263 27 C 0.148579 0.447307 0.004587 0.001801 0.025677 -0.000016 28 H 0.023250 -0.008333 -0.000003 -0.001689 0.025446 -0.000003 29 C 0.166465 0.017215 0.431427 0.000243 0.001149 0.000050 30 H 0.001777 0.000047 -0.002765 0.000006 -0.000006 0.000367 31 C 4.981870 -0.075397 -0.038398 -0.000513 -0.004760 0.000008 32 H -0.075397 0.484924 0.000005 0.000039 0.000973 0.000000 33 H -0.038398 0.000005 0.469152 0.000002 0.000009 -0.000002 34 H -0.000513 0.000039 0.000002 0.393637 0.087832 0.000195 35 Cl -0.004760 0.000973 0.000009 0.087832 17.756521 0.000022 36 H 0.000008 0.000000 -0.000002 0.000195 0.000022 0.573857 37 O 0.405681 0.010484 -0.007635 0.000000 0.000002 0.000000 38 C -0.054567 -0.000459 0.003438 -0.000000 -0.000005 0.000000 39 H 0.003111 -0.000213 -0.000493 -0.000000 0.000000 0.000000 40 H -0.007914 0.000156 0.001338 0.000000 0.000000 0.000000 41 H -0.007631 0.000126 0.001098 -0.000000 -0.000000 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 0.000000 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 8 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 9 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 C -0.000000 0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000001 -0.000000 -0.000000 0.000001 12 C 0.000059 0.000066 -0.000001 0.000006 -0.000003 13 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 15 H 0.000000 0.000000 0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 0.000000 0.000000 17 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 -0.000000 0.000000 0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.002048 0.000640 -0.000078 0.000338 0.000190 25 C 0.001247 -0.000193 0.000113 -0.000326 -0.000134 26 C 0.013428 -0.005668 0.000503 -0.002376 -0.001556 27 C -0.049137 0.001632 -0.001107 0.002418 0.001566 28 H -0.000141 0.000026 0.000000 -0.000002 -0.000002 29 C -0.081565 -0.007711 -0.000887 0.004165 0.003771 30 H -0.000060 -0.000061 0.000002 -0.000025 -0.000005 31 C 0.405681 -0.054567 0.003111 -0.007914 -0.007631 32 H 0.010484 -0.000459 -0.000213 0.000156 0.000126 33 H -0.007635 0.003438 -0.000493 0.001338 0.001098 34 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl 0.000002 -0.000005 0.000000 0.000000 -0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.807266 0.229656 -0.027091 -0.036213 -0.035950 38 C 0.229656 4.764355 0.404151 0.409171 0.409797 39 H -0.027091 0.404151 0.516401 -0.018700 -0.018503 40 H -0.036213 0.409171 -0.018700 0.538666 -0.031382 41 H -0.035950 0.409797 -0.018503 -0.031382 0.536700 Mulliken charges: 1 1 C -0.181922 2 C -0.042548 3 C 0.133301 4 C -0.169968 5 C -0.146352 6 C -0.176552 7 C 0.232209 8 O -0.375007 9 C 0.009299 10 C -0.177561 11 C 0.038232 12 C 0.069879 13 O -0.390767 14 H 0.148430 15 H 0.108003 16 H 0.148429 17 H 0.112429 18 H 0.104359 19 H 0.096414 20 H 0.082335 21 H 0.145430 22 H 0.098848 23 H 0.174503 24 C -0.002473 25 C -0.048777 26 C -0.140209 27 C -0.186466 28 H 0.130841 29 C -0.147787 30 H 0.161829 31 C 0.313998 32 H 0.153368 33 H 0.154977 34 H 0.231349 35 Cl -0.823947 36 H 0.118732 37 O -0.227978 38 C -0.154269 39 H 0.142790 40 H 0.140680 41 H 0.141917 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033491 2 C -0.042548 3 C 0.133301 4 C -0.061965 5 C 0.002077 6 C -0.031122 7 C 0.350941 8 O -0.375007 9 C 0.204561 10 C 0.039227 11 C 0.120567 12 C 0.244382 13 O -0.159418 24 C -0.002473 25 C 0.082064 26 C 0.021620 27 C -0.033098 29 C 0.007189 31 C 0.313998 35 Cl -0.823947 37 O -0.227978 38 C 0.271118 Electronic spatial extent (au): = 8854.0025 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.7236 Y= 17.2109 Z= 3.0026 Tot= 19.5277 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.1029 YY= -181.6294 ZZ= -136.8529 XY= -13.8009 XZ= 14.6238 YZ= -9.6016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 47.4255 YY= -46.1010 ZZ= -1.3245 XY= -13.8009 XZ= 14.6238 YZ= -9.6016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -371.6942 YYY= 441.9943 ZZZ= 25.4099 XYY= 36.8363 XXY= 92.6746 XXZ= 1.5107 XZZ= -30.0156 YZZ= 65.3781 YYZ= 44.5199 XYZ= 19.5512 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5929.6692 YYYY= -4163.7421 ZZZZ= -583.1588 XXXY= -170.1263 XXXZ= 421.3544 YYYX= -167.5891 YYYZ= -44.7535 ZZZX= -29.5393 ZZZY= 58.2703 XXYY= -1854.2043 XXZZ= -1417.1655 YYZZ= -664.5272 XXYZ= -18.6189 YYXZ= 21.9520 ZZXY= -7.4068 N-N= 1.897852788498D+03 E-N=-7.041078528038D+03 KE= 1.378345619547D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 596.636 32.449 367.740 29.301 -36.051 281.756 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53878 LenP2D= 109241. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001110 0.000010711 -0.000020918 2 6 0.000000780 -0.000003202 -0.000007663 3 6 0.000007092 -0.000000679 0.000009439 4 6 0.000019683 0.000012474 0.000014799 5 6 0.000017745 0.000027412 0.000001104 6 6 0.000007481 0.000021333 -0.000015860 7 6 -0.000009054 -0.000002750 -0.000015981 8 8 -0.000064856 0.000061017 0.000040410 9 6 0.000053869 -0.000003349 -0.000026434 10 6 0.000006963 -0.000024398 0.000004194 11 6 -0.000004539 0.000000385 0.000006901 12 6 -0.000010993 -0.000005371 0.000000518 13 8 0.000000891 -0.000034425 0.000024569 14 1 -0.000005803 0.000007713 -0.000033554 15 1 0.000024505 0.000011407 0.000027687 16 1 0.000025336 0.000033902 0.000006314 17 1 0.000025451 -0.000022978 0.000016113 18 1 0.000004295 -0.000027734 -0.000006099 19 1 -0.000019945 -0.000084058 -0.000043255 20 1 -0.000001516 0.000001943 0.000017479 21 1 0.000008882 0.000033703 -0.000026531 22 1 0.000063328 -0.000059001 0.000069840 23 1 -0.000013537 -0.000011029 -0.000005372 24 6 -0.000011729 -0.000005922 -0.000007049 25 6 -0.000012633 -0.000008636 -0.000019974 26 6 -0.000005074 0.000004358 0.000000468 27 6 -0.000015642 -0.000011037 -0.000027207 28 1 -0.000015105 -0.000016035 -0.000024976 29 6 -0.000009702 0.000006823 -0.000001722 30 1 -0.000006275 0.000007192 0.000011957 31 6 -0.000009151 0.000001472 -0.000014200 32 1 -0.000013654 -0.000012198 -0.000036309 33 1 -0.000003086 0.000014402 0.000006633 34 1 0.000016274 -0.000001512 0.000028208 35 17 0.000021546 -0.000006045 0.000079684 36 1 -0.000022780 -0.000012705 0.000001377 37 8 -0.000014780 0.000010465 -0.000023003 38 6 -0.000006160 0.000023423 -0.000006362 39 1 -0.000010567 0.000022308 -0.000009164 40 1 -0.000003796 0.000007662 0.000005168 41 1 -0.000012631 0.000032960 -0.000001232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084058 RMS 0.000023588 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 40 Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 7.69316 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.041556 -0.150071 0.256163 2 6 0 2.829282 -0.293585 -0.408061 3 6 0 2.224764 -1.557597 -0.451528 4 6 0 2.820968 -2.651540 0.172634 5 6 0 4.032206 -2.485001 0.832719 6 6 0 4.646956 -1.237857 0.876977 7 6 0 2.128909 0.852982 -1.090743 8 8 0 2.938843 2.020716 -1.150677 9 6 0 2.509857 3.003449 -0.196930 10 6 0 1.406726 2.349369 0.628964 11 6 0 0.816896 1.340760 -0.386665 12 6 0 0.018632 0.322831 0.294454 13 8 0 1.035118 -1.630642 -1.096394 14 1 0 4.511803 0.822390 0.277452 15 1 0 2.328166 -3.612843 0.137473 16 1 0 4.495575 -3.335941 1.313920 17 1 0 0.661620 3.057915 0.980780 18 1 0 1.818870 1.819297 1.486700 19 1 0 3.360000 3.305278 0.414963 20 1 0 0.236416 1.884217 -1.127563 21 1 0 5.590180 -1.112491 1.390169 22 1 0 2.137123 3.874978 -0.738730 23 1 0 0.559445 -0.300995 0.994591 24 6 0 -1.349506 0.147631 0.248767 25 6 0 -1.934757 -0.869258 1.065439 26 6 0 -2.212595 0.919754 -0.581722 27 6 0 -3.277689 -1.088243 1.060997 28 1 0 -1.287697 -1.477132 1.680146 29 6 0 -3.560207 0.702498 -0.595765 30 1 0 -1.800859 1.691883 -1.213117 31 6 0 -4.110694 -0.306663 0.229816 32 1 0 -3.731276 -1.855797 1.670008 33 1 0 -4.195466 1.296695 -1.231821 34 1 0 0.533153 -2.466955 -0.867100 35 17 0 -0.619991 -3.987490 -0.360780 36 1 0 1.877284 0.563807 -2.111268 37 8 0 -5.398149 -0.589279 0.283601 38 6 0 -6.338773 0.136127 -0.530916 39 1 0 -7.306722 -0.291565 -0.297310 40 1 0 -6.324427 1.193461 -0.273863 41 1 0 -6.111540 -0.005093 -1.585779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389747 0.000000 3 C 2.404722 1.401805 0.000000 4 C 2.784629 2.428420 1.393465 0.000000 5 C 2.405079 2.790854 2.403375 1.389441 0.000000 6 C 1.391114 2.418038 2.781038 2.414297 1.391130 7 C 2.545287 1.507048 2.495731 3.789028 4.297019 8 O 2.812026 2.432996 3.715244 4.857470 5.042894 9 C 3.534979 3.319193 4.577034 5.675585 5.787988 10 C 3.650823 3.175578 4.135340 5.217030 5.505070 11 C 3.610296 2.592536 3.222852 4.501953 5.144081 12 C 4.050804 2.961967 2.993245 4.088374 4.927720 13 O 3.613885 2.341057 1.355155 2.417007 3.665234 14 H 1.080401 2.132183 3.380280 3.864983 3.387797 15 H 3.865305 3.400911 2.140479 1.080831 2.158506 16 H 3.387440 3.872683 3.381699 2.138983 1.081833 17 H 4.715953 4.226132 5.079161 6.157415 6.488967 18 H 3.214492 3.012528 3.914702 4.766482 4.884007 19 H 3.525503 3.729725 5.068247 5.986064 5.844118 20 H 4.531237 3.461713 4.031952 5.379917 6.110711 21 H 2.147198 3.395113 3.862122 3.394053 2.149841 22 H 4.562641 4.238555 5.440868 6.625229 6.819834 23 H 3.562745 2.668267 2.538424 3.363802 4.105625 24 C 5.399280 4.253042 4.021645 5.023346 6.019517 25 C 6.073588 5.019828 4.480693 5.156602 6.186229 26 C 6.400076 5.188726 5.083736 6.217712 7.251934 27 C 7.422888 6.331249 5.725820 6.358200 7.445644 28 H 5.673601 4.765596 4.109488 4.531330 5.480447 29 C 7.696717 6.469388 6.212465 7.249786 8.357359 30 H 6.299634 5.101804 5.229224 6.492065 7.460325 31 C 8.153796 6.969242 6.493620 7.317763 8.450768 32 H 8.082411 7.056897 6.329632 6.768104 7.833812 33 H 8.494454 7.249459 7.069314 8.172600 9.287526 34 H 4.351846 3.194755 1.964989 2.519765 3.890127 35 Cl 6.069301 5.054171 3.742358 3.729543 5.032380 36 H 3.286096 2.131276 2.715849 4.055268 4.754575 37 O 9.449956 8.261746 7.719252 8.474616 9.634671 38 C 10.414059 9.178943 8.729787 9.600361 10.783647 39 H 11.362647 10.136609 9.616436 10.409631 11.604284 40 H 10.466117 9.274681 8.982681 9.930843 11.046061 41 H 10.319841 9.022669 8.555161 9.480791 10.718893 6 7 8 9 10 6 C 0.000000 7 C 3.818912 0.000000 8 O 4.200872 1.422388 0.000000 9 C 4.869204 2.359774 1.435070 0.000000 10 C 4.840330 2.391258 2.371185 1.525392 0.000000 11 C 4.787005 1.566854 2.355570 2.380473 1.548126 12 C 4.918989 2.579360 3.674078 3.692340 2.479024 13 O 4.134470 2.713816 4.118195 4.945573 4.353785 14 H 2.149957 2.747922 2.439209 2.998306 3.478035 15 H 3.400619 4.635926 5.811131 6.627229 6.052982 16 H 2.148439 5.378715 6.098477 6.812753 6.506374 17 H 5.860660 3.362421 3.287041 2.192248 1.086736 18 H 4.209040 2.770036 2.872397 2.171242 1.089289 19 H 4.744449 3.129935 2.068503 1.090072 2.185140 20 H 5.763539 2.155535 2.705970 2.699498 2.161337 21 H 1.081089 4.690246 4.827263 5.380356 5.483174 22 H 5.920377 3.042440 2.061734 1.091806 2.175212 23 H 4.195151 2.853681 3.956520 4.017858 2.806421 24 C 6.186419 3.793570 4.884345 4.821724 3.548100 25 C 6.594719 4.912088 6.084003 6.028767 4.659998 26 C 7.337338 4.371752 5.298409 5.176041 4.075419 27 C 7.928193 6.134300 7.293998 7.198613 5.826455 28 H 5.993533 4.977996 6.173503 6.166071 4.796562 29 C 8.561043 5.712590 6.654568 6.503778 5.374251 30 H 7.384185 4.020175 4.751505 4.618995 3.756880 31 C 8.830763 6.482384 7.551055 7.414220 6.136428 32 H 8.438336 7.021466 8.214262 8.127083 6.720585 33 H 9.437129 6.341490 7.171412 6.996096 5.996265 34 H 4.634205 3.690316 5.099701 5.855066 5.118429 35 Cl 6.069040 5.614219 7.027643 7.661333 6.726288 36 H 4.454962 1.090142 2.042603 3.164916 3.304320 37 O 10.083495 7.786240 8.852946 8.699148 7.420327 38 C 11.160477 8.516392 9.487357 9.307596 8.138582 39 H 12.048436 9.537853 10.537859 10.355309 9.151868 40 H 11.296326 8.499536 9.341377 9.018124 7.869050 41 H 11.105409 8.299781 9.284538 9.236272 8.183698 11 12 13 14 15 11 C 0.000000 12 C 1.461961 0.000000 13 O 3.062771 2.604565 0.000000 14 H 3.789735 4.520888 4.471259 0.000000 15 H 5.205463 4.565975 2.668993 4.945620 0.000000 16 H 6.188392 5.871025 4.548892 4.285585 2.481604 17 H 2.200599 2.892259 5.141665 4.507344 6.927306 18 H 2.177716 2.627112 4.380493 3.115765 5.620315 19 H 3.311996 4.480430 5.661500 2.740492 7.000149 20 H 1.086845 2.123085 3.604598 4.623902 6.016096 21 H 5.653302 5.856866 5.215368 2.478871 4.296713 22 H 2.879098 4.263006 5.626206 3.998753 7.541333 23 H 2.160905 1.082510 2.523181 4.171021 3.851152 24 C 2.553552 1.380067 3.264682 5.900090 5.261068 25 C 3.816331 2.414792 3.751451 6.711239 5.153726 26 C 3.064818 2.470299 4.161376 6.779763 6.456020 27 C 4.976084 3.666668 4.852715 8.058576 6.217083 28 H 4.079404 2.620401 3.623287 6.394493 4.473877 29 C 4.428333 3.707388 5.177952 8.119989 7.337080 30 H 2.767481 2.730865 4.369847 6.544273 6.856608 31 C 5.232131 4.177532 5.476416 8.696234 7.238666 32 H 5.927373 4.549767 5.515631 8.778396 6.492512 33 H 5.083306 4.586562 5.995553 8.849825 8.278666 34 H 3.848379 3.065427 1.001980 5.287669 2.354634 35 Cl 5.518656 4.406363 2.972414 7.062407 3.013345 36 H 2.168486 3.049615 2.560238 3.565605 4.764928 37 O 6.542255 5.493048 6.661512 10.009994 8.298147 38 C 7.257793 6.413478 7.603651 10.902267 9.466645 39 H 8.286473 7.374854 8.486339 11.884812 10.200539 40 H 7.143733 6.427704 7.925593 10.856589 9.906419 41 H 7.159080 6.420423 7.345518 10.817198 9.338850 16 17 18 19 20 16 H 0.000000 17 H 7.462679 0.000000 18 H 5.811288 1.768999 0.000000 19 H 6.797311 2.768139 2.394127 0.000000 20 H 7.165983 2.450199 3.056591 3.762390 0.000000 21 H 2.479456 6.469203 4.777811 5.043949 6.631894 22 H 7.859581 2.408612 3.046252 1.775104 2.779749 23 H 4.980561 3.360492 2.514749 4.602639 3.063174 24 C 6.887292 3.612509 3.790191 5.672548 2.724916 25 C 6.891693 4.708612 4.636324 6.773797 4.135804 26 C 8.167248 3.908229 4.619551 6.143120 2.688083 27 C 8.095662 5.719722 5.883021 7.986195 5.096494 28 H 6.085682 4.985539 4.533720 6.787726 4.637328 29 C 9.211487 5.085008 5.875234 7.462258 4.011685 30 H 8.444525 3.569738 4.517486 5.646959 2.048122 31 C 9.188017 5.887216 6.423332 8.300101 5.053692 32 H 8.366522 6.627001 6.659132 8.859911 6.128351 33 H 10.172330 5.620389 6.620854 7.989453 4.471871 34 H 4.605732 5.827122 5.056223 6.553886 4.369049 35 Cl 5.422006 7.285605 6.563535 8.344254 5.983170 36 H 5.813380 4.154416 3.811173 4.011977 2.324565 37 O 10.319471 7.106960 7.702860 9.585927 6.313311 38 C 11.525701 7.734829 8.570355 10.247166 6.829709 39 H 12.294653 8.737677 9.534928 11.279342 7.894446 40 H 11.836764 7.338608 8.354911 9.935914 6.652114 41 H 11.489721 7.864156 8.698272 10.230914 6.638976 21 22 23 24 25 21 H 0.000000 22 H 6.428893 0.000000 23 H 5.111096 4.788760 0.000000 24 C 7.144925 5.198543 2.098002 0.000000 25 C 7.535866 6.507150 2.559098 1.429523 0.000000 26 C 8.300703 5.260993 3.414556 1.425064 2.447631 27 C 8.874010 7.562591 3.917623 2.430019 1.360677 28 H 6.893638 6.798929 2.294606 2.166222 1.079843 29 C 9.537699 6.522625 4.528549 2.430701 2.805727 30 H 8.322804 4.527543 3.796916 2.173830 3.430625 31 C 9.803200 7.580199 4.732347 2.798375 2.397808 32 H 9.355231 8.548796 4.613446 3.421473 2.136877 33 H 10.413351 6.855097 5.488050 3.407635 3.883241 34 H 5.701172 6.542882 2.856215 3.409637 3.518227 35 Cl 7.063827 8.340439 4.101017 4.242990 3.672340 36 H 5.371744 3.593777 3.482950 4.019346 5.164959 37 O 11.056293 8.817884 6.006791 4.115308 3.561565 38 C 12.146997 9.266229 7.078394 5.049834 4.791087 39 H 13.032712 10.331560 7.971554 5.998292 5.572147 40 H 12.249256 8.888445 7.157518 5.110454 5.031674 41 H 12.124886 9.154938 7.158765 5.105473 5.022078 26 27 28 29 30 26 C 0.000000 27 C 2.804461 0.000000 28 H 3.422943 2.120059 0.000000 29 C 1.365084 2.455897 3.885210 0.000000 30 H 1.079060 3.883520 4.321685 2.110761 0.000000 31 C 2.401140 1.412666 3.382716 1.415283 3.378103 32 H 3.883344 1.079710 2.472765 3.421676 4.962354 33 H 2.120493 3.433257 4.962739 1.077586 2.427069 34 H 4.369252 4.487863 3.283855 5.184076 4.781555 35 Cl 5.163937 4.182157 3.303499 5.540403 5.863122 36 H 4.381018 6.274255 5.343908 5.646440 3.950692 37 O 3.629562 2.312933 4.431076 2.412468 4.514904 38 C 4.200238 3.661080 5.744978 2.836444 4.845456 39 H 5.243883 4.325829 6.445507 3.887623 5.923453 40 H 4.132415 4.033688 6.026514 2.825877 4.646858 41 H 4.131011 4.026084 6.008546 2.826679 4.647642 31 32 33 34 35 31 C 0.000000 32 H 2.148936 0.000000 33 H 2.171250 4.309790 0.000000 34 H 5.237881 4.999578 6.054578 0.000000 35 Cl 5.107083 4.283492 6.439359 1.974367 0.000000 36 H 6.488010 7.183903 6.179712 3.541209 5.478585 37 O 1.319206 2.510908 2.701823 6.326936 5.898631 38 C 2.395645 3.951060 2.536129 7.356115 7.052492 39 H 3.239241 4.370466 3.616047 8.156017 7.640435 40 H 2.721154 4.449837 2.336839 7.795959 7.706517 41 H 2.718587 4.437445 2.343348 7.122444 6.893274 36 37 38 39 40 36 H 0.000000 37 O 7.745768 0.000000 38 C 8.377590 1.440288 0.000000 39 H 9.400428 2.017112 1.083705 0.000000 40 H 8.428557 2.084927 1.088226 1.780662 0.000000 41 H 8.026275 2.084415 1.088262 1.780639 1.789686 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3895109 0.1573170 0.1201768 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1897.9646204281 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1897.8730348351 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53871 LenP2D= 109235. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.89D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000336 -0.000223 0.000527 Rot= 0.999999 0.001014 0.000019 -0.000092 Ang= 0.12 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26107500. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 2946. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2619 603. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 2946. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1250 511. Error on total polarization charges = 0.01959 SCF Done: E(RB3LYP) = -1383.68779188 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.54637043D+02 **** Warning!!: The smallest alpha delta epsilon is 0.95575065D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41710 -19.20881 -19.14857 -19.14178 -10.29535 Alpha occ. eigenvalues -- -10.25660 -10.24751 -10.24227 -10.23731 -10.22782 Alpha occ. eigenvalues -- -10.22688 -10.22176 -10.22104 -10.21356 -10.21138 Alpha occ. eigenvalues -- -10.20522 -10.19537 -10.18260 -10.17881 -10.17840 Alpha occ. eigenvalues -- -10.17331 -10.17169 -9.34986 -7.10618 -7.10548 Alpha occ. eigenvalues -- -7.10543 -1.12146 -1.05811 -1.05317 -0.90608 Alpha occ. eigenvalues -- -0.86234 -0.85153 -0.80394 -0.79785 -0.78599 Alpha occ. eigenvalues -- -0.75511 -0.74453 -0.73119 -0.70908 -0.69087 Alpha occ. eigenvalues -- -0.65809 -0.63807 -0.62936 -0.61259 -0.60633 Alpha occ. eigenvalues -- -0.57855 -0.57131 -0.54696 -0.54566 -0.52857 Alpha occ. eigenvalues -- -0.51465 -0.50468 -0.49812 -0.48679 -0.47920 Alpha occ. eigenvalues -- -0.47800 -0.46754 -0.45259 -0.44609 -0.44337 Alpha occ. eigenvalues -- -0.43399 -0.43197 -0.42802 -0.42071 -0.41524 Alpha occ. eigenvalues -- -0.40237 -0.39572 -0.38845 -0.37756 -0.37361 Alpha occ. eigenvalues -- -0.36872 -0.36201 -0.35783 -0.34686 -0.34238 Alpha occ. eigenvalues -- -0.34048 -0.30275 -0.28379 -0.27534 -0.25951 Alpha occ. eigenvalues -- -0.25558 -0.25006 -0.24915 -0.23160 Alpha virt. eigenvalues -- -0.13603 -0.04369 -0.01941 -0.00755 -0.00384 Alpha virt. eigenvalues -- 0.03284 0.04148 0.04558 0.05007 0.05592 Alpha virt. eigenvalues -- 0.06576 0.07350 0.07620 0.08435 0.08545 Alpha virt. eigenvalues -- 0.09253 0.09603 0.09852 0.10476 0.10988 Alpha virt. eigenvalues -- 0.11245 0.11579 0.12179 0.12394 0.13029 Alpha virt. eigenvalues -- 0.13323 0.14240 0.14337 0.15047 0.15781 Alpha virt. eigenvalues -- 0.16648 0.16867 0.17304 0.17858 0.18413 Alpha virt. eigenvalues -- 0.18797 0.19579 0.19912 0.20170 0.20375 Alpha virt. eigenvalues -- 0.21059 0.21309 0.21414 0.21979 0.22762 Alpha virt. eigenvalues -- 0.22829 0.23287 0.23673 0.24438 0.24728 Alpha virt. eigenvalues -- 0.25012 0.25711 0.26250 0.26952 0.27260 Alpha virt. eigenvalues -- 0.27700 0.28012 0.28415 0.29198 0.29423 Alpha virt. eigenvalues -- 0.30251 0.30515 0.31079 0.31923 0.32484 Alpha virt. eigenvalues -- 0.32577 0.33352 0.33458 0.33875 0.34062 Alpha virt. eigenvalues -- 0.34796 0.35069 0.35262 0.35370 0.36209 Alpha virt. eigenvalues -- 0.36468 0.36862 0.37268 0.37811 0.38132 Alpha virt. eigenvalues -- 0.38524 0.38924 0.39359 0.39524 0.39991 Alpha virt. eigenvalues -- 0.40216 0.40429 0.40691 0.41121 0.41539 Alpha virt. eigenvalues -- 0.42178 0.42441 0.42949 0.43025 0.43441 Alpha virt. eigenvalues -- 0.44057 0.44353 0.44909 0.45004 0.45328 Alpha virt. eigenvalues -- 0.45576 0.46093 0.46337 0.46693 0.47295 Alpha virt. eigenvalues -- 0.47540 0.47872 0.47950 0.48328 0.48932 Alpha virt. eigenvalues -- 0.49284 0.49335 0.50313 0.50386 0.51163 Alpha virt. eigenvalues -- 0.51756 0.51924 0.52697 0.53563 0.54068 Alpha virt. eigenvalues -- 0.54236 0.55224 0.55740 0.57244 0.58069 Alpha virt. eigenvalues -- 0.58362 0.58538 0.59525 0.59876 0.60354 Alpha virt. eigenvalues -- 0.60695 0.61366 0.61827 0.61835 0.62527 Alpha virt. eigenvalues -- 0.63334 0.64188 0.64610 0.65048 0.66002 Alpha virt. eigenvalues -- 0.66400 0.67134 0.67322 0.67599 0.67905 Alpha virt. eigenvalues -- 0.68198 0.68975 0.69393 0.70999 0.71305 Alpha virt. eigenvalues -- 0.71876 0.72250 0.73116 0.73501 0.74089 Alpha virt. eigenvalues -- 0.74598 0.75213 0.75699 0.76436 0.77173 Alpha virt. eigenvalues -- 0.77419 0.78175 0.78938 0.79174 0.79635 Alpha virt. eigenvalues -- 0.80134 0.81244 0.81506 0.82172 0.83068 Alpha virt. eigenvalues -- 0.83483 0.84472 0.85010 0.86089 0.86562 Alpha virt. eigenvalues -- 0.87207 0.87590 0.88284 0.89071 0.89723 Alpha virt. eigenvalues -- 0.90577 0.91011 0.91792 0.92097 0.92726 Alpha virt. eigenvalues -- 0.92871 0.93783 0.94810 0.94986 0.95367 Alpha virt. eigenvalues -- 0.95619 0.96062 0.96646 0.97308 0.97703 Alpha virt. eigenvalues -- 0.98080 0.99348 0.99440 0.99723 1.00261 Alpha virt. eigenvalues -- 1.00747 1.01327 1.01852 1.02714 1.03211 Alpha virt. eigenvalues -- 1.04234 1.04533 1.04975 1.05389 1.06388 Alpha virt. eigenvalues -- 1.06903 1.07799 1.08001 1.08433 1.08903 Alpha virt. eigenvalues -- 1.09521 1.10728 1.10983 1.11749 1.12893 Alpha virt. eigenvalues -- 1.13135 1.14375 1.15466 1.15741 1.16794 Alpha virt. eigenvalues -- 1.16967 1.17436 1.18011 1.18584 1.19110 Alpha virt. eigenvalues -- 1.19296 1.20136 1.20750 1.21447 1.21889 Alpha virt. eigenvalues -- 1.22244 1.23503 1.23770 1.24848 1.25338 Alpha virt. eigenvalues -- 1.25622 1.26920 1.27341 1.27786 1.29076 Alpha virt. eigenvalues -- 1.29665 1.30180 1.30433 1.31252 1.31748 Alpha virt. eigenvalues -- 1.32180 1.33009 1.33278 1.34052 1.34473 Alpha virt. eigenvalues -- 1.35062 1.35271 1.35452 1.36331 1.36759 Alpha virt. eigenvalues -- 1.37938 1.38275 1.38836 1.39116 1.39493 Alpha virt. eigenvalues -- 1.39973 1.40311 1.41508 1.42145 1.43127 Alpha virt. eigenvalues -- 1.43649 1.44005 1.44592 1.45073 1.45276 Alpha virt. eigenvalues -- 1.45770 1.47368 1.47467 1.48057 1.49209 Alpha virt. eigenvalues -- 1.49498 1.50317 1.50619 1.51419 1.52277 Alpha virt. eigenvalues -- 1.52440 1.52682 1.53158 1.54316 1.55092 Alpha virt. eigenvalues -- 1.55479 1.56514 1.57187 1.57521 1.58480 Alpha virt. eigenvalues -- 1.59163 1.59754 1.60014 1.61679 1.62548 Alpha virt. eigenvalues -- 1.63427 1.63864 1.64310 1.65164 1.65577 Alpha virt. eigenvalues -- 1.66419 1.67209 1.67748 1.67916 1.69551 Alpha virt. eigenvalues -- 1.70564 1.72254 1.72807 1.73377 1.74199 Alpha virt. eigenvalues -- 1.74734 1.76158 1.77368 1.78127 1.79212 Alpha virt. eigenvalues -- 1.80060 1.81183 1.81325 1.82644 1.83398 Alpha virt. eigenvalues -- 1.84074 1.84338 1.85273 1.85814 1.86712 Alpha virt. eigenvalues -- 1.87280 1.87745 1.88592 1.89958 1.90191 Alpha virt. eigenvalues -- 1.90797 1.91409 1.93273 1.93521 1.94300 Alpha virt. eigenvalues -- 1.95612 1.96912 1.97561 1.98523 1.99474 Alpha virt. eigenvalues -- 2.00310 2.00327 2.01416 2.03160 2.03389 Alpha virt. eigenvalues -- 2.04103 2.05198 2.06388 2.07407 2.08982 Alpha virt. eigenvalues -- 2.09910 2.10824 2.11273 2.11802 2.13142 Alpha virt. eigenvalues -- 2.14212 2.15049 2.15856 2.16460 2.16890 Alpha virt. eigenvalues -- 2.17311 2.18242 2.18440 2.19230 2.19767 Alpha virt. eigenvalues -- 2.21576 2.22080 2.22621 2.23470 2.24106 Alpha virt. eigenvalues -- 2.25129 2.26184 2.26970 2.28035 2.28518 Alpha virt. eigenvalues -- 2.29109 2.30915 2.31839 2.32052 2.33173 Alpha virt. eigenvalues -- 2.33892 2.34615 2.35570 2.36826 2.37232 Alpha virt. eigenvalues -- 2.37626 2.38548 2.40477 2.42332 2.42642 Alpha virt. eigenvalues -- 2.43575 2.45529 2.46639 2.48146 2.49337 Alpha virt. eigenvalues -- 2.50095 2.50449 2.52423 2.53744 2.54370 Alpha virt. eigenvalues -- 2.55272 2.56423 2.58201 2.58354 2.60478 Alpha virt. eigenvalues -- 2.61837 2.62508 2.62779 2.63872 2.64029 Alpha virt. eigenvalues -- 2.66183 2.66263 2.67078 2.67544 2.68391 Alpha virt. eigenvalues -- 2.69243 2.70510 2.70606 2.71356 2.72086 Alpha virt. eigenvalues -- 2.72353 2.73305 2.73518 2.74158 2.75626 Alpha virt. eigenvalues -- 2.75935 2.76364 2.76509 2.76915 2.77895 Alpha virt. eigenvalues -- 2.78614 2.78700 2.79960 2.80161 2.81249 Alpha virt. eigenvalues -- 2.82226 2.82717 2.83743 2.84055 2.84576 Alpha virt. eigenvalues -- 2.85245 2.85451 2.86163 2.86446 2.87192 Alpha virt. eigenvalues -- 2.87841 2.88982 2.89271 2.89396 2.90964 Alpha virt. eigenvalues -- 2.91565 2.92085 2.92810 2.93174 2.93442 Alpha virt. eigenvalues -- 2.95225 2.95651 2.95908 2.96334 2.97426 Alpha virt. eigenvalues -- 2.98073 2.98139 2.98649 2.99480 3.00301 Alpha virt. eigenvalues -- 3.01039 3.01126 3.01607 3.02416 3.02990 Alpha virt. eigenvalues -- 3.03115 3.03581 3.04332 3.04777 3.05216 Alpha virt. eigenvalues -- 3.05841 3.06189 3.06822 3.07090 3.07495 Alpha virt. eigenvalues -- 3.08586 3.09572 3.10091 3.10313 3.11107 Alpha virt. eigenvalues -- 3.12143 3.12596 3.13321 3.13446 3.13813 Alpha virt. eigenvalues -- 3.15145 3.15308 3.15955 3.16286 3.16555 Alpha virt. eigenvalues -- 3.17521 3.17664 3.18802 3.19591 3.20207 Alpha virt. eigenvalues -- 3.20399 3.21343 3.21943 3.22849 3.23217 Alpha virt. eigenvalues -- 3.23729 3.24706 3.24874 3.25479 3.26452 Alpha virt. eigenvalues -- 3.26858 3.27392 3.27665 3.28324 3.28512 Alpha virt. eigenvalues -- 3.29136 3.29363 3.30698 3.31046 3.31429 Alpha virt. eigenvalues -- 3.32543 3.33836 3.34372 3.35001 3.35290 Alpha virt. eigenvalues -- 3.35768 3.36900 3.37123 3.37816 3.38221 Alpha virt. eigenvalues -- 3.38571 3.38936 3.40140 3.41171 3.41608 Alpha virt. eigenvalues -- 3.42467 3.42941 3.43729 3.44713 3.44964 Alpha virt. eigenvalues -- 3.45077 3.45555 3.45824 3.46078 3.47402 Alpha virt. eigenvalues -- 3.48374 3.48956 3.49493 3.50135 3.50864 Alpha virt. eigenvalues -- 3.51078 3.51260 3.52294 3.52410 3.53121 Alpha virt. eigenvalues -- 3.53792 3.54676 3.55119 3.56298 3.56803 Alpha virt. eigenvalues -- 3.57467 3.58603 3.59420 3.59603 3.60302 Alpha virt. eigenvalues -- 3.61467 3.62030 3.63351 3.63563 3.64347 Alpha virt. eigenvalues -- 3.64799 3.66496 3.67467 3.67579 3.67706 Alpha virt. eigenvalues -- 3.68515 3.69249 3.70701 3.71234 3.72117 Alpha virt. eigenvalues -- 3.72184 3.73071 3.73534 3.74291 3.75516 Alpha virt. eigenvalues -- 3.76338 3.76923 3.77293 3.77703 3.78302 Alpha virt. eigenvalues -- 3.79587 3.79821 3.80173 3.80898 3.81574 Alpha virt. eigenvalues -- 3.82000 3.82363 3.83034 3.84269 3.85159 Alpha virt. eigenvalues -- 3.85486 3.86133 3.86365 3.86726 3.86973 Alpha virt. eigenvalues -- 3.88027 3.88625 3.88859 3.90140 3.90300 Alpha virt. eigenvalues -- 3.91194 3.91537 3.91883 3.92797 3.94299 Alpha virt. eigenvalues -- 3.95296 3.96058 3.96956 3.97552 3.97840 Alpha virt. eigenvalues -- 3.98499 3.99228 3.99335 4.00665 4.01783 Alpha virt. eigenvalues -- 4.02685 4.03121 4.04741 4.05143 4.05517 Alpha virt. eigenvalues -- 4.06352 4.07736 4.08143 4.09089 4.09257 Alpha virt. eigenvalues -- 4.09469 4.10286 4.10922 4.11804 4.11993 Alpha virt. eigenvalues -- 4.13047 4.13562 4.14318 4.15181 4.15734 Alpha virt. eigenvalues -- 4.16277 4.18456 4.18841 4.19158 4.19627 Alpha virt. eigenvalues -- 4.20635 4.20919 4.21259 4.22042 4.22782 Alpha virt. eigenvalues -- 4.23015 4.23851 4.24363 4.24618 4.25458 Alpha virt. eigenvalues -- 4.25935 4.26970 4.27929 4.28585 4.28724 Alpha virt. eigenvalues -- 4.28998 4.29950 4.30248 4.31754 4.32831 Alpha virt. eigenvalues -- 4.33775 4.34157 4.34960 4.35800 4.37180 Alpha virt. eigenvalues -- 4.37900 4.38407 4.38747 4.40200 4.42429 Alpha virt. eigenvalues -- 4.43831 4.44081 4.45326 4.45565 4.47332 Alpha virt. eigenvalues -- 4.47851 4.48379 4.49104 4.50413 4.51896 Alpha virt. eigenvalues -- 4.52361 4.52796 4.53168 4.53763 4.54961 Alpha virt. eigenvalues -- 4.56553 4.58410 4.59605 4.60412 4.60983 Alpha virt. eigenvalues -- 4.61232 4.63595 4.65238 4.65836 4.66676 Alpha virt. eigenvalues -- 4.67883 4.68692 4.69223 4.69857 4.70449 Alpha virt. eigenvalues -- 4.70824 4.71343 4.72619 4.72647 4.73925 Alpha virt. eigenvalues -- 4.74546 4.75608 4.76727 4.77505 4.80145 Alpha virt. eigenvalues -- 4.81179 4.81434 4.82321 4.83379 4.84414 Alpha virt. eigenvalues -- 4.87348 4.88975 4.89832 4.90542 4.90656 Alpha virt. eigenvalues -- 4.92095 4.93519 4.94229 4.95784 4.96176 Alpha virt. eigenvalues -- 4.96375 4.96989 4.99354 4.99920 5.00244 Alpha virt. eigenvalues -- 5.02175 5.02488 5.04156 5.04671 5.06415 Alpha virt. eigenvalues -- 5.08005 5.09209 5.11161 5.11851 5.13536 Alpha virt. eigenvalues -- 5.14246 5.14748 5.16390 5.17532 5.18400 Alpha virt. eigenvalues -- 5.18833 5.18992 5.21410 5.23356 5.24857 Alpha virt. eigenvalues -- 5.25426 5.26031 5.26729 5.28771 5.29500 Alpha virt. eigenvalues -- 5.30364 5.30826 5.31754 5.32258 5.34389 Alpha virt. eigenvalues -- 5.35476 5.36382 5.37286 5.39302 5.40281 Alpha virt. eigenvalues -- 5.42189 5.42706 5.43890 5.45497 5.48189 Alpha virt. eigenvalues -- 5.50656 5.51904 5.52385 5.53779 5.54653 Alpha virt. eigenvalues -- 5.54790 5.55601 5.57268 5.58804 5.60262 Alpha virt. eigenvalues -- 5.62000 5.64037 5.64737 5.66007 5.68588 Alpha virt. eigenvalues -- 5.69622 5.71222 5.73265 5.75134 5.76635 Alpha virt. eigenvalues -- 5.79662 5.81651 5.84475 5.87613 5.89347 Alpha virt. eigenvalues -- 5.93071 5.95550 5.99800 6.01087 6.05891 Alpha virt. eigenvalues -- 6.07257 6.09577 6.09816 6.19437 6.20657 Alpha virt. eigenvalues -- 6.25447 6.31696 6.32968 6.42102 6.43357 Alpha virt. eigenvalues -- 6.49560 6.58318 6.66405 6.68138 6.78634 Alpha virt. eigenvalues -- 6.81459 6.84320 6.85831 6.90561 6.90762 Alpha virt. eigenvalues -- 6.91889 6.92659 7.15746 7.17469 7.25472 Alpha virt. eigenvalues -- 7.28409 7.41111 7.47039 7.48605 7.57351 Alpha virt. eigenvalues -- 8.13093 8.13454 8.16973 8.19794 8.27303 Alpha virt. eigenvalues -- 10.78372 10.82124 10.96716 22.67126 22.79883 Alpha virt. eigenvalues -- 23.02161 23.06215 23.11768 23.14030 23.14696 Alpha virt. eigenvalues -- 23.20108 23.22309 23.25803 23.27796 23.32798 Alpha virt. eigenvalues -- 23.35707 23.41045 23.48194 23.55482 24.02404 Alpha virt. eigenvalues -- 24.05883 24.81666 44.24146 44.31241 44.41849 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343474 0.009061 0.269195 -0.279381 0.147350 0.297323 2 C 0.009061 6.454956 -0.467430 0.348965 -0.299355 0.158958 3 C 0.269195 -0.467430 5.933867 -0.031271 0.310265 -0.287924 4 C -0.279381 0.348965 -0.031271 5.502505 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30 1 C -0.000155 -0.000063 0.000049 -0.000082 0.000015 0.000011 2 C 0.000900 0.000203 -0.000903 -0.000496 -0.000197 -0.000184 3 C -0.001665 0.001247 0.000390 0.000412 -0.000011 0.000105 4 C 0.000111 0.000339 -0.000353 0.001631 -0.000055 0.000011 5 C -0.000048 -0.000035 0.000076 -0.000191 0.000005 -0.000001 6 C 0.000058 0.000010 -0.000020 0.000037 -0.000002 0.000001 7 C -0.000381 -0.003296 0.000085 0.000181 -0.000361 -0.001231 8 O 0.000058 -0.000080 -0.000000 0.000002 -0.000007 -0.000148 9 C 0.000031 -0.000360 -0.000004 0.000014 -0.000072 -0.000070 10 C 0.001828 -0.001397 -0.000008 0.000165 0.000418 0.000191 11 C 0.017717 -0.020712 -0.004489 0.001878 -0.002224 0.001077 12 C -0.044176 -0.099015 -0.021371 -0.016206 0.018020 -0.005572 13 O 0.007093 -0.003037 0.000298 -0.000222 -0.000143 -0.000034 14 H -0.000002 0.000004 0.000000 0.000001 0.000000 0.000001 15 H 0.000475 0.000032 -0.000210 0.000114 -0.000008 0.000001 16 H -0.000002 -0.000000 0.000000 -0.000002 0.000000 -0.000000 17 H 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0.004727 -0.000005 0.431576 -0.002785 34 H -0.002179 -0.000462 0.001849 -0.001745 0.000255 0.000005 35 Cl -0.047495 -0.000488 0.025637 0.026583 0.001154 -0.000007 36 H -0.000125 0.001261 -0.000016 -0.000004 0.000050 0.000366 37 O 0.001229 0.013449 -0.049118 -0.000141 -0.081605 -0.000060 38 C -0.000184 -0.005653 0.001610 0.000026 -0.007743 -0.000060 39 H 0.000114 0.000503 -0.001108 0.000000 -0.000886 0.000002 40 H -0.000322 -0.002373 0.002406 -0.000002 0.004155 -0.000025 41 H -0.000138 -0.001563 0.001578 -0.000002 0.003784 -0.000005 31 32 33 34 35 36 1 C -0.000005 0.000000 0.000000 0.001335 -0.000546 0.002878 2 C 0.000085 -0.000004 0.000000 0.008184 0.001149 -0.066872 3 C 0.000032 -0.000000 -0.000001 -0.027397 -0.006070 0.001030 4 C 0.000039 -0.000004 -0.000000 -0.014573 -0.006367 0.000570 5 C -0.000004 0.000001 0.000000 0.004604 -0.006140 -0.000447 6 C 0.000001 -0.000000 -0.000000 -0.000973 0.000654 0.000479 7 C -0.000002 -0.000001 0.000003 -0.004880 0.000937 0.381839 8 O -0.000000 -0.000000 0.000000 -0.000002 -0.000000 -0.023299 9 C -0.000002 0.000000 0.000001 -0.000012 0.000002 0.002784 10 C 0.000093 -0.000002 -0.000009 -0.000010 0.000003 0.008338 11 C 0.000439 0.000001 0.000111 -0.000771 0.000525 0.001087 12 C -0.005508 -0.000520 -0.000564 0.004315 -0.014279 -0.002699 13 O 0.000117 -0.000003 -0.000000 0.319406 -0.053391 0.008266 14 H -0.000000 0.000000 0.000000 0.000040 -0.000002 0.000873 15 H 0.000016 -0.000004 -0.000000 -0.000532 0.041560 0.000083 16 H -0.000000 0.000000 0.000000 -0.000003 -0.000188 0.000000 17 H -0.000008 0.000000 0.000002 -0.000001 0.000000 -0.000412 18 H 0.000010 -0.000000 -0.000000 0.000005 -0.000001 0.000162 19 H -0.000000 0.000000 0.000000 -0.000001 0.000000 -0.001270 20 H -0.000050 -0.000000 0.000040 -0.000111 0.000003 -0.009855 21 H 0.000000 -0.000000 -0.000000 -0.000008 0.000002 0.000014 22 H 0.000001 -0.000000 -0.000000 0.000001 -0.000000 0.001328 23 H 0.000181 -0.000056 0.000004 -0.000346 -0.000595 0.000557 24 C -0.176390 0.016148 0.008213 0.001353 0.020587 0.000599 25 C 0.169302 -0.039026 -0.001010 -0.002179 -0.047495 -0.000125 26 C 0.161345 -0.007115 -0.023674 -0.000462 -0.000488 0.001261 27 C 0.139019 0.447996 0.004727 0.001849 0.025637 -0.000016 28 H 0.023987 -0.008432 -0.000005 -0.001745 0.026583 -0.000004 29 C 0.163210 0.017321 0.431576 0.000255 0.001154 0.000050 30 H 0.001879 0.000046 -0.002785 0.000005 -0.000007 0.000366 31 C 4.989150 -0.075879 -0.038542 -0.000527 -0.004702 0.000008 32 H -0.075879 0.485089 0.000007 0.000041 0.000992 0.000000 33 H -0.038542 0.000007 0.469199 0.000002 0.000009 -0.000002 34 H -0.000527 0.000041 0.000002 0.393745 0.087824 0.000191 35 Cl -0.004702 0.000992 0.000009 0.087824 17.756300 0.000021 36 H 0.000008 0.000000 -0.000002 0.000191 0.000021 0.573255 37 O 0.405699 0.010487 -0.007639 0.000000 0.000002 0.000000 38 C -0.054528 -0.000461 0.003432 -0.000000 -0.000005 0.000000 39 H 0.003111 -0.000213 -0.000494 -0.000000 0.000000 0.000000 40 H -0.007882 0.000155 0.001327 0.000000 0.000000 0.000000 41 H -0.007666 0.000127 0.001109 -0.000000 -0.000000 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 0.000000 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 8 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 9 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 C -0.000000 0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000001 -0.000000 -0.000000 0.000001 12 C 0.000058 0.000065 -0.000001 0.000006 -0.000003 13 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 0.000000 0.000000 17 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 -0.000000 0.000000 0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.002054 0.000629 -0.000078 0.000335 0.000193 25 C 0.001229 -0.000184 0.000114 -0.000322 -0.000138 26 C 0.013449 -0.005653 0.000503 -0.002373 -0.001563 27 C -0.049118 0.001610 -0.001108 0.002406 0.001578 28 H -0.000141 0.000026 0.000000 -0.000002 -0.000002 29 C -0.081605 -0.007743 -0.000886 0.004155 0.003784 30 H -0.000060 -0.000060 0.000002 -0.000025 -0.000005 31 C 0.405699 -0.054528 0.003111 -0.007882 -0.007666 32 H 0.010487 -0.000461 -0.000213 0.000155 0.000127 33 H -0.007639 0.003432 -0.000494 0.001327 0.001109 34 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl 0.000002 -0.000005 0.000000 0.000000 -0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.807280 0.229657 -0.027091 -0.036221 -0.035945 38 C 0.229657 4.764347 0.404153 0.409180 0.409791 39 H -0.027091 0.404153 0.516406 -0.018694 -0.018511 40 H -0.036221 0.409180 -0.018694 0.538661 -0.031383 41 H -0.035945 0.409791 -0.018511 -0.031383 0.536735 Mulliken charges: 1 1 C -0.181914 2 C -0.042338 3 C 0.131993 4 C -0.169358 5 C -0.146656 6 C -0.176214 7 C 0.233231 8 O -0.375067 9 C 0.008449 10 C -0.177216 11 C 0.038537 12 C 0.069117 13 O -0.390804 14 H 0.148328 15 H 0.107936 16 H 0.148430 17 H 0.112465 18 H 0.104401 19 H 0.096205 20 H 0.082230 21 H 0.145456 22 H 0.099210 23 H 0.174411 24 C -0.002798 25 C -0.047347 26 C -0.140032 27 C -0.186550 28 H 0.129871 29 C -0.147843 30 H 0.161830 31 C 0.313971 32 H 0.153307 33 H 0.154965 34 H 0.231378 35 Cl -0.823667 36 H 0.118960 37 O -0.227983 38 C -0.154258 39 H 0.142786 40 H 0.140677 41 H 0.141899 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033586 2 C -0.042338 3 C 0.131993 4 C -0.061422 5 C 0.001774 6 C -0.030758 7 C 0.352191 8 O -0.375067 9 C 0.203864 10 C 0.039650 11 C 0.120767 12 C 0.243528 13 O -0.159426 24 C -0.002798 25 C 0.082524 26 C 0.021798 27 C -0.033243 29 C 0.007122 31 C 0.313971 35 Cl -0.823667 37 O -0.227983 38 C 0.271104 Electronic spatial extent (au): = 8856.9817 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.7354 Y= 17.2088 Z= 2.9344 Tot= 19.5208 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.9406 YY= -181.7056 ZZ= -136.8618 XY= -13.7744 XZ= 14.7202 YZ= -9.2667 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 47.5621 YY= -46.2030 ZZ= -1.3591 XY= -13.7744 XZ= 14.7202 YZ= -9.2667 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -371.4819 YYY= 442.2918 ZZZ= 24.8039 XYY= 36.4166 XXY= 93.0326 XXZ= 1.2676 XZZ= -30.1614 YZZ= 65.1064 YYZ= 43.1699 XYZ= 19.3936 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5931.8954 YYYY= -4164.6996 ZZZZ= -581.0056 XXXY= -170.3554 XXXZ= 421.4785 YYYX= -165.4161 YYYZ= -35.7908 ZZZX= -29.6143 ZZZY= 62.6460 XXYY= -1854.4359 XXZZ= -1418.4688 YYZZ= -663.2139 XXYZ= -17.5389 YYXZ= 22.8467 ZZXY= -7.1564 N-N= 1.897873034835D+03 E-N=-7.041118607315D+03 KE= 1.378345872743D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 597.012 32.331 367.862 29.328 -36.176 281.593 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53871 LenP2D= 109235. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001261 0.000009401 -0.000019986 2 6 0.000001515 -0.000003596 -0.000006054 3 6 0.000007010 -0.000000979 0.000009257 4 6 0.000019662 0.000011584 0.000013570 5 6 0.000016718 0.000024902 -0.000000144 6 6 0.000007652 0.000018969 -0.000015482 7 6 -0.000008364 -0.000003062 -0.000013161 8 8 -0.000058415 0.000056117 0.000035279 9 6 0.000048309 -0.000003762 -0.000022252 10 6 0.000006128 -0.000021936 0.000003996 11 6 -0.000004506 -0.000000649 0.000006537 12 6 -0.000010635 -0.000005269 0.000000979 13 8 -0.000000702 -0.000035598 0.000024892 14 1 -0.000005680 0.000006886 -0.000031688 15 1 0.000022984 0.000010449 0.000025361 16 1 0.000024351 0.000030782 0.000004405 17 1 0.000021399 -0.000020221 0.000014596 18 1 0.000003046 -0.000024871 -0.000004380 19 1 -0.000018245 -0.000077808 -0.000038687 20 1 -0.000001624 0.000001184 0.000015840 21 1 0.000008347 0.000030264 -0.000026317 22 1 0.000057539 -0.000053119 0.000064499 23 1 -0.000012978 -0.000010361 -0.000004425 24 6 -0.000011081 -0.000005788 -0.000006425 25 6 -0.000012933 -0.000004427 -0.000015210 26 6 -0.000004655 0.000003814 -0.000000121 27 6 -0.000014614 -0.000009682 -0.000025423 28 1 -0.000015958 -0.000012671 -0.000017904 29 6 -0.000008880 0.000005842 -0.000002066 30 1 -0.000005581 0.000005901 0.000010791 31 6 -0.000008820 0.000001619 -0.000014120 32 1 -0.000013115 -0.000010632 -0.000034386 33 1 -0.000002399 0.000012889 0.000005376 34 1 0.000017164 0.000001366 0.000026810 35 17 0.000023882 -0.000008963 0.000070522 36 1 -0.000020696 -0.000011877 0.000001029 37 8 -0.000014795 0.000010990 -0.000023567 38 6 -0.000004938 0.000023112 -0.000006681 39 1 -0.000009817 0.000021679 -0.000009115 40 1 -0.000003128 0.000005739 0.000004120 41 1 -0.000011886 0.000031783 -0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077808 RMS 0.000021655 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 40 Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09989 NET REACTION COORDINATE UP TO THIS POINT = 7.79305 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.042306 -0.146313 0.250894 2 6 0 2.828579 -0.293192 -0.410010 3 6 0 2.226049 -1.558273 -0.449277 4 6 0 2.825375 -2.649735 0.176317 5 6 0 4.037761 -2.479729 0.833365 6 6 0 4.650806 -1.231581 0.873004 7 6 0 2.124959 0.851117 -1.093141 8 8 0 2.932277 2.020180 -1.157843 9 6 0 2.513227 2.997775 -0.194147 10 6 0 1.408991 2.344245 0.631301 11 6 0 0.815041 1.339305 -0.385459 12 6 0 0.015986 0.321151 0.294380 13 8 0 1.035459 -1.635222 -1.092002 14 1 0 4.511467 0.826749 0.268527 15 1 0 2.333964 -3.611870 0.144568 16 1 0 4.503474 -3.328738 1.315711 17 1 0 0.666231 3.053970 0.985663 18 1 0 1.820534 1.811158 1.487423 19 1 0 3.367265 3.289570 0.417306 20 1 0 0.234584 1.885441 -1.124404 21 1 0 5.595073 -1.103487 1.383600 22 1 0 2.144466 3.875699 -0.728089 23 1 0 0.556056 -0.303735 0.994100 24 6 0 -1.352186 0.146493 0.247336 25 6 0 -1.938445 -0.872091 1.061213 26 6 0 -2.214441 0.921041 -0.581819 27 6 0 -3.281449 -1.090646 1.055085 28 1 0 -1.292098 -1.481833 1.674795 29 6 0 -3.562188 0.704764 -0.596917 30 1 0 -1.801993 1.694527 -1.211074 31 6 0 -4.113658 -0.306189 0.225825 32 1 0 -3.735753 -1.859643 1.661738 33 1 0 -4.196806 1.301112 -1.231601 34 1 0 0.535132 -2.471292 -0.858383 35 17 0 -0.613929 -3.991212 -0.340580 36 1 0 1.870839 0.560055 -2.112456 37 8 0 -5.401375 -0.587779 0.278691 38 6 0 -6.341400 0.141703 -0.532878 39 1 0 -7.309835 -0.285403 -0.300214 40 1 0 -6.325393 1.198130 -0.272203 41 1 0 -6.114953 0.003781 -1.588343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389785 0.000000 3 C 2.404716 1.401790 0.000000 4 C 2.784530 2.428392 1.393503 0.000000 5 C 2.405020 2.790887 2.403446 1.389423 0.000000 6 C 1.391078 2.418100 2.781115 2.414277 1.391139 7 C 2.545097 1.507047 2.495985 3.789205 4.297066 8 O 2.812543 2.433454 3.715663 4.857934 5.043430 9 C 3.524405 3.313081 4.572213 5.668249 5.777805 10 C 3.644440 3.171061 4.130966 5.210853 5.497453 11 C 3.609328 2.592293 3.223504 4.502164 5.143587 12 C 4.053599 2.963825 2.994935 4.090570 4.930528 13 O 3.614049 2.341247 1.355183 2.416955 3.665249 14 H 1.080404 2.132321 3.380341 3.864887 3.387659 15 H 3.865207 3.400857 2.140458 1.080831 2.158497 16 H 3.387379 3.872715 3.381774 2.138990 1.081832 17 H 4.709521 4.222220 5.075911 6.152170 6.481685 18 H 3.208889 3.007439 3.907468 4.756918 4.873972 19 H 3.505520 3.716291 5.055188 5.968842 5.823013 20 H 4.529704 3.462024 4.034959 5.382555 6.111606 21 H 2.147158 3.395159 3.862200 3.394060 2.149888 22 H 4.553766 4.236607 5.441732 6.622906 6.812794 23 H 3.568064 2.671329 2.538913 3.364862 4.108900 24 C 5.402435 4.254906 4.024334 5.027519 6.024285 25 C 6.078878 5.022363 4.482793 5.161108 6.192855 26 C 6.401527 5.189984 5.087486 6.222938 7.256585 27 C 7.428047 6.333630 5.728377 6.363669 7.453157 28 H 5.680403 4.768570 4.110338 4.534646 5.487368 29 C 7.698796 6.470916 6.216657 7.256137 8.363369 30 H 6.299356 5.102443 5.233179 6.496923 7.463704 31 C 8.157569 6.971306 6.497334 7.324263 8.458074 32 H 8.088521 7.059487 6.331689 6.773412 7.842081 33 H 8.495634 7.250713 7.073978 8.179391 9.293381 34 H 4.351585 3.194535 1.964732 2.519456 3.889794 35 Cl 6.067423 5.052824 3.741187 3.727674 5.030005 36 H 3.286282 2.131576 2.716551 4.056153 4.755386 37 O 9.454035 8.263972 7.723302 8.481837 9.642844 38 C 10.417227 9.181108 8.734877 9.608582 10.791919 39 H 11.366362 10.139011 9.621616 10.418235 11.613269 40 H 10.467586 9.275680 8.986449 9.936991 11.051873 41 H 10.323529 9.025710 8.562114 9.491293 10.728938 6 7 8 9 10 6 C 0.000000 7 C 3.818803 0.000000 8 O 4.201384 1.422201 0.000000 9 C 4.857520 2.359466 1.435272 0.000000 10 C 4.832630 2.390762 2.372015 1.525714 0.000000 11 C 4.786050 1.566852 2.354327 2.381377 1.548057 12 C 4.922127 2.579505 3.674290 3.693127 2.479292 13 O 4.134599 2.714571 4.118764 4.945160 4.352638 14 H 2.149774 2.747754 2.439805 2.986701 3.472716 15 H 3.400610 4.636147 5.811561 6.620746 6.047131 16 H 2.148433 5.378762 6.099020 6.801876 6.498229 17 H 5.852818 3.361826 3.286078 2.192375 1.086727 18 H 4.200739 2.770137 2.876994 2.171535 1.089263 19 H 4.721858 3.125832 2.069217 1.090138 2.185010 20 H 5.762680 2.155069 2.701263 2.700904 2.161535 21 H 1.081091 4.690033 4.827702 5.367253 5.475043 22 H 5.910122 3.046595 2.061137 1.091709 2.175825 23 H 4.200302 2.855121 3.959529 4.017763 2.805516 24 C 6.190837 3.792613 4.882813 4.823499 3.549880 25 C 6.601733 4.911409 6.083862 6.030686 4.662078 26 C 7.340430 4.369981 5.294206 5.178220 4.077552 27 C 7.935596 6.133072 7.292783 7.200975 5.829091 28 H 6.001967 4.977992 6.175215 6.167684 4.798295 29 C 8.565242 5.710631 6.650041 6.506212 5.376713 30 H 7.385398 4.018234 4.745756 4.621009 3.758577 31 C 8.836912 6.480692 7.547962 7.416749 6.139125 32 H 8.446948 7.020365 8.213750 8.129488 6.723308 33 H 9.440557 6.339273 7.165635 6.998537 5.998624 34 H 4.633935 3.690673 5.099931 5.853611 5.115876 35 Cl 6.066777 5.613912 7.027114 7.658100 6.721218 36 H 4.455462 1.090090 2.042033 3.167814 3.305274 37 O 10.090294 7.784475 8.849567 8.701764 7.423085 38 C 11.166512 8.514482 9.482634 9.310011 8.140950 39 H 12.055232 9.536024 10.533380 10.357754 9.154272 40 H 11.300086 8.497224 9.336198 9.020312 7.870870 41 H 11.112422 8.298154 9.279201 9.238684 8.186228 11 12 13 14 15 11 C 0.000000 12 C 1.461954 0.000000 13 O 3.065225 2.605528 0.000000 14 H 3.788664 4.523898 4.471574 0.000000 15 H 5.205977 4.567726 2.668775 4.945526 0.000000 16 H 6.187822 5.873870 4.548869 4.285408 2.481635 17 H 2.200499 2.892921 5.142134 4.501182 6.922586 18 H 2.177464 2.626759 4.375764 3.113823 5.610357 19 H 3.310863 4.478582 5.654106 2.719710 6.983694 20 H 1.086846 2.123143 3.610750 4.620911 6.019810 21 H 5.652036 5.860222 5.215499 2.478588 4.296745 22 H 2.884104 4.267398 5.633168 3.986481 7.540632 23 H 2.160981 1.082481 2.520815 4.177287 3.850509 24 C 2.553450 1.380078 3.266372 5.903019 5.265317 25 C 3.816388 2.414883 3.750041 6.716828 5.157529 26 C 3.064517 2.470304 4.166127 6.780105 6.462423 27 C 4.976049 3.666731 4.852034 8.063784 6.222417 28 H 4.079645 2.620568 3.618869 6.402227 4.475152 29 C 4.428035 3.707412 5.182568 8.120825 7.344913 30 H 2.767073 2.730861 4.376362 6.542327 6.863072 31 C 5.231959 4.177584 5.478722 8.699319 7.246099 32 H 5.927395 4.549843 5.513430 8.784895 6.497197 33 H 5.082915 4.586562 6.001511 8.849261 8.287472 34 H 3.850021 3.065308 1.001957 5.287555 2.354278 35 Cl 5.518912 4.404139 2.972508 7.060697 3.011535 36 H 2.168976 3.048018 2.560943 3.565546 4.765879 37 O 6.542062 5.493105 6.663990 10.013263 8.306539 38 C 7.257454 6.413495 7.608425 10.903956 9.476824 39 H 8.286167 7.374897 8.490752 11.887116 10.211076 40 H 7.142728 6.426756 7.929823 10.856696 9.914346 41 H 7.159286 6.421354 7.352624 10.818783 9.352012 16 17 18 19 20 16 H 0.000000 17 H 7.454685 0.000000 18 H 5.800533 1.768830 0.000000 19 H 6.774961 2.770221 2.392328 0.000000 20 H 7.166955 2.450340 3.056533 3.763262 0.000000 21 H 2.479503 6.460363 4.770019 5.019542 6.630129 22 H 7.851493 2.407771 3.045612 1.775025 2.786727 23 H 4.983592 3.359523 2.512975 4.598634 3.063315 24 C 6.892562 3.615599 3.791448 5.672834 2.724601 25 C 6.899145 4.712112 4.638038 6.773817 4.135572 26 C 8.172614 3.912117 4.621157 6.145212 2.687413 27 C 8.104444 5.724233 5.885373 7.987394 5.096053 28 H 6.093329 4.988333 4.535127 6.786548 4.637327 29 C 9.218579 5.089485 5.877268 7.465065 4.010950 30 H 8.448476 3.572936 4.518649 5.649515 2.047341 31 C 9.196663 5.891974 6.425684 8.302431 5.053075 32 H 8.376326 6.631601 6.661643 8.860918 6.127953 33 H 10.179350 5.624757 6.622810 7.992998 4.471034 34 H 4.605392 5.826338 5.049202 6.544914 4.375182 35 Cl 5.419408 7.282329 6.552534 8.332712 5.989107 36 H 5.814275 4.155603 3.811419 4.011139 2.325989 37 O 10.329293 7.111820 7.705316 9.588644 6.312648 38 C 11.535707 7.739132 8.572389 10.250371 6.828916 39 H 12.305583 8.741997 9.537025 11.282541 7.893675 40 H 11.843917 7.342287 8.356328 9.939677 6.650710 41 H 11.501748 7.868521 8.700512 10.233841 6.638713 21 22 23 24 25 21 H 0.000000 22 H 6.415466 0.000000 23 H 5.116933 4.791310 0.000000 24 C 7.149682 5.204326 2.098035 0.000000 25 C 7.543962 6.512547 2.559310 1.429548 0.000000 26 C 8.303619 5.267967 3.414565 1.425099 2.447663 27 C 8.882608 7.568676 3.917830 2.430026 1.360685 28 H 6.903699 6.803453 2.294980 2.166263 1.079829 29 C 9.541890 6.529773 4.528614 2.430749 2.805782 30 H 8.323329 4.534901 3.796873 2.173867 3.430661 31 C 9.809973 7.586979 4.732492 2.798412 2.397847 32 H 9.365545 8.554671 4.613698 3.421476 2.136868 33 H 10.416442 6.862489 5.488075 3.407676 3.883298 34 H 5.700910 6.549140 2.851392 3.411362 3.515804 35 Cl 7.061406 8.345490 4.092398 4.243969 3.667190 36 H 5.372121 3.603448 3.482166 4.015912 5.160800 37 O 11.063844 8.824736 6.006952 4.115345 3.561609 38 C 12.153303 9.273120 7.078487 5.049852 4.791129 39 H 13.039982 10.338359 7.971689 5.998327 5.572209 40 H 12.253025 8.894702 7.156358 5.109662 5.030818 41 H 12.131909 9.162412 7.160024 5.106274 5.022999 26 27 28 29 30 26 C 0.000000 27 C 2.804434 0.000000 28 H 3.422985 2.120043 0.000000 29 C 1.365074 2.455896 3.885253 0.000000 30 H 1.079053 3.883485 4.321747 2.110712 0.000000 31 C 2.401126 1.412662 3.382728 1.415292 3.378068 32 H 3.883316 1.079711 2.472723 3.421671 4.962318 33 H 2.120481 3.433266 4.962786 1.077586 2.426999 34 H 4.375451 4.487075 3.276400 5.190736 4.789635 35 Cl 5.172047 4.180529 3.289169 5.550688 5.873405 36 H 4.377519 6.269306 5.340107 5.642304 3.948318 37 O 3.629540 2.312953 4.431094 2.412460 4.514850 38 C 4.200185 3.661094 5.745010 2.836398 4.845351 39 H 5.243839 4.325869 6.445561 3.887585 5.923353 40 H 4.131896 4.033086 6.025534 2.825624 4.646401 41 H 4.131398 4.026690 6.009580 2.826820 4.647858 31 32 33 34 35 31 C 0.000000 32 H 2.148924 0.000000 33 H 2.171272 4.309797 0.000000 34 H 5.241606 4.996557 6.063132 0.000000 35 Cl 5.113542 4.277691 6.452877 1.974492 0.000000 36 H 6.483220 7.178673 6.175871 3.542016 5.479749 37 O 1.319206 2.510927 2.701829 6.331088 5.906479 38 C 2.395636 3.951091 2.536085 7.363450 7.065542 39 H 3.239244 4.370532 3.616001 8.162915 7.653091 40 H 2.720805 4.449307 2.337079 7.802248 7.717174 41 H 2.718910 4.438014 2.342995 7.133195 6.912174 36 37 38 39 40 36 H 0.000000 37 O 7.740814 0.000000 38 C 8.373229 1.440290 0.000000 39 H 9.395946 2.017122 1.083706 0.000000 40 H 8.424482 2.084889 1.088230 1.780668 0.000000 41 H 8.022283 2.084455 1.088259 1.780631 1.789687 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3897822 0.1572255 0.1200891 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1897.9082760151 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1897.8166677101 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53864 LenP2D= 109220. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.89D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000230 -0.000457 0.000429 Rot= 1.000000 0.000959 0.000030 -0.000104 Ang= 0.11 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25966092. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 2906. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 2935 744. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 2906. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-15 for 2935 701. Error on total polarization charges = 0.01959 SCF Done: E(RB3LYP) = -1383.68780973 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.54413158D+02 **** Warning!!: The smallest alpha delta epsilon is 0.95594655D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41711 -19.20882 -19.14854 -19.14185 -10.29535 Alpha occ. eigenvalues -- -10.25655 -10.24754 -10.24227 -10.23733 -10.22783 Alpha occ. eigenvalues -- -10.22687 -10.22172 -10.22103 -10.21353 -10.21137 Alpha occ. eigenvalues -- -10.20519 -10.19533 -10.18262 -10.17882 -10.17845 Alpha occ. eigenvalues -- -10.17331 -10.17171 -9.34987 -7.10619 -7.10548 Alpha occ. eigenvalues -- -7.10544 -1.12146 -1.05812 -1.05320 -0.90606 Alpha occ. eigenvalues -- -0.86235 -0.85150 -0.80392 -0.79783 -0.78591 Alpha occ. eigenvalues -- -0.75512 -0.74456 -0.73124 -0.70910 -0.69085 Alpha occ. eigenvalues -- -0.65809 -0.63804 -0.62933 -0.61265 -0.60625 Alpha occ. eigenvalues -- -0.57856 -0.57132 -0.54697 -0.54563 -0.52855 Alpha occ. eigenvalues -- -0.51475 -0.50468 -0.49811 -0.48664 -0.47939 Alpha occ. eigenvalues -- -0.47789 -0.46751 -0.45252 -0.44620 -0.44336 Alpha occ. eigenvalues -- -0.43387 -0.43195 -0.42806 -0.42067 -0.41527 Alpha occ. eigenvalues -- -0.40237 -0.39572 -0.38846 -0.37751 -0.37356 Alpha occ. eigenvalues -- -0.36874 -0.36199 -0.35782 -0.34687 -0.34237 Alpha occ. eigenvalues -- -0.34052 -0.30273 -0.28386 -0.27534 -0.25953 Alpha occ. eigenvalues -- -0.25559 -0.25006 -0.24914 -0.23163 Alpha virt. eigenvalues -- -0.13603 -0.04366 -0.01944 -0.00751 -0.00388 Alpha virt. eigenvalues -- 0.03289 0.04149 0.04564 0.05007 0.05589 Alpha virt. eigenvalues -- 0.06579 0.07354 0.07623 0.08426 0.08537 Alpha virt. eigenvalues -- 0.09255 0.09603 0.09855 0.10480 0.10990 Alpha virt. eigenvalues -- 0.11244 0.11574 0.12179 0.12402 0.13029 Alpha virt. eigenvalues -- 0.13322 0.14246 0.14335 0.15059 0.15817 Alpha virt. eigenvalues -- 0.16658 0.16885 0.17310 0.17858 0.18420 Alpha virt. eigenvalues -- 0.18794 0.19581 0.19914 0.20176 0.20379 Alpha virt. eigenvalues -- 0.21054 0.21302 0.21414 0.21981 0.22753 Alpha virt. eigenvalues -- 0.22829 0.23281 0.23682 0.24433 0.24728 Alpha virt. eigenvalues -- 0.25014 0.25716 0.26273 0.26947 0.27271 Alpha virt. eigenvalues -- 0.27702 0.28008 0.28431 0.29202 0.29423 Alpha virt. eigenvalues -- 0.30231 0.30515 0.31087 0.31907 0.32495 Alpha virt. eigenvalues -- 0.32581 0.33341 0.33453 0.33881 0.34056 Alpha virt. eigenvalues -- 0.34783 0.35073 0.35262 0.35367 0.36214 Alpha virt. eigenvalues -- 0.36464 0.36851 0.37257 0.37809 0.38130 Alpha virt. eigenvalues -- 0.38518 0.38935 0.39352 0.39524 0.40014 Alpha virt. eigenvalues -- 0.40208 0.40425 0.40674 0.41118 0.41534 Alpha virt. eigenvalues -- 0.42169 0.42436 0.42958 0.43025 0.43447 Alpha virt. eigenvalues -- 0.44067 0.44371 0.44937 0.45017 0.45346 Alpha virt. eigenvalues -- 0.45572 0.46108 0.46333 0.46703 0.47304 Alpha virt. eigenvalues -- 0.47533 0.47868 0.47973 0.48329 0.48912 Alpha virt. eigenvalues -- 0.49274 0.49363 0.50332 0.50401 0.51170 Alpha virt. eigenvalues -- 0.51749 0.51946 0.52699 0.53572 0.54080 Alpha virt. eigenvalues -- 0.54253 0.55223 0.55764 0.57257 0.58070 Alpha virt. eigenvalues -- 0.58389 0.58525 0.59500 0.59876 0.60369 Alpha virt. eigenvalues -- 0.60706 0.61361 0.61820 0.61840 0.62560 Alpha virt. eigenvalues -- 0.63337 0.64193 0.64583 0.65086 0.66002 Alpha virt. eigenvalues -- 0.66387 0.67161 0.67336 0.67587 0.67888 Alpha virt. eigenvalues -- 0.68206 0.68990 0.69393 0.71031 0.71318 Alpha virt. eigenvalues -- 0.71866 0.72271 0.73135 0.73501 0.74079 Alpha virt. eigenvalues -- 0.74619 0.75210 0.75670 0.76442 0.77181 Alpha virt. eigenvalues -- 0.77407 0.78146 0.78927 0.79199 0.79606 Alpha virt. eigenvalues -- 0.80141 0.81255 0.81510 0.82170 0.83056 Alpha virt. eigenvalues -- 0.83482 0.84481 0.85006 0.86114 0.86556 Alpha virt. eigenvalues -- 0.87230 0.87575 0.88291 0.89040 0.89702 Alpha virt. eigenvalues -- 0.90601 0.91008 0.91805 0.92113 0.92722 Alpha virt. eigenvalues -- 0.92888 0.93799 0.94813 0.95027 0.95393 Alpha virt. eigenvalues -- 0.95654 0.96078 0.96664 0.97328 0.97709 Alpha virt. eigenvalues -- 0.98089 0.99368 0.99444 0.99727 1.00270 Alpha virt. eigenvalues -- 1.00786 1.01315 1.01829 1.02756 1.03179 Alpha virt. eigenvalues -- 1.04219 1.04530 1.04973 1.05447 1.06377 Alpha virt. eigenvalues -- 1.06903 1.07826 1.08007 1.08435 1.08949 Alpha virt. eigenvalues -- 1.09543 1.10719 1.10991 1.11722 1.12887 Alpha virt. eigenvalues -- 1.13116 1.14391 1.15478 1.15766 1.16759 Alpha virt. eigenvalues -- 1.16961 1.17435 1.18000 1.18568 1.19091 Alpha virt. eigenvalues -- 1.19286 1.20154 1.20726 1.21441 1.21864 Alpha virt. eigenvalues -- 1.22282 1.23491 1.23744 1.24871 1.25337 Alpha virt. eigenvalues -- 1.25633 1.26913 1.27362 1.27788 1.29048 Alpha virt. eigenvalues -- 1.29658 1.30187 1.30428 1.31254 1.31738 Alpha virt. eigenvalues -- 1.32184 1.33013 1.33310 1.34047 1.34492 Alpha virt. eigenvalues -- 1.35039 1.35255 1.35453 1.36330 1.36756 Alpha virt. eigenvalues -- 1.37959 1.38292 1.38839 1.39134 1.39504 Alpha virt. eigenvalues -- 1.39967 1.40321 1.41528 1.42158 1.43108 Alpha virt. eigenvalues -- 1.43654 1.44008 1.44591 1.45045 1.45276 Alpha virt. eigenvalues -- 1.45773 1.47343 1.47472 1.48066 1.49213 Alpha virt. eigenvalues -- 1.49488 1.50320 1.50620 1.51403 1.52249 Alpha virt. eigenvalues -- 1.52458 1.52663 1.53171 1.54321 1.55109 Alpha virt. eigenvalues -- 1.55493 1.56510 1.57139 1.57514 1.58508 Alpha virt. eigenvalues -- 1.59144 1.59779 1.60024 1.61677 1.62558 Alpha virt. eigenvalues -- 1.63419 1.63814 1.64299 1.65176 1.65566 Alpha virt. eigenvalues -- 1.66416 1.67209 1.67722 1.67920 1.69568 Alpha virt. eigenvalues -- 1.70573 1.72238 1.72791 1.73344 1.74216 Alpha virt. eigenvalues -- 1.74772 1.76184 1.77399 1.78147 1.79229 Alpha virt. eigenvalues -- 1.80026 1.81194 1.81311 1.82669 1.83400 Alpha virt. eigenvalues -- 1.84075 1.84339 1.85275 1.85846 1.86708 Alpha virt. eigenvalues -- 1.87307 1.87732 1.88603 1.89968 1.90165 Alpha virt. eigenvalues -- 1.90833 1.91421 1.93317 1.93520 1.94309 Alpha virt. eigenvalues -- 1.95549 1.96902 1.97577 1.98544 1.99469 Alpha virt. eigenvalues -- 2.00299 2.00309 2.01392 2.03145 2.03415 Alpha virt. eigenvalues -- 2.04091 2.05209 2.06385 2.07414 2.08972 Alpha virt. eigenvalues -- 2.09945 2.10820 2.11272 2.11810 2.13165 Alpha virt. eigenvalues -- 2.14224 2.15058 2.15874 2.16467 2.16897 Alpha virt. eigenvalues -- 2.17317 2.18245 2.18435 2.19254 2.19821 Alpha virt. eigenvalues -- 2.21585 2.22115 2.22614 2.23501 2.24111 Alpha virt. eigenvalues -- 2.25134 2.26202 2.26968 2.28044 2.28562 Alpha virt. eigenvalues -- 2.29105 2.30921 2.31892 2.32093 2.33159 Alpha virt. eigenvalues -- 2.33895 2.34671 2.35586 2.36855 2.37245 Alpha virt. eigenvalues -- 2.37664 2.38555 2.40481 2.42357 2.42685 Alpha virt. eigenvalues -- 2.43575 2.45534 2.46669 2.48121 2.49291 Alpha virt. eigenvalues -- 2.50077 2.50474 2.52451 2.53735 2.54371 Alpha virt. eigenvalues -- 2.55270 2.56384 2.58264 2.58356 2.60486 Alpha virt. eigenvalues -- 2.61840 2.62573 2.62756 2.63823 2.64000 Alpha virt. eigenvalues -- 2.66184 2.66259 2.67127 2.67553 2.68379 Alpha virt. eigenvalues -- 2.69280 2.70507 2.70587 2.71393 2.72083 Alpha virt. eigenvalues -- 2.72349 2.73301 2.73528 2.74159 2.75688 Alpha virt. eigenvalues -- 2.75906 2.76379 2.76514 2.76906 2.77898 Alpha virt. eigenvalues -- 2.78627 2.78707 2.79946 2.80157 2.81217 Alpha virt. eigenvalues -- 2.82215 2.82726 2.83726 2.84042 2.84562 Alpha virt. eigenvalues -- 2.85260 2.85443 2.86183 2.86467 2.87205 Alpha 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3.81548 Alpha virt. eigenvalues -- 3.82026 3.82381 3.83044 3.84263 3.85120 Alpha virt. eigenvalues -- 3.85460 3.86127 3.86351 3.86707 3.86966 Alpha virt. eigenvalues -- 3.88032 3.88627 3.88865 3.90170 3.90295 Alpha virt. eigenvalues -- 3.91183 3.91565 3.91885 3.92803 3.94309 Alpha virt. eigenvalues -- 3.95281 3.96038 3.96963 3.97558 3.97859 Alpha virt. eigenvalues -- 3.98514 3.99146 3.99354 4.00685 4.01757 Alpha virt. eigenvalues -- 4.02659 4.03122 4.04706 4.05150 4.05579 Alpha virt. eigenvalues -- 4.06344 4.07787 4.08163 4.09092 4.09250 Alpha virt. eigenvalues -- 4.09476 4.10306 4.10922 4.11802 4.12004 Alpha virt. eigenvalues -- 4.13057 4.13565 4.14307 4.15187 4.15715 Alpha virt. eigenvalues -- 4.16255 4.18471 4.18849 4.19124 4.19626 Alpha virt. eigenvalues -- 4.20635 4.20923 4.21244 4.22041 4.22769 Alpha virt. eigenvalues -- 4.22997 4.23827 4.24364 4.24592 4.25453 Alpha virt. eigenvalues -- 4.25951 4.26955 4.27935 4.28589 4.28711 Alpha virt. eigenvalues -- 4.28997 4.29927 4.30226 4.31722 4.32824 Alpha virt. eigenvalues -- 4.33786 4.34157 4.35025 4.35811 4.37167 Alpha virt. eigenvalues -- 4.37851 4.38426 4.38722 4.40209 4.42448 Alpha virt. eigenvalues -- 4.43834 4.44058 4.45372 4.45569 4.47327 Alpha virt. eigenvalues -- 4.47843 4.48363 4.49081 4.50403 4.51878 Alpha virt. eigenvalues -- 4.52355 4.52807 4.53164 4.53816 4.54969 Alpha virt. eigenvalues -- 4.56582 4.58441 4.59615 4.60382 4.60970 Alpha virt. eigenvalues -- 4.61207 4.63596 4.65222 4.65849 4.66746 Alpha virt. eigenvalues -- 4.67884 4.68690 4.69247 4.69836 4.70440 Alpha virt. eigenvalues -- 4.70833 4.71326 4.72624 4.72652 4.73944 Alpha virt. eigenvalues -- 4.74540 4.75578 4.76737 4.77508 4.80132 Alpha virt. eigenvalues -- 4.81189 4.81460 4.82429 4.83381 4.84374 Alpha virt. eigenvalues -- 4.87338 4.88918 4.89830 4.90562 4.90679 Alpha virt. eigenvalues -- 4.92091 4.93525 4.94235 4.95791 4.96195 Alpha virt. eigenvalues -- 4.96357 4.96997 4.99381 4.99953 5.00258 Alpha virt. eigenvalues -- 5.02176 5.02488 5.04202 5.04688 5.06461 Alpha virt. eigenvalues -- 5.08057 5.09159 5.11141 5.11888 5.13561 Alpha virt. eigenvalues -- 5.14246 5.14742 5.16356 5.17546 5.18384 Alpha virt. eigenvalues -- 5.18776 5.18980 5.21391 5.23361 5.24849 Alpha virt. eigenvalues -- 5.25363 5.26027 5.26737 5.28659 5.29499 Alpha virt. eigenvalues -- 5.30364 5.30799 5.31742 5.32259 5.34413 Alpha virt. eigenvalues -- 5.35476 5.36387 5.37272 5.39321 5.40281 Alpha virt. eigenvalues -- 5.42184 5.42702 5.43833 5.45490 5.48204 Alpha virt. eigenvalues -- 5.50644 5.51908 5.52393 5.53826 5.54667 Alpha virt. eigenvalues -- 5.54790 5.55585 5.57227 5.58811 5.60261 Alpha virt. eigenvalues -- 5.62068 5.64044 5.64746 5.65978 5.68586 Alpha virt. eigenvalues -- 5.69626 5.71258 5.73258 5.75118 5.76638 Alpha virt. eigenvalues -- 5.79676 5.81610 5.84475 5.87634 5.89349 Alpha virt. eigenvalues -- 5.93035 5.95559 5.99822 6.01144 6.05890 Alpha virt. eigenvalues -- 6.07301 6.09572 6.09786 6.19340 6.20653 Alpha virt. eigenvalues -- 6.25450 6.31688 6.33070 6.42115 6.43359 Alpha virt. eigenvalues -- 6.49560 6.58322 6.66405 6.68171 6.78635 Alpha virt. eigenvalues -- 6.81412 6.84312 6.85811 6.90561 6.90773 Alpha virt. eigenvalues -- 6.91928 6.92667 7.15718 7.17389 7.25529 Alpha virt. eigenvalues -- 7.28408 7.41101 7.47038 7.48540 7.57357 Alpha virt. eigenvalues -- 8.13099 8.13492 8.16982 8.19829 8.27318 Alpha virt. eigenvalues -- 10.78392 10.82152 10.96694 22.67217 22.79863 Alpha virt. eigenvalues -- 23.02211 23.06225 23.11769 23.14052 23.14693 Alpha virt. eigenvalues -- 23.20100 23.22297 23.25806 23.27795 23.32829 Alpha virt. eigenvalues -- 23.35722 23.41026 23.48110 23.55483 24.02406 Alpha virt. eigenvalues -- 24.05886 24.81625 44.24108 44.31238 44.41817 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.344654 0.008290 0.269408 -0.279961 0.147811 0.296747 2 C 0.008290 6.454190 -0.467111 0.349012 -0.299748 0.159034 3 C 0.269408 -0.467111 5.935814 -0.031585 0.311007 -0.288501 4 C -0.279961 0.349012 -0.031585 5.502879 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0.000032 21 H -0.044120 0.012257 -0.004962 0.012209 -0.039859 0.434015 22 H 0.000912 -0.002747 0.000365 -0.000018 0.000007 0.000030 23 H -0.002893 0.016058 -0.011211 0.006349 -0.001304 0.001151 24 C 0.002055 -0.036701 0.026720 -0.002646 0.000979 -0.000707 25 C -0.000158 0.000852 -0.001630 0.000103 -0.000047 0.000058 26 C -0.000061 0.000260 0.001184 0.000341 -0.000035 0.000010 27 C 0.000048 -0.000890 0.000379 -0.000350 0.000075 -0.000020 28 H -0.000079 -0.000526 0.000441 0.001627 -0.000189 0.000036 29 C 0.000015 -0.000195 -0.000009 -0.000055 0.000005 -0.000002 30 H 0.000012 -0.000184 0.000102 0.000011 -0.000001 0.000001 31 C -0.000005 0.000084 0.000032 0.000039 -0.000004 0.000001 32 H 0.000000 -0.000004 -0.000000 -0.000004 0.000001 -0.000000 33 H 0.000000 0.000000 -0.000001 -0.000000 0.000000 -0.000000 34 H 0.001342 0.008198 -0.027428 -0.014649 0.004633 -0.000980 35 Cl -0.000549 0.001150 -0.006166 -0.006364 -0.006194 0.000659 36 H 0.002773 -0.066367 0.000905 0.000586 -0.000447 0.000471 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30 1 C -0.000158 -0.000061 0.000048 -0.000079 0.000015 0.000012 2 C 0.000852 0.000260 -0.000890 -0.000526 -0.000195 -0.000184 3 C -0.001630 0.001184 0.000379 0.000441 -0.000009 0.000102 4 C 0.000103 0.000341 -0.000350 0.001627 -0.000055 0.000011 5 C -0.000047 -0.000035 0.000075 -0.000189 0.000005 -0.000001 6 C 0.000058 0.000010 -0.000020 0.000036 -0.000002 0.000001 7 C -0.000347 -0.003314 0.000076 0.000182 -0.000374 -0.001248 8 O 0.000058 -0.000088 -0.000000 0.000002 -0.000007 -0.000154 9 C 0.000035 -0.000367 -0.000004 0.000014 -0.000073 -0.000075 10 C 0.001827 -0.001378 -0.000013 0.000167 0.000416 0.000213 11 C 0.018117 -0.020412 -0.004585 0.001962 -0.002224 0.001191 12 C -0.047176 -0.100043 -0.020088 -0.016790 0.018375 -0.005814 13 O 0.007199 -0.003089 0.000283 -0.000199 -0.000143 -0.000036 14 H -0.000003 0.000004 0.000000 0.000001 0.000000 0.000001 15 H 0.000473 0.000033 -0.000208 0.000107 -0.000008 0.000001 16 H -0.000002 -0.000000 0.000000 -0.000002 0.000000 -0.000000 17 H 0.000211 0.000181 -0.000012 0.000003 -0.000158 0.000033 18 H 0.000144 0.000430 -0.000042 0.000019 0.000051 0.000055 19 H -0.000003 -0.000037 0.000000 -0.000000 -0.000002 -0.000027 20 H 0.001028 -0.005786 -0.000196 0.000007 0.000236 0.000595 21 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000009 0.000125 -0.000001 0.000000 0.000030 0.000195 23 H -0.010604 0.010887 -0.000164 0.002161 -0.000875 0.000110 24 C 0.065723 0.267745 0.199230 -0.062308 0.064094 -0.018742 25 C 5.406335 0.083042 0.131053 0.440901 -0.141211 0.005204 26 C 0.083042 5.279370 -0.162169 0.016630 0.233266 0.404697 27 C 0.131053 -0.162169 5.395630 -0.057590 0.139922 -0.000139 28 H 0.440901 0.016630 -0.057590 0.510220 -0.007564 -0.000070 29 C -0.141211 0.233266 0.139922 -0.007564 5.325121 -0.009017 30 H 0.005204 0.404697 -0.000139 -0.000070 -0.009017 0.461821 31 C 0.175523 0.164823 0.130065 0.024655 0.160014 0.001976 32 H -0.039415 -0.007200 0.448606 -0.008521 0.017422 0.000046 33 H -0.001100 -0.023837 0.004864 -0.000008 0.431721 -0.002804 34 H -0.002233 -0.000494 0.001893 -0.001791 0.000265 0.000003 35 Cl -0.048148 -0.000530 0.025466 0.027556 0.001153 -0.000007 36 H -0.000132 0.001259 -0.000015 -0.000004 0.000051 0.000366 37 O 0.001206 0.013466 -0.049087 -0.000142 -0.081642 -0.000060 38 C -0.000177 -0.005640 0.001591 0.000027 -0.007773 -0.000060 39 H 0.000114 0.000504 -0.001109 0.000000 -0.000886 0.000002 40 H -0.000316 -0.002369 0.002392 -0.000002 0.004141 -0.000024 41 H -0.000144 -0.001570 0.001592 -0.000002 0.003800 -0.000006 31 32 33 34 35 36 1 C -0.000005 0.000000 0.000000 0.001342 -0.000549 0.002773 2 C 0.000084 -0.000004 0.000000 0.008198 0.001150 -0.066367 3 C 0.000032 -0.000000 -0.000001 -0.027428 -0.006166 0.000905 4 C 0.000039 -0.000004 -0.000000 -0.014649 -0.006364 0.000586 5 C -0.000004 0.000001 0.000000 0.004633 -0.006194 -0.000447 6 C 0.000001 -0.000000 -0.000000 -0.000980 0.000659 0.000471 7 C 0.000000 -0.000001 0.000003 -0.004894 0.000938 0.381858 8 O -0.000000 -0.000000 0.000000 -0.000002 -0.000000 -0.023205 9 C -0.000002 0.000000 0.000001 -0.000012 0.000002 0.002875 10 C 0.000093 -0.000002 -0.000009 -0.000012 0.000003 0.008372 11 C 0.000490 0.000000 0.000109 -0.000764 0.000548 0.001091 12 C -0.005938 -0.000511 -0.000553 0.004383 -0.014282 -0.002784 13 O 0.000118 -0.000003 -0.000000 0.319390 -0.053355 0.008229 14 H -0.000000 0.000000 0.000000 0.000040 -0.000002 0.000862 15 H 0.000016 -0.000004 -0.000000 -0.000543 0.041638 0.000083 16 H -0.000000 0.000000 0.000000 -0.000003 -0.000189 0.000000 17 H -0.000007 0.000000 0.000002 -0.000001 0.000000 -0.000410 18 H 0.000010 -0.000000 -0.000000 0.000006 -0.000001 0.000148 19 H -0.000000 0.000000 0.000000 -0.000001 0.000000 -0.001264 20 H -0.000049 -0.000000 0.000040 -0.000110 0.000004 -0.009835 21 H 0.000000 -0.000000 -0.000000 -0.000008 0.000002 0.000014 22 H 0.000001 -0.000000 -0.000000 0.000001 -0.000000 0.001263 23 H 0.000181 -0.000056 0.000004 -0.000368 -0.000547 0.000554 24 C -0.180744 0.016322 0.008311 0.001397 0.020350 0.000646 25 C 0.175523 -0.039415 -0.001100 -0.002233 -0.048148 -0.000132 26 C 0.164823 -0.007200 -0.023837 -0.000494 -0.000530 0.001259 27 C 0.130065 0.448606 0.004864 0.001893 0.025466 -0.000015 28 H 0.024655 -0.008521 -0.000008 -0.001791 0.027556 -0.000004 29 C 0.160014 0.017422 0.431721 0.000265 0.001153 0.000051 30 H 0.001976 0.000046 -0.002804 0.000003 -0.000007 0.000366 31 C 4.996079 -0.076320 -0.038685 -0.000540 -0.004627 0.000008 32 H -0.076320 0.485217 0.000009 0.000042 0.001002 0.000000 33 H -0.038685 0.000009 0.469244 0.000002 0.000009 -0.000002 34 H -0.000540 0.000042 0.000002 0.393848 0.087813 0.000188 35 Cl -0.004627 0.001002 0.000009 0.087813 17.756100 0.000021 36 H 0.000008 0.000000 -0.000002 0.000188 0.000021 0.572657 37 O 0.405716 0.010492 -0.007644 0.000000 0.000002 0.000000 38 C -0.054490 -0.000462 0.003426 -0.000000 -0.000005 0.000000 39 H 0.003111 -0.000213 -0.000494 -0.000000 0.000000 0.000000 40 H -0.007841 0.000155 0.001314 0.000000 0.000000 0.000000 41 H -0.007710 0.000127 0.001123 -0.000000 -0.000000 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 0.000000 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 8 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 9 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 C -0.000000 0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000001 -0.000000 -0.000000 0.000001 12 C 0.000057 0.000065 -0.000001 0.000006 -0.000002 13 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 0.000000 0.000000 17 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 -0.000000 0.000000 0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.002057 0.000621 -0.000078 0.000332 0.000197 25 C 0.001206 -0.000177 0.000114 -0.000316 -0.000144 26 C 0.013466 -0.005640 0.000504 -0.002369 -0.001570 27 C -0.049087 0.001591 -0.001109 0.002392 0.001592 28 H -0.000142 0.000027 0.000000 -0.000002 -0.000002 29 C -0.081642 -0.007773 -0.000886 0.004141 0.003800 30 H -0.000060 -0.000060 0.000002 -0.000024 -0.000006 31 C 0.405716 -0.054490 0.003111 -0.007841 -0.007710 32 H 0.010492 -0.000462 -0.000213 0.000155 0.000127 33 H -0.007644 0.003426 -0.000494 0.001314 0.001123 34 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl 0.000002 -0.000005 0.000000 0.000000 -0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.807271 0.229656 -0.027089 -0.036230 -0.035936 38 C 0.229656 4.764344 0.404153 0.409191 0.409783 39 H -0.027089 0.404153 0.516406 -0.018686 -0.018520 40 H -0.036230 0.409191 -0.018686 0.538634 -0.031383 41 H -0.035936 0.409783 -0.018520 -0.031383 0.536772 Mulliken charges: 1 1 C -0.181852 2 C -0.042156 3 C 0.130690 4 C -0.168778 5 C -0.146945 6 C -0.175902 7 C 0.234316 8 O -0.375113 9 C 0.007576 10 C -0.176848 11 C 0.038817 12 C 0.068379 13 O -0.390841 14 H 0.148213 15 H 0.107870 16 H 0.148433 17 H 0.112506 18 H 0.104450 19 H 0.095987 20 H 0.082127 21 H 0.145478 22 H 0.099582 23 H 0.174318 24 C -0.003064 25 C -0.046368 26 C -0.139836 27 C -0.186484 28 H 0.129073 29 C -0.147880 30 H 0.161834 31 C 0.313931 32 H 0.153277 33 H 0.154957 34 H 0.231390 35 Cl -0.823448 36 H 0.119187 37 O -0.227976 38 C -0.154250 39 H 0.142785 40 H 0.140687 41 H 0.141879 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033640 2 C -0.042156 3 C 0.130690 4 C -0.060908 5 C 0.001487 6 C -0.030423 7 C 0.353503 8 O -0.375113 9 C 0.203144 10 C 0.040109 11 C 0.120943 12 C 0.242697 13 O -0.159451 24 C -0.003064 25 C 0.082705 26 C 0.021998 27 C -0.033207 29 C 0.007077 31 C 0.313931 35 Cl -0.823448 37 O -0.227976 38 C 0.271101 Electronic spatial extent (au): = 8860.9337 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.7519 Y= 17.2145 Z= 2.8717 Tot= 19.5239 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.7626 YY= -181.8300 ZZ= -136.8710 XY= -13.7393 XZ= 14.8110 YZ= -8.9555 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 47.7253 YY= -46.3421 ZZ= -1.3832 XY= -13.7393 XZ= 14.8110 YZ= -8.9555 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -371.3343 YYY= 442.9192 ZZZ= 24.2532 XYY= 35.9587 XXY= 93.4006 XXZ= 1.0207 XZZ= -30.3308 YZZ= 64.8806 YYZ= 41.9341 XYZ= 19.2545 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5933.9945 YYYY= -4168.0281 ZZZZ= -579.0083 XXXY= -170.3750 XXXZ= 421.5546 YYYX= -162.8622 YYYZ= -27.5576 ZZZX= -29.7918 ZZZY= 66.6753 XXYY= -1854.7921 XXZZ= -1419.8028 YYZZ= -662.2192 XXYZ= -16.6084 YYXZ= 23.6536 ZZXY= -6.8130 N-N= 1.897816667710D+03 E-N=-7.041003724113D+03 KE= 1.378345865669D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 597.421 32.230 367.949 29.379 -36.302 281.422 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53864 LenP2D= 109220. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002245 0.000007602 -0.000019231 2 6 0.000002853 -0.000004019 -0.000004475 3 6 0.000005894 -0.000000665 0.000008816 4 6 0.000019225 0.000011087 0.000013290 5 6 0.000014569 0.000023401 -0.000002083 6 6 0.000006660 0.000016314 -0.000015413 7 6 -0.000006472 -0.000002650 -0.000012427 8 8 -0.000059380 0.000060815 0.000045968 9 6 0.000051364 0.000000109 -0.000025771 10 6 0.000005258 -0.000019651 0.000002794 11 6 -0.000003506 -0.000000273 0.000006881 12 6 -0.000009672 -0.000004524 0.000002226 13 8 0.000005232 -0.000026444 0.000023975 14 1 -0.000006624 0.000004553 -0.000029711 15 1 0.000022651 0.000010910 0.000023342 16 1 0.000022554 0.000028463 0.000001942 17 1 0.000018816 -0.000018008 0.000012627 18 1 0.000001756 -0.000021262 -0.000003216 19 1 -0.000026436 -0.000075847 -0.000044512 20 1 -0.000001376 0.000000457 0.000015365 21 1 0.000006184 0.000026658 -0.000026771 22 1 0.000059250 -0.000060621 0.000064031 23 1 -0.000012171 -0.000008971 -0.000002210 24 6 -0.000010215 -0.000004897 -0.000004549 25 6 -0.000013967 -0.000005350 -0.000015240 26 6 -0.000005093 0.000003406 -0.000000457 27 6 -0.000012798 -0.000005781 -0.000019453 28 1 -0.000013163 -0.000015606 -0.000017450 29 6 -0.000007521 0.000004816 -0.000002139 30 1 -0.000004639 0.000004872 0.000008673 31 6 -0.000009069 0.000002940 -0.000013605 32 1 -0.000012973 -0.000007867 -0.000028865 33 1 -0.000002207 0.000011315 0.000002758 34 1 0.000014699 -0.000003162 0.000026211 35 17 0.000022310 -0.000008559 0.000062404 36 1 -0.000018958 -0.000010643 0.000003048 37 8 -0.000014637 0.000011485 -0.000023075 38 6 -0.000003987 0.000022120 -0.000006982 39 1 -0.000008865 0.000020477 -0.000009241 40 1 -0.000002798 0.000003822 0.000002282 41 1 -0.000010501 0.000029178 0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075847 RMS 0.000021378 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 40 Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 7.89295 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.043184 -0.142654 0.245545 2 6 0 2.827909 -0.292840 -0.411837 3 6 0 2.227364 -1.558966 -0.446904 4 6 0 2.829899 -2.647987 0.179945 5 6 0 4.043540 -2.474574 0.833739 6 6 0 4.654884 -1.225445 0.868743 7 6 0 2.121011 0.849245 -1.095287 8 8 0 2.925695 2.019624 -1.164578 9 6 0 2.516530 2.992046 -0.191206 10 6 0 1.411065 2.339204 0.633757 11 6 0 0.813144 1.337791 -0.384047 12 6 0 0.013292 0.319409 0.294507 13 8 0 1.035770 -1.639752 -1.087336 14 1 0 4.511245 0.830996 0.259499 15 1 0 2.339882 -3.610939 0.151617 16 1 0 4.511684 -3.321684 1.317065 17 1 0 0.670593 3.050145 0.990431 18 1 0 1.821882 1.803272 1.488414 19 1 0 3.374342 3.273795 0.419760 20 1 0 0.232714 1.886507 -1.121097 21 1 0 5.600281 -1.094674 1.376563 22 1 0 2.151927 3.876224 -0.717387 23 1 0 0.552563 -0.306483 0.993902 24 6 0 -1.354917 0.145289 0.245985 25 6 0 -1.942297 -0.874876 1.057115 26 6 0 -2.216237 0.922215 -0.581977 27 6 0 -3.285401 -1.092823 1.049332 28 1 0 -1.296724 -1.486559 1.669576 29 6 0 -3.564134 0.707011 -0.598189 30 1 0 -1.802992 1.696938 -1.209172 31 6 0 -4.116714 -0.305543 0.221843 32 1 0 -3.740519 -1.863119 1.653725 33 1 0 -4.198019 1.305444 -1.231643 34 1 0 0.537164 -2.475660 -0.849537 35 17 0 -0.607708 -3.995081 -0.320729 36 1 0 1.864422 0.556388 -2.113414 37 8 0 -5.404719 -0.585996 0.273753 38 6 0 -6.344023 0.147452 -0.535069 39 1 0 -7.312983 -0.279006 -0.303399 40 1 0 -6.326362 1.202991 -0.270928 41 1 0 -6.118238 0.012676 -1.591075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389820 0.000000 3 C 2.404709 1.401770 0.000000 4 C 2.784431 2.428359 1.393540 0.000000 5 C 2.404958 2.790911 2.403514 1.389405 0.000000 6 C 1.391039 2.418156 2.781190 2.414258 1.391147 7 C 2.544886 1.507039 2.496236 3.789377 4.297097 8 O 2.812948 2.433859 3.716050 4.858345 5.043874 9 C 3.513939 3.306978 4.567352 5.660912 5.767686 10 C 3.638458 3.166759 4.126730 5.204912 5.490208 11 C 3.608499 2.592105 3.224155 4.502423 5.143209 12 C 4.056591 2.965778 2.996682 4.092901 4.933560 13 O 3.614196 2.341417 1.355204 2.416907 3.665261 14 H 1.080404 2.132445 3.380390 3.864787 3.387521 15 H 3.865108 3.400799 2.140439 1.080831 2.158487 16 H 3.387311 3.872738 3.381845 2.138998 1.081831 17 H 4.703530 4.218520 5.072807 6.147211 6.474863 18 H 3.203987 3.002786 3.900579 4.747830 4.864600 19 H 3.485660 3.702840 5.042048 5.951591 5.801979 20 H 4.528232 3.462317 4.037877 5.385139 6.112513 21 H 2.147114 3.395197 3.862275 3.394067 2.149935 22 H 4.544829 4.234549 5.442439 6.620437 6.805647 23 H 3.573697 2.674600 2.539606 3.366219 4.112566 24 C 5.405775 4.256843 4.027073 5.031842 6.029302 25 C 6.084470 5.025082 4.485101 5.165966 6.199934 26 C 6.403053 5.191215 5.091179 6.228190 7.261353 27 C 7.433508 6.336209 5.731195 6.369557 7.461173 28 H 5.687579 4.771775 4.111439 4.538384 5.494836 29 C 7.700980 6.472452 6.220851 7.262586 8.369564 30 H 6.299053 5.102960 5.236959 6.501669 7.467057 31 C 8.161557 6.973485 6.501202 7.331046 8.465747 32 H 8.094998 7.062334 6.334096 6.779265 7.850976 33 H 8.496852 7.251914 7.078574 8.186197 9.299335 34 H 4.351356 3.194339 1.964490 2.519159 3.889485 35 Cl 6.065694 5.051570 3.740082 3.725920 5.027808 36 H 3.286389 2.131868 2.717298 4.057051 4.756154 37 O 9.458341 8.266325 7.727529 8.489378 9.651420 38 C 10.420537 9.183321 8.740042 9.616994 10.800469 39 H 11.370244 10.141481 9.626895 10.427067 11.622574 40 H 10.469240 9.276748 8.990307 9.943361 11.058013 41 H 10.327235 9.028704 8.569030 9.501831 10.739082 6 7 8 9 10 6 C 0.000000 7 C 3.818674 0.000000 8 O 4.201781 1.422007 0.000000 9 C 4.845955 2.359108 1.435435 0.000000 10 C 4.825381 2.390312 2.372814 1.526047 0.000000 11 C 4.785252 1.566861 2.353083 2.382283 1.547986 12 C 4.925516 2.579677 3.674473 3.693928 2.479603 13 O 4.134717 2.715312 4.119322 4.944618 4.351448 14 H 2.149596 2.747545 2.440246 2.975258 3.467835 15 H 3.400601 4.636369 5.811952 6.614238 6.041470 16 H 2.148422 5.378793 6.099466 6.791076 6.490485 17 H 5.845516 3.361234 3.285046 2.192515 1.086716 18 H 4.193211 2.770407 2.881593 2.171829 1.089235 19 H 4.699419 3.121642 2.069869 1.090185 2.184883 20 H 5.761884 2.154586 2.696620 2.702356 2.161702 21 H 1.081091 4.689797 4.828008 5.354317 5.467432 22 H 5.899799 3.050633 2.060500 1.091592 2.176442 23 H 4.205853 2.856650 3.962520 4.017703 2.804708 24 C 6.195519 3.791654 4.881235 4.825273 3.551659 25 C 6.609174 4.910794 6.083699 6.032622 4.664180 26 C 7.343660 4.368127 5.289915 5.180346 4.079606 27 C 7.943446 6.131909 7.291532 7.203297 5.831663 28 H 6.010919 4.978088 6.176938 6.169385 4.800156 29 C 8.569629 5.708608 6.645422 6.508570 5.379066 30 H 7.386624 4.016136 4.739894 4.622967 3.760193 31 C 8.843395 6.479010 7.544805 7.419206 6.141717 32 H 8.456099 7.019367 8.213217 8.131854 6.725969 33 H 9.444094 6.336942 7.159738 7.000878 6.000849 34 H 4.633697 3.691065 5.100187 5.852102 5.113392 35 Cl 6.064702 5.613675 7.026642 7.654906 6.716372 36 H 4.455881 1.090039 2.041482 3.170577 3.306193 37 O 10.097451 7.782724 8.846120 8.704294 7.425719 38 C 11.172802 8.512529 9.477815 9.312322 8.143176 39 H 12.062317 9.534163 10.528810 10.360100 9.156543 40 H 11.304155 8.494870 9.330920 9.022406 7.872561 41 H 11.119524 8.296437 9.273751 9.240968 8.188590 11 12 13 14 15 11 C 0.000000 12 C 1.461951 0.000000 13 O 3.067563 2.606389 0.000000 14 H 3.787737 4.527089 4.471856 0.000000 15 H 5.206515 4.569582 2.668575 4.945427 0.000000 16 H 6.187382 5.876965 4.548848 4.285231 2.481665 17 H 2.200379 2.893661 5.142529 4.495497 6.918105 18 H 2.177232 2.626455 4.371141 3.112591 5.600806 19 H 3.309676 4.476689 5.646521 2.699166 6.967178 20 H 1.086844 2.123176 3.616703 4.618006 6.023444 21 H 5.650958 5.863867 5.215618 2.478314 4.296776 22 H 2.889135 4.271841 5.639917 3.974179 7.539768 23 H 2.161083 1.082454 2.518461 4.183823 3.850115 24 C 2.553329 1.380097 3.267950 5.906119 5.269696 25 C 3.816451 2.414998 3.748678 6.722678 5.161688 26 C 3.064152 2.470303 4.170685 6.780518 6.468838 27 C 4.975995 3.666815 4.851494 8.069239 6.228211 28 H 4.079934 2.620778 3.614493 6.410295 4.476840 29 C 4.427674 3.707440 5.187068 8.121746 7.352843 30 H 2.766583 2.730846 4.382570 6.540370 6.869404 31 C 5.231744 4.177654 5.481072 8.702575 7.253841 32 H 5.927409 4.549944 5.511464 8.791685 6.502498 33 H 5.082441 4.586560 6.007291 8.848722 8.296287 34 H 3.851656 3.065239 1.001947 5.287463 2.353924 35 Cl 5.519271 4.402157 2.972588 7.059134 3.009811 36 H 2.169444 3.046461 2.561744 3.565361 4.766869 37 O 6.541825 5.493180 6.666548 10.016707 8.315290 38 C 7.257048 6.413518 7.613176 10.905752 9.487216 39 H 8.285799 7.374950 8.495167 11.889547 10.221869 40 H 7.141674 6.425858 7.934022 10.856955 9.922513 41 H 7.159392 6.422240 7.359627 10.820360 9.365221 16 17 18 19 20 16 H 0.000000 17 H 7.447206 0.000000 18 H 5.790472 1.768657 0.000000 19 H 6.752707 2.772353 2.390521 0.000000 20 H 7.167948 2.450376 3.056458 3.764125 0.000000 21 H 2.479548 6.452167 4.763077 4.995378 6.628464 22 H 7.843299 2.406949 3.044934 1.774915 2.793803 23 H 4.987035 3.358704 2.511330 4.594613 3.063450 24 C 6.898124 3.618713 3.792702 5.673062 2.724211 25 C 6.907120 4.715658 4.639778 6.773798 4.135277 26 C 8.178139 3.915909 4.622682 6.147193 2.686610 27 C 8.113817 5.728659 5.887657 7.988485 5.095518 28 H 6.101602 4.991318 4.536685 6.785415 4.637306 29 C 9.225910 5.093810 5.879190 7.467734 4.010074 30 H 8.452430 3.576037 4.519733 5.651962 2.046409 31 C 9.205752 5.896581 6.427925 8.304622 5.052335 32 H 8.386870 6.636115 6.664087 8.861816 6.127471 33 H 10.186518 5.628941 6.624632 7.996385 4.470038 34 H 4.605077 5.825617 5.042398 6.535819 4.381203 35 Cl 5.417011 7.279314 6.541927 8.321154 5.994996 36 H 5.815121 4.156670 3.811784 4.010129 2.327312 37 O 10.339610 7.116499 7.707643 9.591205 6.311856 38 C 11.546068 7.743230 8.574278 10.253406 6.827973 39 H 12.316920 8.746126 9.538985 11.285577 7.892757 40 H 11.851483 7.345773 8.357602 9.943286 6.649170 41 H 11.513925 7.872650 8.702586 10.236573 6.638276 21 22 23 24 25 21 H 0.000000 22 H 6.402000 0.000000 23 H 5.123196 4.793904 0.000000 24 C 7.154754 5.210175 2.098084 0.000000 25 C 7.552539 6.518012 2.559569 1.429575 0.000000 26 C 8.306725 5.274976 3.414578 1.425134 2.447693 27 C 8.891706 7.574778 3.918082 2.430032 1.360694 28 H 6.914341 6.808100 2.295425 2.166316 1.079828 29 C 9.546320 6.536932 4.528699 2.430803 2.805842 30 H 8.323916 4.542304 3.796823 2.173906 3.430698 31 C 9.817133 7.593760 4.732675 2.798456 2.397896 32 H 9.376453 8.560558 4.614003 3.421481 2.136859 33 H 10.419692 6.869875 5.488113 3.407723 3.883361 34 H 5.700684 6.555254 2.846724 3.413138 3.513625 35 Cl 7.059199 8.350471 4.084145 4.245250 3.662685 36 H 5.372391 3.612875 3.481513 4.012469 5.156732 37 O 11.071810 8.831572 6.007157 4.115391 3.561667 38 C 12.159919 9.279987 7.078609 5.049875 4.791179 39 H 13.047604 10.345136 7.971859 5.998366 5.572281 40 H 12.257174 8.900949 7.155272 5.108934 5.030036 41 H 12.139061 9.169840 7.161253 5.107015 5.023857 26 27 28 29 30 26 C 0.000000 27 C 2.804399 0.000000 28 H 3.423037 2.120040 0.000000 29 C 1.365064 2.455895 3.885313 0.000000 30 H 1.079047 3.883445 4.321822 2.110658 0.000000 31 C 2.401109 1.412667 3.382761 1.415296 3.378023 32 H 3.883282 1.079712 2.472687 3.421665 4.962277 33 H 2.120469 3.433279 4.962848 1.077588 2.426917 34 H 4.381593 4.486641 3.269158 5.197424 4.797525 35 Cl 5.180291 4.179738 3.275476 5.561215 5.883632 36 H 4.373890 6.264466 5.336430 5.638068 3.945686 37 O 3.629516 2.312986 4.431135 2.412447 4.514786 38 C 4.200128 3.661117 5.745057 2.836349 4.845234 39 H 5.243791 4.325921 6.445633 3.887544 5.923241 40 H 4.131430 4.032529 6.024657 2.825421 4.645984 41 H 4.131725 4.027262 6.010537 2.826901 4.648004 31 32 33 34 35 31 C 0.000000 32 H 2.148919 0.000000 33 H 2.171293 4.309808 0.000000 34 H 5.245555 4.994006 6.071632 0.000000 35 Cl 5.120567 4.272966 6.466504 1.974591 0.000000 36 H 6.478452 7.173612 6.171855 3.542925 5.480969 37 O 1.319206 2.510961 2.701831 6.335502 5.914946 38 C 2.395627 3.951133 2.536040 7.370912 7.078972 39 H 3.239246 4.370612 3.615954 8.169967 7.666174 40 H 2.720486 4.448810 2.337374 7.808666 7.728224 41 H 2.719198 4.438568 2.342581 7.143954 6.931222 36 37 38 39 40 36 H 0.000000 37 O 7.735892 0.000000 38 C 8.368810 1.440289 0.000000 39 H 9.391422 2.017131 1.083706 0.000000 40 H 8.420321 2.084845 1.088230 1.780671 0.000000 41 H 8.018187 2.084491 1.088253 1.780619 1.789680 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3900375 0.1571283 0.1199971 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1897.8327483366 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1897.7411198890 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53856 LenP2D= 109209. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.88D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000208 -0.000478 0.000483 Rot= 1.000000 0.000934 0.000036 -0.000099 Ang= 0.11 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26036748. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 2939 744. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-15 for 2939 744. Error on total polarization charges = 0.01959 SCF Done: E(RB3LYP) = -1383.68782602 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.54222258D+02 **** Warning!!: The smallest alpha delta epsilon is 0.95611970D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53856 LenP2D= 109209. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 39 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 42 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 120 vectors produced by pass 0 Test12= 7.35D-14 1.00D-09 XBig12= 1.36D-01 1.70D-01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 7.35D-14 1.00D-09 XBig12= 3.05D-02 4.17D-02. 120 vectors produced by pass 2 Test12= 7.35D-14 1.00D-09 XBig12= 4.10D-04 2.02D-03. 120 vectors produced by pass 3 Test12= 7.35D-14 1.00D-09 XBig12= 2.49D-06 1.39D-04. 120 vectors produced by pass 4 Test12= 7.35D-14 1.00D-09 XBig12= 7.44D-09 8.27D-06. 119 vectors produced by pass 5 Test12= 7.35D-14 1.00D-09 XBig12= 2.33D-11 3.78D-07. 46 vectors produced by pass 6 Test12= 7.35D-14 1.00D-09 XBig12= 5.26D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 765 with 126 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41712 -19.20882 -19.14851 -19.14192 -10.29535 Alpha occ. eigenvalues -- -10.25651 -10.24758 -10.24227 -10.23734 -10.22783 Alpha occ. eigenvalues -- -10.22686 -10.22167 -10.22102 -10.21351 -10.21135 Alpha occ. eigenvalues -- -10.20517 -10.19529 -10.18264 -10.17883 -10.17849 Alpha occ. eigenvalues -- -10.17332 -10.17173 -9.34989 -7.10620 -7.10550 Alpha occ. eigenvalues -- -7.10545 -1.12146 -1.05814 -1.05325 -0.90603 Alpha occ. eigenvalues -- -0.86235 -0.85148 -0.80390 -0.79780 -0.78583 Alpha occ. eigenvalues -- -0.75514 -0.74458 -0.73129 -0.70911 -0.69084 Alpha occ. eigenvalues -- -0.65808 -0.63801 -0.62930 -0.61272 -0.60616 Alpha occ. eigenvalues -- -0.57858 -0.57134 -0.54699 -0.54561 -0.52853 Alpha occ. eigenvalues -- -0.51485 -0.50468 -0.49811 -0.48651 -0.47958 Alpha occ. eigenvalues -- -0.47779 -0.46748 -0.45245 -0.44632 -0.44336 Alpha occ. eigenvalues -- -0.43375 -0.43193 -0.42810 -0.42063 -0.41529 Alpha occ. eigenvalues -- -0.40237 -0.39571 -0.38847 -0.37746 -0.37352 Alpha occ. eigenvalues -- -0.36877 -0.36197 -0.35781 -0.34687 -0.34235 Alpha occ. eigenvalues -- -0.34056 -0.30272 -0.28394 -0.27534 -0.25956 Alpha occ. eigenvalues -- -0.25561 -0.25006 -0.24914 -0.23165 Alpha virt. eigenvalues -- -0.13603 -0.04364 -0.01946 -0.00747 -0.00391 Alpha virt. eigenvalues -- 0.03293 0.04150 0.04571 0.05009 0.05586 Alpha virt. eigenvalues -- 0.06582 0.07359 0.07626 0.08417 0.08529 Alpha virt. eigenvalues -- 0.09256 0.09603 0.09859 0.10484 0.10993 Alpha virt. eigenvalues -- 0.11243 0.11568 0.12178 0.12411 0.13029 Alpha virt. eigenvalues -- 0.13321 0.14251 0.14333 0.15070 0.15854 Alpha virt. eigenvalues -- 0.16667 0.16902 0.17316 0.17858 0.18428 Alpha virt. eigenvalues -- 0.18792 0.19583 0.19916 0.20181 0.20384 Alpha virt. eigenvalues -- 0.21048 0.21294 0.21414 0.21982 0.22742 Alpha virt. eigenvalues -- 0.22831 0.23275 0.23690 0.24426 0.24728 Alpha virt. eigenvalues -- 0.25015 0.25720 0.26295 0.26942 0.27283 Alpha virt. eigenvalues -- 0.27704 0.28004 0.28448 0.29206 0.29424 Alpha virt. eigenvalues -- 0.30211 0.30514 0.31095 0.31892 0.32506 Alpha virt. eigenvalues -- 0.32586 0.33331 0.33447 0.33887 0.34051 Alpha virt. eigenvalues -- 0.34770 0.35077 0.35262 0.35367 0.36219 Alpha virt. eigenvalues -- 0.36461 0.36841 0.37246 0.37806 0.38129 Alpha virt. eigenvalues -- 0.38511 0.38946 0.39344 0.39525 0.40036 Alpha virt. eigenvalues -- 0.40202 0.40422 0.40659 0.41114 0.41530 Alpha virt. eigenvalues -- 0.42160 0.42431 0.42967 0.43024 0.43454 Alpha virt. eigenvalues -- 0.44077 0.44388 0.44960 0.45032 0.45364 Alpha virt. eigenvalues -- 0.45567 0.46122 0.46330 0.46712 0.47310 Alpha virt. eigenvalues -- 0.47526 0.47857 0.48001 0.48329 0.48891 Alpha virt. eigenvalues -- 0.49266 0.49391 0.50351 0.50416 0.51176 Alpha virt. eigenvalues -- 0.51738 0.51972 0.52701 0.53580 0.54090 Alpha virt. eigenvalues -- 0.54270 0.55222 0.55788 0.57268 0.58069 Alpha virt. eigenvalues -- 0.58413 0.58515 0.59475 0.59876 0.60382 Alpha virt. eigenvalues -- 0.60712 0.61355 0.61807 0.61853 0.62593 Alpha virt. eigenvalues -- 0.63340 0.64193 0.64563 0.65124 0.66000 Alpha virt. eigenvalues -- 0.66375 0.67188 0.67346 0.67576 0.67871 Alpha virt. eigenvalues -- 0.68215 0.69005 0.69394 0.71062 0.71331 Alpha virt. eigenvalues -- 0.71855 0.72294 0.73152 0.73500 0.74073 Alpha virt. eigenvalues -- 0.74638 0.75205 0.75642 0.76446 0.77185 Alpha virt. eigenvalues -- 0.77396 0.78115 0.78916 0.79222 0.79579 Alpha virt. eigenvalues -- 0.80149 0.81263 0.81515 0.82167 0.83044 Alpha virt. eigenvalues -- 0.83481 0.84490 0.85001 0.86137 0.86548 Alpha virt. eigenvalues -- 0.87252 0.87563 0.88297 0.89008 0.89678 Alpha virt. eigenvalues -- 0.90625 0.91004 0.91815 0.92131 0.92706 Alpha virt. eigenvalues -- 0.92913 0.93814 0.94810 0.95069 0.95417 Alpha virt. eigenvalues -- 0.95691 0.96097 0.96681 0.97348 0.97716 Alpha virt. eigenvalues -- 0.98098 0.99372 0.99459 0.99735 1.00283 Alpha virt. eigenvalues -- 1.00823 1.01302 1.01807 1.02797 1.03148 Alpha virt. eigenvalues -- 1.04203 1.04527 1.04970 1.05504 1.06366 Alpha virt. eigenvalues -- 1.06904 1.07849 1.08012 1.08439 1.08996 Alpha virt. eigenvalues -- 1.09565 1.10707 1.10998 1.11699 1.12881 Alpha virt. eigenvalues -- 1.13099 1.14406 1.15492 1.15789 1.16719 Alpha virt. eigenvalues -- 1.16955 1.17434 1.17990 1.18550 1.19071 Alpha virt. eigenvalues -- 1.19278 1.20172 1.20703 1.21433 1.21838 Alpha virt. eigenvalues -- 1.22318 1.23476 1.23722 1.24894 1.25334 Alpha virt. eigenvalues -- 1.25646 1.26905 1.27381 1.27794 1.29023 Alpha virt. eigenvalues -- 1.29648 1.30194 1.30421 1.31258 1.31727 Alpha virt. eigenvalues -- 1.32186 1.33014 1.33344 1.34043 1.34510 Alpha virt. eigenvalues -- 1.35010 1.35245 1.35456 1.36331 1.36755 Alpha virt. eigenvalues -- 1.37980 1.38309 1.38843 1.39151 1.39515 Alpha virt. eigenvalues -- 1.39962 1.40330 1.41546 1.42170 1.43085 Alpha virt. eigenvalues -- 1.43659 1.44011 1.44578 1.45023 1.45276 Alpha virt. eigenvalues -- 1.45776 1.47316 1.47477 1.48073 1.49221 Alpha virt. eigenvalues -- 1.49479 1.50322 1.50621 1.51390 1.52223 Alpha virt. eigenvalues -- 1.52476 1.52646 1.53182 1.54323 1.55127 Alpha virt. eigenvalues -- 1.55507 1.56505 1.57088 1.57511 1.58533 Alpha virt. eigenvalues -- 1.59127 1.59804 1.60033 1.61672 1.62567 Alpha virt. eigenvalues -- 1.63410 1.63765 1.64287 1.65188 1.65554 Alpha virt. eigenvalues -- 1.66415 1.67208 1.67694 1.67925 1.69584 Alpha virt. eigenvalues -- 1.70581 1.72221 1.72776 1.73309 1.74229 Alpha virt. eigenvalues -- 1.74811 1.76211 1.77427 1.78165 1.79241 Alpha virt. eigenvalues -- 1.79989 1.81199 1.81301 1.82692 1.83402 Alpha virt. eigenvalues -- 1.84071 1.84338 1.85274 1.85876 1.86706 Alpha virt. eigenvalues -- 1.87332 1.87722 1.88617 1.89976 1.90139 Alpha virt. eigenvalues -- 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eigenvalues -- 2.61842 2.62626 2.62743 2.63776 2.63972 Alpha virt. eigenvalues -- 2.66185 2.66255 2.67169 2.67563 2.68366 Alpha virt. eigenvalues -- 2.69314 2.70502 2.70569 2.71426 2.72080 Alpha virt. eigenvalues -- 2.72344 2.73303 2.73539 2.74160 2.75750 Alpha virt. eigenvalues -- 2.75875 2.76396 2.76520 2.76897 2.77901 Alpha virt. eigenvalues -- 2.78640 2.78716 2.79930 2.80153 2.81182 Alpha virt. eigenvalues -- 2.82205 2.82737 2.83706 2.84033 2.84550 Alpha virt. eigenvalues -- 2.85271 2.85436 2.86204 2.86490 2.87218 Alpha virt. eigenvalues -- 2.87860 2.88987 2.89131 2.89401 2.90962 Alpha virt. eigenvalues -- 2.91581 2.92086 2.92839 2.93206 2.93443 Alpha virt. eigenvalues -- 2.95225 2.95674 2.95813 2.96320 2.97402 Alpha virt. eigenvalues -- 2.98038 2.98142 2.98660 2.99433 3.00240 Alpha virt. eigenvalues -- 3.01018 3.01154 3.01583 3.02406 3.02972 Alpha virt. eigenvalues -- 3.03101 3.03559 3.04357 3.04750 3.05233 Alpha virt. eigenvalues -- 3.05850 3.06156 3.06841 3.07113 3.07470 Alpha virt. eigenvalues -- 3.08671 3.09630 3.10119 3.10300 3.11113 Alpha virt. eigenvalues -- 3.12152 3.12634 3.13308 3.13443 3.13813 Alpha virt. eigenvalues -- 3.15195 3.15340 3.15962 3.16307 3.16557 Alpha virt. eigenvalues -- 3.17543 3.17701 3.18892 3.19550 3.20191 Alpha virt. eigenvalues -- 3.20483 3.21335 3.22031 3.22842 3.23280 Alpha virt. eigenvalues -- 3.23811 3.24738 3.24895 3.25535 3.26469 Alpha virt. eigenvalues -- 3.26828 3.27384 3.27666 3.28325 3.28432 Alpha virt. eigenvalues -- 3.29092 3.29418 3.30809 3.31009 3.31461 Alpha virt. eigenvalues -- 3.32542 3.33870 3.34388 3.35073 3.35304 Alpha virt. eigenvalues -- 3.35744 3.36910 3.37238 3.37842 3.38222 Alpha virt. eigenvalues -- 3.38553 3.38897 3.40144 3.41170 3.41611 Alpha virt. eigenvalues -- 3.42417 3.42928 3.43678 3.44683 3.44959 Alpha virt. eigenvalues -- 3.45045 3.45592 3.45850 3.46106 3.47415 Alpha virt. eigenvalues -- 3.48368 3.48906 3.49481 3.50107 3.50937 Alpha virt. eigenvalues -- 3.51063 3.51275 3.52324 3.52401 3.53084 Alpha virt. eigenvalues -- 3.53792 3.54668 3.55126 3.56312 3.56616 Alpha virt. eigenvalues -- 3.57466 3.58620 3.59417 3.59576 3.60268 Alpha virt. eigenvalues -- 3.61486 3.62036 3.63470 3.63556 3.64284 Alpha virt. eigenvalues -- 3.64767 3.66559 3.67438 3.67555 3.67701 Alpha virt. eigenvalues -- 3.68530 3.69269 3.70682 3.71250 3.72152 Alpha virt. eigenvalues -- 3.72243 3.73064 3.73549 3.74282 3.75464 Alpha virt. eigenvalues -- 3.76368 3.76923 3.77287 3.77709 3.78292 Alpha virt. eigenvalues -- 3.79630 3.79811 3.80173 3.80951 3.81517 Alpha virt. eigenvalues -- 3.82052 3.82398 3.83058 3.84257 3.85079 Alpha virt. eigenvalues -- 3.85434 3.86121 3.86335 3.86688 3.86962 Alpha virt. eigenvalues -- 3.88039 3.88629 3.88871 3.90186 3.90301 Alpha virt. eigenvalues -- 3.91173 3.91594 3.91890 3.92811 3.94320 Alpha virt. eigenvalues -- 3.95259 3.96022 3.96968 3.97564 3.97877 Alpha virt. eigenvalues -- 3.98524 3.99066 3.99378 4.00709 4.01731 Alpha virt. eigenvalues -- 4.02628 4.03119 4.04675 4.05156 4.05637 Alpha virt. eigenvalues -- 4.06337 4.07836 4.08177 4.09093 4.09247 Alpha virt. eigenvalues -- 4.09482 4.10324 4.10923 4.11801 4.12021 Alpha virt. eigenvalues -- 4.13064 4.13568 4.14294 4.15192 4.15701 Alpha virt. eigenvalues -- 4.16238 4.18485 4.18853 4.19090 4.19629 Alpha virt. eigenvalues -- 4.20633 4.20924 4.21229 4.22039 4.22753 Alpha virt. eigenvalues -- 4.22983 4.23802 4.24368 4.24565 4.25450 Alpha virt. eigenvalues -- 4.25963 4.26941 4.27937 4.28570 4.28711 Alpha virt. eigenvalues -- 4.29003 4.29905 4.30208 4.31692 4.32818 Alpha virt. eigenvalues -- 4.33795 4.34159 4.35080 4.35829 4.37157 Alpha virt. eigenvalues -- 4.37803 4.38445 4.38697 4.40217 4.42462 Alpha virt. eigenvalues -- 4.43834 4.44034 4.45413 4.45571 4.47319 Alpha virt. eigenvalues -- 4.47837 4.48353 4.49060 4.50393 4.51859 Alpha virt. eigenvalues -- 4.52348 4.52816 4.53162 4.53871 4.54978 Alpha virt. eigenvalues -- 4.56610 4.58471 4.59625 4.60349 4.60956 Alpha virt. eigenvalues -- 4.61183 4.63597 4.65206 4.65856 4.66820 Alpha virt. eigenvalues -- 4.67885 4.68686 4.69269 4.69816 4.70435 Alpha virt. eigenvalues -- 4.70842 4.71310 4.72608 4.72684 4.73963 Alpha virt. eigenvalues -- 4.74534 4.75550 4.76747 4.77512 4.80120 Alpha virt. eigenvalues -- 4.81196 4.81486 4.82536 4.83382 4.84344 Alpha virt. eigenvalues -- 4.87326 4.88859 4.89824 4.90582 4.90703 Alpha virt. eigenvalues -- 4.92088 4.93532 4.94239 4.95798 4.96211 Alpha virt. eigenvalues -- 4.96340 4.97007 4.99407 4.99989 5.00272 Alpha virt. eigenvalues -- 5.02178 5.02487 5.04246 5.04702 5.06502 Alpha virt. eigenvalues -- 5.08113 5.09116 5.11118 5.11932 5.13587 Alpha virt. eigenvalues -- 5.14247 5.14737 5.16320 5.17559 5.18368 Alpha virt. eigenvalues -- 5.18723 5.18974 5.21374 5.23364 5.24839 Alpha virt. eigenvalues -- 5.25304 5.26024 5.26742 5.28551 5.29501 Alpha virt. eigenvalues -- 5.30366 5.30780 5.31731 5.32262 5.34438 Alpha virt. eigenvalues -- 5.35475 5.36394 5.37260 5.39339 5.40282 Alpha virt. eigenvalues -- 5.42181 5.42697 5.43774 5.45482 5.48222 Alpha virt. eigenvalues -- 5.50629 5.51913 5.52402 5.53875 5.54682 Alpha virt. eigenvalues -- 5.54791 5.55568 5.57192 5.58819 5.60261 Alpha virt. eigenvalues -- 5.62136 5.64051 5.64754 5.65952 5.68583 Alpha virt. eigenvalues -- 5.69629 5.71296 5.73251 5.75101 5.76642 Alpha virt. eigenvalues -- 5.79690 5.81569 5.84475 5.87657 5.89353 Alpha virt. eigenvalues -- 5.93001 5.95565 5.99842 6.01206 6.05888 Alpha virt. eigenvalues -- 6.07342 6.09561 6.09759 6.19249 6.20659 Alpha virt. eigenvalues -- 6.25452 6.31680 6.33184 6.42122 6.43360 Alpha virt. eigenvalues -- 6.49559 6.58327 6.66406 6.68202 6.78637 Alpha virt. eigenvalues -- 6.81367 6.84305 6.85792 6.90562 6.90782 Alpha virt. eigenvalues -- 6.91961 6.92675 7.15690 7.17297 7.25599 Alpha virt. eigenvalues -- 7.28406 7.41095 7.47036 7.48478 7.57363 Alpha virt. eigenvalues -- 8.13103 8.13528 8.16988 8.19859 8.27331 Alpha virt. eigenvalues -- 10.78410 10.82176 10.96674 22.67306 22.79841 Alpha virt. eigenvalues -- 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-0.023310 0.001108 0.000632 -0.001301 13 O 0.004629 -0.167936 0.379253 -0.079321 0.012284 -0.001923 14 H 0.439323 -0.067340 0.016753 -0.007427 0.013455 -0.035307 15 H -0.014071 0.046458 -0.114103 0.454884 -0.079737 0.025411 16 H 0.009837 -0.004729 0.012237 -0.037833 0.427551 -0.038068 17 H -0.000230 0.000621 -0.000014 -0.000015 0.000004 -0.000011 18 H 0.000995 0.000918 0.002333 -0.000018 -0.000091 0.000687 19 H -0.003304 0.011623 -0.000547 0.000076 -0.000086 -0.000502 20 H -0.001154 0.011775 -0.000599 0.000114 -0.000012 0.000033 21 H -0.044099 0.012258 -0.004965 0.012215 -0.039862 0.433994 22 H 0.000908 -0.002698 0.000364 -0.000018 0.000007 0.000030 23 H -0.002911 0.016205 -0.011413 0.006444 -0.001329 0.001170 24 C 0.002028 -0.036589 0.026656 -0.002574 0.000958 -0.000696 25 C -0.000161 0.000796 -0.001586 0.000094 -0.000046 0.000057 26 C -0.000059 0.000313 0.001124 0.000343 -0.000036 0.000011 27 C 0.000048 -0.000875 0.000367 -0.000348 0.000074 -0.000020 28 H -0.000076 -0.000558 0.000469 0.001621 -0.000187 0.000035 29 C 0.000015 -0.000193 -0.000008 -0.000054 0.000005 -0.000002 30 H 0.000012 -0.000184 0.000099 0.000011 -0.000001 0.000001 31 C -0.000005 0.000083 0.000032 0.000039 -0.000004 0.000001 32 H 0.000000 -0.000004 -0.000001 -0.000004 0.000001 -0.000000 33 H 0.000000 0.000000 -0.000001 -0.000000 0.000000 -0.000000 34 H 0.001349 0.008215 -0.027457 -0.014725 0.004660 -0.000987 35 Cl -0.000552 0.001150 -0.006262 -0.006355 -0.006246 0.000664 36 H 0.002668 -0.065860 0.000793 0.000601 -0.000447 0.000463 37 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 40 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.057472 0.034456 -0.013994 0.008345 0.040436 -0.012048 2 C 0.263184 -0.125090 0.036568 -0.046879 -0.067282 0.015862 3 C -0.087982 0.007956 0.002597 0.002891 -0.036406 -0.023310 4 C 0.010914 -0.000642 0.000253 -0.001082 -0.000698 0.001108 5 C -0.005862 0.000527 -0.000232 0.000632 -0.000843 0.000632 6 C 0.008043 0.001257 -0.000617 -0.000493 0.002463 -0.001301 7 C 4.789794 0.326987 -0.049202 -0.015789 0.277315 -0.043233 8 O 0.326987 8.044526 0.282042 -0.065466 -0.071864 0.010327 9 C -0.049202 0.282042 4.744274 0.268831 -0.069997 0.006219 10 C -0.015789 -0.065466 0.268831 5.009955 0.305649 -0.028601 11 C 0.277315 -0.071864 -0.069997 0.305649 5.091301 0.139046 12 C -0.043233 0.010327 0.006219 -0.028601 0.139046 5.555890 13 O 0.010803 -0.000134 0.000170 0.001284 0.016422 -0.009165 14 H -0.009018 0.023127 -0.003707 0.000882 0.003632 -0.000294 15 H -0.000661 0.000009 -0.000002 -0.000026 0.000390 0.000506 16 H 0.000185 0.000001 0.000000 0.000002 -0.000021 0.000004 17 H 0.007994 0.004174 -0.021871 0.411616 -0.027547 -0.000540 18 H -0.017855 0.004961 -0.031022 0.421915 -0.022693 -0.002242 19 H 0.016327 -0.050379 0.420697 -0.036690 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-0.044099 0.000908 -0.002911 0.002028 2 C 0.011623 0.011775 0.012258 -0.002698 0.016205 -0.036589 3 C -0.000547 -0.000599 -0.004965 0.000364 -0.011413 0.026656 4 C 0.000076 0.000114 0.012215 -0.000018 0.006444 -0.002574 5 C -0.000086 -0.000012 -0.039862 0.000007 -0.001329 0.000958 6 C -0.000502 0.000033 0.433994 0.000030 0.001170 -0.000696 7 C 0.016327 -0.018734 -0.000322 -0.023958 -0.007684 0.017952 8 O -0.050379 0.008542 -0.000128 -0.036251 -0.000155 -0.000326 9 C 0.420697 0.005261 0.000039 0.413321 0.000053 0.001137 10 C -0.036690 -0.040154 -0.000031 -0.029199 -0.006322 0.005447 11 C -0.005429 0.442152 -0.000000 0.019931 -0.034408 -0.036929 12 C -0.000160 -0.048487 -0.000003 -0.000423 0.413522 0.153778 13 O 0.000008 -0.000572 0.000012 -0.000007 -0.017727 0.008868 14 H -0.005465 -0.000173 -0.003991 0.000987 -0.000109 0.000112 15 H 0.000000 -0.000002 0.000014 0.000000 0.000309 -0.001237 16 H -0.000000 -0.000000 -0.003881 0.000000 -0.000007 0.000013 17 H 0.003845 -0.004566 0.000001 -0.008139 0.000148 0.000335 18 H -0.014090 0.004277 -0.000015 0.007372 0.001101 0.000045 19 H 0.621530 0.000915 0.000036 -0.052726 -0.000041 -0.000074 20 H 0.000915 0.574216 0.000000 -0.001878 0.002269 -0.001095 21 H 0.000036 0.000000 0.493224 -0.000001 0.000002 -0.000004 22 H -0.052726 -0.001878 -0.000001 0.610870 0.000014 -0.000014 23 H -0.000041 0.002269 0.000002 0.000014 0.479538 -0.014187 24 C -0.000074 -0.001095 -0.000004 -0.000014 -0.014187 5.505506 25 C -0.000003 0.001041 0.000000 0.000008 -0.010599 0.059906 26 C -0.000037 -0.005846 -0.000000 0.000122 0.010856 0.262662 27 C 0.000000 -0.000198 -0.000000 -0.000001 -0.000180 0.205458 28 H -0.000000 0.000007 0.000000 0.000000 0.002191 -0.063381 29 C -0.000003 0.000208 -0.000000 0.000030 -0.000875 0.067340 30 H -0.000027 0.000566 -0.000000 0.000192 0.000109 -0.018946 31 C -0.000000 -0.000049 0.000000 0.000001 0.000183 -0.184948 32 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000057 0.016484 33 H 0.000000 0.000040 -0.000000 -0.000000 0.000004 0.008409 34 H -0.000001 -0.000108 -0.000008 0.000001 -0.000392 0.001435 35 Cl 0.000000 0.000004 0.000002 -0.000000 -0.000496 0.020077 36 H -0.001259 -0.009816 0.000014 0.001201 0.000550 0.000695 37 O -0.000000 -0.000000 0.000000 0.000000 0.000001 -0.002059 38 C -0.000000 0.000001 0.000000 0.000000 0.000000 0.000613 39 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000078 40 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000329 41 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000201 25 26 27 28 29 30 1 C -0.000161 -0.000059 0.000048 -0.000076 0.000015 0.000012 2 C 0.000796 0.000313 -0.000875 -0.000558 -0.000193 -0.000184 3 C -0.001586 0.001124 0.000367 0.000469 -0.000008 0.000099 4 C 0.000094 0.000343 -0.000348 0.001621 -0.000054 0.000011 5 C -0.000046 -0.000036 0.000074 -0.000187 0.000005 -0.000001 6 C 0.000057 0.000011 -0.000020 0.000035 -0.000002 0.000001 7 C -0.000310 -0.003332 0.000067 0.000182 -0.000387 -0.001265 8 O 0.000058 -0.000096 -0.000000 0.000002 -0.000007 -0.000161 9 C 0.000039 -0.000375 -0.000004 0.000014 -0.000074 -0.000079 10 C 0.001824 -0.001361 -0.000018 0.000169 0.000414 0.000234 11 C 0.018491 -0.020116 -0.004674 0.002040 -0.002219 0.001306 12 C -0.050229 -0.101078 -0.018793 -0.017375 0.018727 -0.006061 13 O 0.007305 -0.003141 0.000269 -0.000176 -0.000144 -0.000038 14 H -0.000003 0.000004 0.000000 0.000001 0.000000 0.000001 15 H 0.000470 0.000033 -0.000205 0.000099 -0.000008 0.000001 16 H -0.000002 -0.000000 0.000000 -0.000002 0.000000 -0.000000 17 H 0.000210 0.000177 -0.000012 0.000003 -0.000160 0.000029 18 H 0.000142 0.000424 -0.000041 0.000019 0.000051 0.000054 19 H -0.000003 -0.000037 0.000000 -0.000000 -0.000003 -0.000027 20 H 0.001041 -0.005846 -0.000198 0.000007 0.000208 0.000566 21 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000008 0.000122 -0.000001 0.000000 0.000030 0.000192 23 H -0.010599 0.010856 -0.000180 0.002191 -0.000875 0.000109 24 C 0.059906 0.262662 0.205458 -0.063381 0.067340 -0.018946 25 C 5.414258 0.088631 0.122847 0.441809 -0.144942 0.005413 26 C 0.088631 5.283812 -0.167175 0.017124 0.230108 0.404961 27 C 0.122847 -0.167175 5.406813 -0.059057 0.144083 -0.000264 28 H 0.441809 0.017124 -0.059057 0.511355 -0.007804 -0.000060 29 C -0.144942 0.230108 0.144083 -0.007804 5.327752 -0.009200 30 H 0.005413 0.404961 -0.000264 -0.000060 -0.009200 0.461956 31 C 0.181424 0.168286 0.121483 0.025300 0.156820 0.002072 32 H -0.039770 -0.007284 0.449172 -0.008608 0.017521 0.000045 33 H -0.001188 -0.024002 0.004999 -0.000010 0.431868 -0.002823 34 H -0.002280 -0.000523 0.001933 -0.001835 0.000275 0.000001 35 Cl -0.048694 -0.000565 0.025246 0.028509 0.001149 -0.000008 36 H -0.000140 0.001257 -0.000014 -0.000004 0.000051 0.000366 37 O 0.001180 0.013481 -0.049051 -0.000142 -0.081678 -0.000059 38 C -0.000172 -0.005628 0.001575 0.000027 -0.007801 -0.000059 39 H 0.000114 0.000504 -0.001110 0.000000 -0.000885 0.000002 40 H -0.000311 -0.002365 0.002378 -0.000002 0.004128 -0.000024 41 H -0.000149 -0.001577 0.001605 -0.000002 0.003816 -0.000006 31 32 33 34 35 36 1 C -0.000005 0.000000 0.000000 0.001349 -0.000552 0.002668 2 C 0.000083 -0.000004 0.000000 0.008215 0.001150 -0.065860 3 C 0.000032 -0.000001 -0.000001 -0.027457 -0.006262 0.000793 4 C 0.000039 -0.000004 -0.000000 -0.014725 -0.006355 0.000601 5 C -0.000004 0.000001 0.000000 0.004660 -0.006246 -0.000447 6 C 0.000001 -0.000000 -0.000000 -0.000987 0.000664 0.000463 7 C 0.000002 -0.000001 0.000003 -0.004911 0.000939 0.381877 8 O -0.000000 -0.000000 0.000000 -0.000002 -0.000000 -0.023111 9 C -0.000002 0.000000 0.000001 -0.000011 0.000002 0.002967 10 C 0.000093 -0.000002 -0.000009 -0.000014 0.000003 0.008405 11 C 0.000537 -0.000001 0.000107 -0.000754 0.000568 0.001066 12 C -0.006363 -0.000502 -0.000543 0.004446 -0.014284 -0.002869 13 O 0.000119 -0.000003 -0.000000 0.319367 -0.053321 0.008189 14 H -0.000000 0.000000 0.000000 0.000040 -0.000002 0.000852 15 H 0.000016 -0.000004 -0.000000 -0.000553 0.041709 0.000083 16 H -0.000000 0.000000 0.000000 -0.000003 -0.000191 0.000000 17 H -0.000007 0.000000 0.000002 -0.000001 0.000000 -0.000409 18 H 0.000009 -0.000000 -0.000000 0.000006 -0.000001 0.000134 19 H -0.000000 0.000000 0.000000 -0.000001 0.000000 -0.001259 20 H -0.000049 -0.000000 0.000040 -0.000108 0.000004 -0.009816 21 H 0.000000 -0.000000 -0.000000 -0.000008 0.000002 0.000014 22 H 0.000001 -0.000000 -0.000000 0.000001 -0.000000 0.001201 23 H 0.000183 -0.000057 0.000004 -0.000392 -0.000496 0.000550 24 C -0.184948 0.016484 0.008409 0.001435 0.020077 0.000695 25 C 0.181424 -0.039770 -0.001188 -0.002280 -0.048694 -0.000140 26 C 0.168286 -0.007284 -0.024002 -0.000523 -0.000565 0.001257 27 C 0.121483 0.449172 0.004999 0.001933 0.025246 -0.000014 28 H 0.025300 -0.008608 -0.000010 -0.001835 0.028509 -0.000004 29 C 0.156820 0.017521 0.431868 0.000275 0.001149 0.000051 30 H 0.002072 0.000045 -0.002823 0.000001 -0.000008 0.000366 31 C 5.002813 -0.076736 -0.038830 -0.000551 -0.004545 0.000007 32 H -0.076736 0.485333 0.000010 0.000043 0.001009 0.000000 33 H -0.038830 0.000010 0.469293 0.000002 0.000008 -0.000002 34 H -0.000551 0.000043 0.000002 0.393948 0.087805 0.000184 35 Cl -0.004545 0.001009 0.000008 0.087805 17.755882 0.000021 36 H 0.000007 0.000000 -0.000002 0.000184 0.000021 0.572075 37 O 0.405732 0.010496 -0.007648 0.000000 0.000002 0.000000 38 C -0.054456 -0.000463 0.003420 -0.000000 -0.000005 0.000000 39 H 0.003111 -0.000213 -0.000494 -0.000000 0.000000 0.000000 40 H -0.007801 0.000155 0.001300 0.000000 0.000000 0.000000 41 H -0.007754 0.000127 0.001136 -0.000000 -0.000000 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 0.000000 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 8 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 9 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 C -0.000000 0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000001 -0.000000 -0.000000 0.000001 12 C 0.000056 0.000064 -0.000001 0.000005 -0.000002 13 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 0.000000 0.000000 17 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 -0.000000 0.000000 0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.002059 0.000613 -0.000078 0.000329 0.000201 25 C 0.001180 -0.000172 0.000114 -0.000311 -0.000149 26 C 0.013481 -0.005628 0.000504 -0.002365 -0.001577 27 C -0.049051 0.001575 -0.001110 0.002378 0.001605 28 H -0.000142 0.000027 0.000000 -0.000002 -0.000002 29 C -0.081678 -0.007801 -0.000885 0.004128 0.003816 30 H -0.000059 -0.000059 0.000002 -0.000024 -0.000006 31 C 0.405732 -0.054456 0.003111 -0.007801 -0.007754 32 H 0.010496 -0.000463 -0.000213 0.000155 0.000127 33 H -0.007648 0.003420 -0.000494 0.001300 0.001136 34 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl 0.000002 -0.000005 0.000000 0.000000 -0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.807262 0.229655 -0.027087 -0.036239 -0.035927 38 C 0.229655 4.764341 0.404153 0.409204 0.409773 39 H -0.027087 0.404153 0.516406 -0.018678 -0.018529 40 H -0.036239 0.409204 -0.018678 0.538600 -0.031382 41 H -0.035927 0.409773 -0.018529 -0.031382 0.536812 Mulliken charges: 1 1 C -0.181761 2 C -0.041980 3 C 0.129414 4 C -0.168233 5 C -0.147226 6 C -0.175602 7 C 0.235410 8 O -0.375138 9 C 0.006703 10 C -0.176457 11 C 0.039030 12 C 0.067713 13 O -0.390882 14 H 0.148087 15 H 0.107811 16 H 0.148436 17 H 0.112540 18 H 0.104495 19 H 0.095764 20 H 0.082020 21 H 0.145499 22 H 0.099953 23 H 0.174224 24 C -0.003306 25 C -0.045533 26 C -0.139638 27 C -0.186375 28 H 0.128302 29 C -0.147916 30 H 0.161836 31 C 0.313887 32 H 0.153256 33 H 0.154948 34 H 0.231406 35 Cl -0.823227 36 H 0.119410 37 O -0.227970 38 C -0.154244 39 H 0.142784 40 H 0.140701 41 H 0.141858 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033674 2 C -0.041980 3 C 0.129414 4 C -0.060422 5 C 0.001210 6 C -0.030103 7 C 0.354821 8 O -0.375138 9 C 0.202420 10 C 0.040579 11 C 0.121050 12 C 0.241937 13 O -0.159476 24 C -0.003306 25 C 0.082769 26 C 0.022198 27 C -0.033119 29 C 0.007032 31 C 0.313887 35 Cl -0.823227 37 O -0.227970 38 C 0.271100 APT charges: 1 1 C -0.786972 2 C -0.079781 3 C -0.335925 4 C -0.448482 5 C -0.706249 6 C -0.763450 7 C -0.278913 8 O -0.175592 9 C -1.041638 10 C -0.546528 11 C -0.359258 12 C 0.026467 13 O -0.523383 14 H 0.618685 15 H 0.451722 16 H 1.043434 17 H 0.399280 18 H 0.260446 19 H 0.678597 20 H 0.317357 21 H 1.088997 22 H 0.545320 23 H 0.317636 24 C -0.347097 25 C -0.535412 26 C -0.623663 27 C -0.514894 28 H 0.239911 29 C -0.422258 30 H 0.355048 31 C -0.039453 32 H 0.791991 33 H 0.827511 34 H 0.283044 35 Cl -0.729144 36 H 0.359294 37 O 0.326749 38 C -1.372926 39 H 1.209498 40 H 0.303659 41 H 0.186370 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.168287 2 C -0.079781 3 C -0.335925 4 C 0.003240 5 C 0.337186 6 C 0.325547 7 C 0.080381 8 O -0.175592 9 C 0.182279 10 C 0.113198 11 C -0.041901 12 C 0.344103 13 O -0.240338 24 C -0.347097 25 C -0.295501 26 C -0.268615 27 C 0.277097 29 C 0.405253 31 C -0.039453 35 Cl -0.729144 37 O 0.326749 38 C 0.326601 Electronic spatial extent (au): = 8865.1980 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.7685 Y= 17.2209 Z= 2.8092 Tot= 19.5278 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.5839 YY= -181.9588 ZZ= -136.8807 XY= -13.7032 XZ= 14.8985 YZ= -8.6502 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 47.8906 YY= -46.4843 ZZ= -1.4062 XY= -13.7032 XZ= 14.8985 YZ= -8.6502 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -371.1735 YYY= 443.5767 ZZZ= 23.7023 XYY= 35.4957 XXY= 93.7671 XXZ= 0.7488 XZZ= -30.5034 YZZ= 64.6763 YYZ= 40.7131 XYZ= 19.1209 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5936.3645 YYYY= -4171.5972 ZZZZ= -577.0421 XXXY= -170.3143 XXXZ= 421.6174 YYYX= -160.1331 YYYZ= -19.4832 ZZZX= -30.0416 ZZZY= 70.5846 XXYY= -1855.1820 XXZZ= -1421.1739 YYZZ= -661.3091 XXYZ= -15.7500 YYXZ= 24.4095 ZZXY= -6.4056 N-N= 1.897741119889D+03 E-N=-7.040850273999D+03 KE= 1.378345962020D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 597.863 32.113 368.021 29.429 -36.426 281.245 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53856 LenP2D= 109209. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002780 0.000005996 -0.000018213 2 6 0.000004018 -0.000004271 -0.000002770 3 6 0.000005830 -0.000000659 0.000008553 4 6 0.000018657 0.000010283 0.000012405 5 6 0.000012452 0.000021082 -0.000003426 6 6 0.000006021 0.000013649 -0.000014755 7 6 -0.000005491 -0.000002827 -0.000010420 8 8 -0.000054254 0.000057680 0.000044301 9 6 0.000047373 0.000001033 -0.000023570 10 6 0.000004565 -0.000017137 0.000002223 11 6 -0.000002969 -0.000001031 0.000006569 12 6 -0.000009030 -0.000004078 0.000002454 13 8 0.000004529 -0.000025977 0.000023910 14 1 -0.000006740 0.000002204 -0.000027162 15 1 0.000021740 0.000010666 0.000020699 16 1 0.000020420 0.000025446 0.000000139 17 1 0.000015506 -0.000015404 0.000011059 18 1 0.000000920 -0.000018399 -0.000001467 19 1 -0.000026590 -0.000069609 -0.000041729 20 1 -0.000001163 -0.000000167 0.000014159 21 1 0.000004374 0.000022822 -0.000026230 22 1 0.000054776 -0.000056690 0.000059273 23 1 -0.000011223 -0.000008145 -0.000001203 24 6 -0.000009161 -0.000004595 -0.000003846 25 6 -0.000011300 -0.000006535 -0.000012556 26 6 -0.000004184 0.000002344 -0.000000258 27 6 -0.000012035 -0.000004304 -0.000016937 28 1 -0.000013826 -0.000014173 -0.000021803 29 6 -0.000006485 0.000004503 -0.000002416 30 1 -0.000003665 0.000003558 0.000007436 31 6 -0.000008393 0.000002685 -0.000011938 32 1 -0.000012660 -0.000006148 -0.000025134 33 1 -0.000001434 0.000009856 0.000001748 34 1 0.000015348 -0.000000328 0.000023709 35 17 0.000019310 -0.000003837 0.000059999 36 1 -0.000016737 -0.000009513 0.000003455 37 8 -0.000012162 0.000010178 -0.000019907 38 6 -0.000004096 0.000019809 -0.000006902 39 1 -0.000007919 0.000019104 -0.000009169 40 1 -0.000002574 0.000004989 0.000001105 41 1 -0.000008967 0.000025940 -0.000001385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069609 RMS 0.000019801 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 40 Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09988 NET REACTION COORDINATE UP TO THIS POINT = 7.99282 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.044127 -0.139173 0.240218 2 6 0 2.827316 -0.292483 -0.413637 3 6 0 2.228709 -1.559597 -0.444675 4 6 0 2.834375 -2.646292 0.183250 5 6 0 4.049260 -2.469655 0.833792 6 6 0 4.658957 -1.219607 0.864328 7 6 0 2.117195 0.847485 -1.097260 8 8 0 2.919192 2.019197 -1.170847 9 6 0 2.519867 2.986303 -0.188009 10 6 0 1.412872 2.334323 0.636233 11 6 0 0.811276 1.336267 -0.382590 12 6 0 0.010651 0.317589 0.294610 13 8 0 1.036126 -1.644086 -1.082819 14 1 0 4.511125 0.835020 0.250636 15 1 0 2.345693 -3.610004 0.158209 16 1 0 4.519783 -3.314957 1.317955 17 1 0 0.674566 3.046539 0.994816 18 1 0 1.822670 1.795759 1.489684 19 1 0 3.381283 3.257787 0.422542 20 1 0 0.230890 1.887432 -1.117832 21 1 0 5.605476 -1.086304 1.369366 22 1 0 2.159812 3.876705 -0.706434 23 1 0 0.549101 -0.309296 0.993709 24 6 0 -1.357581 0.143959 0.244524 25 6 0 -1.946099 -0.877774 1.052889 26 6 0 -2.217946 0.923260 -0.582252 27 6 0 -3.289332 -1.094934 1.043624 28 1 0 -1.301275 -1.491605 1.663957 29 6 0 -3.565997 0.709186 -0.599535 30 1 0 -1.803880 1.699156 -1.207438 31 6 0 -4.119724 -0.304839 0.217910 32 1 0 -3.745281 -1.866467 1.645808 33 1 0 -4.199130 1.309664 -1.231804 34 1 0 0.539004 -2.479538 -0.840440 35 17 0 -0.602135 -3.997375 -0.299011 36 1 0 1.858267 0.552981 -2.114262 37 8 0 -5.408035 -0.584079 0.268917 38 6 0 -6.346545 0.153103 -0.537416 39 1 0 -7.316043 -0.272665 -0.306731 40 1 0 -6.327287 1.207807 -0.270090 41 1 0 -6.121301 0.021208 -1.593894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389841 0.000000 3 C 2.404666 1.401739 0.000000 4 C 2.784311 2.428321 1.393567 0.000000 5 C 2.404891 2.790932 2.403558 1.389371 0.000000 6 C 1.390995 2.418194 2.781221 2.414208 1.391144 7 C 2.544682 1.507029 2.496466 3.789529 4.297121 8 O 2.813387 2.434270 3.716430 4.858761 5.044345 9 C 3.503619 3.300888 4.562439 5.653572 5.757655 10 C 3.632976 3.162750 4.122689 5.199268 5.483409 11 C 3.607788 2.591950 3.224747 4.502652 5.142875 12 C 4.059620 2.967727 2.998358 4.095168 4.936578 13 O 3.614313 2.341580 1.355220 2.416826 3.665234 14 H 1.080392 2.132541 3.380394 3.864656 3.387368 15 H 3.864980 3.400723 2.140403 1.080823 2.158460 16 H 3.387236 3.872752 3.381889 2.138988 1.081824 17 H 4.698097 4.215108 5.069909 6.142616 6.468607 18 H 3.199999 2.998782 3.894229 4.739423 4.856094 19 H 3.465825 3.689239 5.028685 5.934182 5.780909 20 H 4.526832 3.462564 4.040598 5.387542 6.113346 21 H 2.147055 3.395206 3.862293 3.394030 2.149955 22 H 4.535865 4.232424 5.443036 6.617860 6.798426 23 H 3.579371 2.677904 2.540332 3.367621 4.116290 24 C 5.409125 4.258759 4.029712 5.036045 6.034248 25 C 6.090055 5.027799 4.487383 5.170769 6.206966 26 C 6.404591 5.192411 5.094728 6.233269 7.266012 27 C 7.438988 6.338842 5.734084 6.375479 7.469191 28 H 5.694684 4.774889 4.112389 4.541960 5.502180 29 C 7.703173 6.473975 6.224948 7.268889 8.375655 30 H 6.298758 5.103403 5.240521 6.506177 7.470265 31 C 8.165562 6.975699 6.505078 7.337785 8.473373 32 H 8.101487 7.065251 6.336628 6.785210 7.859903 33 H 8.498074 7.253084 7.083033 8.192811 9.305153 34 H 4.350978 3.194017 1.964186 2.518824 3.889093 35 Cl 6.063352 5.049802 3.738671 3.723923 5.025202 36 H 3.286432 2.132133 2.718038 4.057918 4.756868 37 O 9.462670 8.268732 7.731799 8.496904 9.659965 38 C 10.423828 9.185510 8.745108 9.625240 10.808877 39 H 11.374112 10.143942 9.632108 10.435763 11.631753 40 H 10.470960 9.277836 8.994114 9.949655 11.064132 41 H 10.330808 9.031564 8.575681 9.511988 10.748877 6 7 8 9 10 6 C 0.000000 7 C 3.818540 0.000000 8 O 4.202210 1.421803 0.000000 9 C 4.834542 2.358691 1.435522 0.000000 10 C 4.818663 2.389928 2.373572 1.526398 0.000000 11 C 4.784552 1.566871 2.351819 2.383225 1.547913 12 C 4.928924 2.579848 3.674594 3.694742 2.479949 13 O 4.134788 2.716034 4.119869 4.943953 4.350266 14 H 2.149410 2.747340 2.440726 2.964040 3.463490 15 H 3.400558 4.636553 5.812331 6.607682 6.036033 16 H 2.148404 5.378812 6.099937 6.780373 6.483210 17 H 5.838869 3.360624 3.283881 2.192678 1.086705 18 H 4.186648 2.770965 2.886297 2.172126 1.089204 19 H 4.677038 3.117254 2.070392 1.090189 2.184740 20 H 5.761114 2.154080 2.692051 2.703979 2.161837 21 H 1.081079 4.689551 4.828348 5.341584 5.460413 22 H 5.889433 3.054625 2.059775 1.091431 2.177066 23 H 4.211452 2.858183 3.965414 4.017629 2.804035 24 C 6.200178 3.790700 4.879609 4.827071 3.553385 25 C 6.616583 4.910195 6.083461 6.034548 4.666247 26 C 7.346855 4.366283 5.285614 5.182514 4.081500 27 C 7.951288 6.130816 7.290230 7.205567 5.834080 28 H 6.019781 4.978112 6.178526 6.171107 4.802139 29 C 8.573973 5.706621 6.640798 6.510941 5.381201 30 H 7.387805 4.014015 4.734044 4.625016 3.761656 31 C 8.849853 6.477398 7.541627 7.421628 6.144086 32 H 8.465244 7.018446 8.212620 8.134146 6.728478 33 H 9.447576 6.334641 7.153857 7.003253 6.002837 34 H 4.633322 3.691304 5.100302 5.850205 5.110525 35 Cl 6.062050 5.612898 7.025595 7.650554 6.710092 36 H 4.456224 1.089986 2.040927 3.173203 3.307080 37 O 10.104591 7.781061 8.842663 8.706782 7.428107 38 C 11.179011 8.510610 9.472983 9.314632 8.145165 39 H 12.069329 9.532347 10.524227 10.362436 9.158576 40 H 11.308263 8.492545 9.325615 9.024518 7.874041 41 H 11.126385 8.294708 9.268302 9.243272 8.190710 11 12 13 14 15 11 C 0.000000 12 C 1.461952 0.000000 13 O 3.069752 2.607120 0.000000 14 H 3.786965 4.530334 4.472100 0.000000 15 H 5.206966 4.571325 2.668324 4.945288 0.000000 16 H 6.186983 5.880042 4.548779 4.285038 2.481680 17 H 2.200220 2.894519 5.142883 4.490412 6.913909 18 H 2.177030 2.626138 4.366801 3.112241 5.591838 19 H 3.308385 4.474627 5.638637 2.678786 6.950459 20 H 1.086837 2.123184 3.622327 4.615267 6.026814 21 H 5.650005 5.867545 5.215678 2.478033 4.296761 22 H 2.894348 4.276481 5.646545 3.961882 7.538765 23 H 2.161205 1.082428 2.516113 4.190375 3.849738 24 C 2.553197 1.380115 3.269370 5.909256 5.273891 25 C 3.816503 2.415109 3.747286 6.728522 5.165754 26 C 3.063761 2.470298 4.175023 6.780994 6.474996 27 C 4.975922 3.666896 4.851073 8.074693 6.234023 28 H 4.080207 2.620963 3.609914 6.418306 4.478311 29 C 4.427281 3.707460 5.191434 8.122716 7.360548 30 H 2.766064 2.730825 4.388443 6.538501 6.875401 31 C 5.231500 4.177715 5.483454 8.705855 7.261494 32 H 5.927404 4.550040 5.509693 8.798452 6.507906 33 H 5.081933 4.586547 6.012881 8.848246 8.304817 34 H 3.852807 3.064541 1.001928 5.287200 2.353588 35 Cl 5.518374 4.398500 2.972579 7.056881 3.008122 36 H 2.169888 3.044956 2.562595 3.565101 4.767825 37 O 6.541562 5.493253 6.669184 10.020175 8.323988 38 C 7.256600 6.413522 7.617820 10.907567 9.497361 39 H 8.285392 7.374989 8.499519 11.891993 10.232455 40 H 7.140606 6.425017 7.938115 10.857315 9.930525 41 H 7.159417 6.423015 7.366353 10.821878 9.377929 16 17 18 19 20 16 H 0.000000 17 H 7.440345 0.000000 18 H 5.781291 1.768470 0.000000 19 H 6.730447 2.774606 2.388638 0.000000 20 H 7.168858 2.450237 3.056356 3.765050 0.000000 21 H 2.479570 6.444730 4.757140 4.971382 6.626873 22 H 7.835025 2.406113 3.044164 1.774722 2.801284 23 H 4.990536 3.358179 2.509826 4.590377 3.063573 24 C 6.903605 3.621813 3.793793 5.673134 2.723776 25 C 6.915038 4.719268 4.641357 6.773566 4.134934 26 C 8.183536 3.919449 4.623933 6.149064 2.685754 27 C 8.123179 5.732945 5.889621 7.989306 5.094935 28 H 6.109751 4.994642 4.538300 6.784113 4.637217 29 C 9.233111 5.097798 5.880749 7.470254 4.009145 30 H 8.456220 3.578835 4.520582 5.654386 2.045426 31 C 9.214771 5.900893 6.429773 8.306581 5.051545 32 H 8.397434 6.640517 6.666210 8.862407 6.126941 33 H 10.193520 5.632716 6.626075 7.999669 4.468991 34 H 4.604693 5.824437 5.035419 6.526145 4.386606 35 Cl 5.414271 7.274660 6.529894 8.308167 5.999613 36 H 5.815903 4.157564 3.812373 4.008856 2.328517 37 O 10.349867 7.120840 7.709540 9.593521 6.311016 38 C 11.556250 7.746980 8.575752 10.256276 6.826963 39 H 12.328095 8.749912 9.540522 11.288432 7.891774 40 H 11.859014 7.348937 8.358487 9.946783 6.647574 41 H 11.525690 7.876411 8.704261 10.239167 6.637752 21 22 23 24 25 21 H 0.000000 22 H 6.388506 0.000000 23 H 5.129502 4.796611 0.000000 24 C 7.159818 5.216298 2.098131 0.000000 25 C 7.561081 6.523710 2.559823 1.429596 0.000000 26 C 8.309820 5.282331 3.414586 1.425165 2.447715 27 C 8.900775 7.581099 3.918326 2.430036 1.360705 28 H 6.924903 6.812975 2.295862 2.166340 1.079810 29 C 9.550722 6.544424 4.528770 2.430847 2.805890 30 H 8.324499 4.550118 3.796768 2.173940 3.430725 31 C 9.824259 7.600809 4.732844 2.798493 2.397935 32 H 9.387318 8.566632 4.614296 3.421479 2.136848 33 H 10.422910 6.877635 5.488136 3.407758 3.883408 34 H 5.700306 6.561006 2.841506 3.414223 3.510852 35 Cl 7.056363 8.354369 4.074113 4.244617 3.655924 36 H 5.372569 3.622161 3.480936 4.009096 5.152777 37 O 11.079741 8.838677 6.007354 4.115436 3.561723 38 C 12.166460 9.287189 7.078706 5.049878 4.791210 39 H 13.055151 10.352239 7.972011 5.998393 5.572344 40 H 12.261387 8.907540 7.154265 5.108285 5.029387 41 H 12.145978 9.177650 7.162344 5.107628 5.024533 26 27 28 29 30 26 C 0.000000 27 C 2.804361 0.000000 28 H 3.423056 2.120031 0.000000 29 C 1.365052 2.455883 3.885337 0.000000 30 H 1.079038 3.883398 4.321861 2.110602 0.000000 31 C 2.401093 1.412659 3.382768 1.415301 3.377980 32 H 3.883243 1.079713 2.472653 3.421651 4.962229 33 H 2.120452 3.433277 4.962872 1.077588 2.426834 34 H 4.387080 4.485864 3.261080 5.203560 4.804715 35 Cl 5.186879 4.177063 3.258976 5.570144 5.892359 36 H 4.370318 6.259843 5.332727 5.633954 3.943016 37 O 3.629494 2.313017 4.431164 2.412436 4.514723 38 C 4.200057 3.661125 5.745072 2.836288 4.845102 39 H 5.243733 4.325966 6.445685 3.887494 5.923114 40 H 4.130992 4.032075 6.023965 2.825222 4.645563 41 H 4.131984 4.027694 6.011226 2.826949 4.648115 31 32 33 34 35 31 C 0.000000 32 H 2.148902 0.000000 33 H 2.171312 4.309807 0.000000 34 H 5.249111 4.991231 6.079567 0.000000 35 Cl 5.125959 4.266434 6.478668 1.974632 0.000000 36 H 6.473891 7.168794 6.167930 3.543903 5.482194 37 O 1.319213 2.510996 2.701828 6.339615 5.921976 38 C 2.395612 3.951165 2.535980 7.377900 7.090948 39 H 3.239249 4.370693 3.615891 8.176607 7.677895 40 H 2.720216 4.448436 2.337589 7.814587 7.737707 41 H 2.719420 4.438970 2.342214 7.154095 6.948878 36 37 38 39 40 36 H 0.000000 37 O 7.731209 0.000000 38 C 8.364525 1.440281 0.000000 39 H 9.387056 2.017137 1.083707 0.000000 40 H 8.416238 2.084804 1.088225 1.780667 0.000000 41 H 8.014179 2.084510 1.088244 1.780606 1.789666 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3904100 0.1570343 0.1199143 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1897.8244031356 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1897.7327482646 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53855 LenP2D= 109216. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.88D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000259 -0.000199 0.000718 Rot= 1.000000 0.000986 0.000033 -0.000083 Ang= 0.11 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26019075. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2911 694. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2938 747. Error on total polarization charges = 0.01959 SCF Done: E(RB3LYP) = -1383.68784107 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.54032350D+02 **** Warning!!: The smallest alpha delta epsilon is 0.95642391D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41713 -19.20881 -19.14848 -19.14198 -10.29533 Alpha occ. eigenvalues -- -10.25645 -10.24762 -10.24227 -10.23735 -10.22781 Alpha occ. eigenvalues -- -10.22684 -10.22161 -10.22099 -10.21347 -10.21133 Alpha occ. eigenvalues -- -10.20513 -10.19524 -10.18265 -10.17883 -10.17852 Alpha occ. eigenvalues -- -10.17332 -10.17175 -9.34990 -7.10621 -7.10551 Alpha occ. eigenvalues -- -7.10547 -1.12145 -1.05816 -1.05331 -0.90600 Alpha occ. eigenvalues -- -0.86236 -0.85144 -0.80388 -0.79777 -0.78576 Alpha occ. eigenvalues -- -0.75515 -0.74460 -0.73133 -0.70914 -0.69083 Alpha occ. eigenvalues -- -0.65806 -0.63798 -0.62927 -0.61278 -0.60607 Alpha occ. eigenvalues -- -0.57859 -0.57135 -0.54700 -0.54559 -0.52850 Alpha occ. eigenvalues -- -0.51494 -0.50467 -0.49810 -0.48637 -0.47978 Alpha occ. eigenvalues -- -0.47768 -0.46745 -0.45238 -0.44643 -0.44336 Alpha occ. eigenvalues -- -0.43364 -0.43192 -0.42813 -0.42060 -0.41531 Alpha occ. eigenvalues -- -0.40237 -0.39570 -0.38847 -0.37740 -0.37347 Alpha occ. eigenvalues -- -0.36880 -0.36195 -0.35780 -0.34688 -0.34233 Alpha occ. eigenvalues -- -0.34059 -0.30269 -0.28401 -0.27534 -0.25958 Alpha occ. eigenvalues -- -0.25563 -0.25007 -0.24914 -0.23167 Alpha virt. eigenvalues -- -0.13603 -0.04360 -0.01948 -0.00743 -0.00394 Alpha virt. eigenvalues -- 0.03298 0.04151 0.04579 0.05010 0.05584 Alpha virt. eigenvalues -- 0.06586 0.07363 0.07630 0.08409 0.08522 Alpha virt. eigenvalues -- 0.09258 0.09604 0.09863 0.10488 0.10996 Alpha virt. eigenvalues -- 0.11244 0.11564 0.12178 0.12421 0.13030 Alpha virt. eigenvalues -- 0.13321 0.14256 0.14331 0.15082 0.15892 Alpha virt. eigenvalues -- 0.16677 0.16920 0.17324 0.17858 0.18436 Alpha virt. eigenvalues -- 0.18789 0.19586 0.19918 0.20186 0.20389 Alpha virt. eigenvalues -- 0.21043 0.21287 0.21415 0.21983 0.22729 Alpha virt. eigenvalues -- 0.22834 0.23268 0.23701 0.24420 0.24728 Alpha virt. eigenvalues -- 0.25017 0.25725 0.26316 0.26936 0.27298 Alpha virt. eigenvalues -- 0.27706 0.28000 0.28470 0.29210 0.29425 Alpha virt. eigenvalues -- 0.30192 0.30513 0.31104 0.31877 0.32515 Alpha virt. eigenvalues -- 0.32593 0.33320 0.33442 0.33893 0.34048 Alpha virt. eigenvalues -- 0.34757 0.35081 0.35263 0.35369 0.36222 Alpha virt. eigenvalues -- 0.36459 0.36831 0.37236 0.37800 0.38130 Alpha virt. eigenvalues -- 0.38505 0.38957 0.39335 0.39527 0.40056 Alpha virt. eigenvalues -- 0.40196 0.40419 0.40646 0.41110 0.41523 Alpha virt. eigenvalues -- 0.42152 0.42426 0.42978 0.43023 0.43462 Alpha virt. eigenvalues -- 0.44086 0.44407 0.44978 0.45051 0.45383 Alpha virt. eigenvalues -- 0.45563 0.46137 0.46328 0.46723 0.47318 Alpha virt. eigenvalues -- 0.47520 0.47846 0.48029 0.48334 0.48872 Alpha virt. eigenvalues -- 0.49265 0.49420 0.50371 0.50437 0.51185 Alpha virt. eigenvalues -- 0.51727 0.52001 0.52704 0.53587 0.54100 Alpha virt. eigenvalues -- 0.54290 0.55222 0.55814 0.57285 0.58069 Alpha virt. eigenvalues -- 0.58432 0.58514 0.59451 0.59873 0.60400 Alpha virt. eigenvalues -- 0.60724 0.61345 0.61798 0.61867 0.62636 Alpha virt. eigenvalues -- 0.63344 0.64189 0.64550 0.65163 0.65997 Alpha virt. eigenvalues -- 0.66359 0.67217 0.67355 0.67572 0.67855 Alpha virt. eigenvalues -- 0.68225 0.69021 0.69396 0.71096 0.71345 Alpha virt. eigenvalues -- 0.71846 0.72318 0.73168 0.73502 0.74071 Alpha virt. eigenvalues -- 0.74657 0.75199 0.75621 0.76448 0.77185 Alpha virt. eigenvalues -- 0.77387 0.78086 0.78906 0.79241 0.79556 Alpha virt. eigenvalues -- 0.80161 0.81274 0.81524 0.82165 0.83030 Alpha virt. eigenvalues -- 0.83481 0.84500 0.84997 0.86159 0.86538 Alpha virt. eigenvalues -- 0.87275 0.87555 0.88305 0.88977 0.89654 Alpha virt. eigenvalues -- 0.90650 0.91001 0.91825 0.92150 0.92686 Alpha virt. eigenvalues -- 0.92943 0.93830 0.94805 0.95116 0.95439 Alpha virt. eigenvalues -- 0.95726 0.96121 0.96703 0.97370 0.97724 Alpha virt. eigenvalues -- 0.98108 0.99363 0.99474 0.99756 1.00301 Alpha virt. eigenvalues -- 1.00864 1.01289 1.01786 1.02837 1.03122 Alpha virt. eigenvalues -- 1.04186 1.04527 1.04968 1.05558 1.06357 Alpha virt. eigenvalues -- 1.06907 1.07868 1.08017 1.08448 1.09045 Alpha virt. eigenvalues -- 1.09590 1.10695 1.11002 1.11683 1.12876 Alpha virt. eigenvalues -- 1.13087 1.14420 1.15509 1.15810 1.16677 Alpha virt. eigenvalues -- 1.16948 1.17436 1.17982 1.18531 1.19049 Alpha virt. eigenvalues -- 1.19271 1.20193 1.20682 1.21426 1.21816 Alpha virt. eigenvalues -- 1.22354 1.23460 1.23707 1.24917 1.25330 Alpha virt. eigenvalues -- 1.25663 1.26896 1.27398 1.27804 1.28999 Alpha virt. eigenvalues -- 1.29640 1.30203 1.30415 1.31266 1.31718 Alpha virt. eigenvalues -- 1.32192 1.33012 1.33381 1.34041 1.34530 Alpha virt. eigenvalues -- 1.34975 1.35241 1.35464 1.36337 1.36756 Alpha virt. eigenvalues -- 1.37999 1.38326 1.38847 1.39170 1.39529 Alpha virt. eigenvalues -- 1.39958 1.40338 1.41563 1.42183 1.43060 Alpha virt. eigenvalues -- 1.43667 1.44016 1.44554 1.45010 1.45279 Alpha virt. eigenvalues -- 1.45781 1.47289 1.47485 1.48083 1.49235 Alpha virt. eigenvalues -- 1.49472 1.50324 1.50625 1.51379 1.52202 Alpha virt. eigenvalues -- 1.52496 1.52630 1.53195 1.54324 1.55149 Alpha virt. eigenvalues -- 1.55522 1.56501 1.57036 1.57512 1.58553 Alpha virt. eigenvalues -- 1.59113 1.59829 1.60045 1.61668 1.62577 Alpha virt. eigenvalues -- 1.63398 1.63718 1.64278 1.65201 1.65543 Alpha virt. eigenvalues -- 1.66416 1.67208 1.67664 1.67932 1.69602 Alpha virt. eigenvalues -- 1.70586 1.72206 1.72762 1.73272 1.74240 Alpha virt. eigenvalues -- 1.74846 1.76238 1.77454 1.78182 1.79250 Alpha virt. eigenvalues -- 1.79947 1.81199 1.81304 1.82715 1.83406 Alpha virt. eigenvalues -- 1.84064 1.84343 1.85276 1.85913 1.86704 Alpha virt. eigenvalues -- 1.87355 1.87719 1.88631 1.89988 1.90112 Alpha virt. eigenvalues -- 1.90902 1.91453 1.93402 1.93520 1.94332 Alpha virt. eigenvalues -- 1.95425 1.96882 1.97605 1.98572 1.99461 Alpha virt. eigenvalues -- 2.00266 2.00286 2.01358 2.03112 2.03496 Alpha virt. eigenvalues -- 2.04072 2.05226 2.06378 2.07429 2.08951 Alpha virt. eigenvalues -- 2.10016 2.10816 2.11269 2.11840 2.13217 Alpha virt. eigenvalues -- 2.14250 2.15078 2.15912 2.16482 2.16909 Alpha virt. eigenvalues -- 2.17330 2.18242 2.18433 2.19302 2.19943 Alpha virt. eigenvalues -- 2.21602 2.22183 2.22607 2.23556 2.24126 Alpha virt. eigenvalues -- 2.25145 2.26240 2.26963 2.28065 2.28650 Alpha virt. eigenvalues -- 2.29097 2.30926 2.31995 2.32187 2.33142 Alpha virt. eigenvalues -- 2.33903 2.34790 2.35614 2.36923 2.37271 Alpha virt. eigenvalues -- 2.37759 2.38571 2.40489 2.42398 2.42773 Alpha virt. eigenvalues -- 2.43574 2.45545 2.46730 2.48071 2.49198 Alpha virt. eigenvalues -- 2.50048 2.50523 2.52515 2.53715 2.54372 Alpha virt. eigenvalues -- 2.55261 2.56317 2.58345 2.58402 2.60500 Alpha virt. eigenvalues -- 2.61843 2.62648 2.62762 2.63730 2.63944 Alpha virt. eigenvalues -- 2.66188 2.66252 2.67205 2.67578 2.68354 Alpha virt. eigenvalues -- 2.69353 2.70494 2.70553 2.71452 2.72078 Alpha virt. eigenvalues -- 2.72338 2.73312 2.73553 2.74167 2.75796 Alpha virt. eigenvalues -- 2.75855 2.76415 2.76530 2.76890 2.77904 Alpha virt. eigenvalues -- 2.78654 2.78730 2.79915 2.80150 2.81146 Alpha virt. eigenvalues -- 2.82196 2.82749 2.83684 2.84027 2.84540 Alpha virt. eigenvalues -- 2.85278 2.85429 2.86225 2.86521 2.87232 Alpha virt. eigenvalues -- 2.87871 2.88917 2.89133 2.89410 2.90957 Alpha virt. eigenvalues -- 2.91591 2.92086 2.92852 2.93223 2.93446 Alpha virt. eigenvalues -- 2.95224 2.95689 2.95767 2.96317 2.97390 Alpha virt. eigenvalues -- 2.98021 2.98141 2.98666 2.99410 3.00208 Alpha virt. eigenvalues -- 3.01012 3.01170 3.01576 3.02402 3.02968 Alpha virt. eigenvalues -- 3.03095 3.03549 3.04364 3.04738 3.05244 Alpha virt. eigenvalues -- 3.05857 3.06142 3.06854 3.07125 3.07460 Alpha virt. eigenvalues -- 3.08718 3.09659 3.10128 3.10300 3.11118 Alpha virt. eigenvalues -- 3.12159 3.12654 3.13300 3.13448 3.13813 Alpha virt. eigenvalues -- 3.15199 3.15367 3.15966 3.16313 3.16570 Alpha virt. eigenvalues -- 3.17553 3.17719 3.18934 3.19533 3.20185 Alpha virt. eigenvalues -- 3.20531 3.21328 3.22077 3.22838 3.23310 Alpha virt. eigenvalues -- 3.23862 3.24753 3.24907 3.25566 3.26482 Alpha virt. eigenvalues -- 3.26818 3.27383 3.27665 3.28322 3.28404 Alpha virt. eigenvalues -- 3.29071 3.29452 3.30856 3.31000 3.31477 Alpha virt. eigenvalues -- 3.32541 3.33890 3.34394 3.35106 3.35313 Alpha virt. eigenvalues -- 3.35734 3.36913 3.37295 3.37858 3.38221 Alpha virt. eigenvalues -- 3.38548 3.38886 3.40146 3.41164 3.41611 Alpha virt. eigenvalues -- 3.42390 3.42924 3.43656 3.44665 3.44949 Alpha virt. eigenvalues -- 3.45034 3.45608 3.45874 3.46126 3.47426 Alpha virt. eigenvalues -- 3.48367 3.48881 3.49478 3.50096 3.50962 Alpha virt. eigenvalues -- 3.51062 3.51282 3.52344 3.52399 3.53064 Alpha virt. eigenvalues -- 3.53797 3.54664 3.55133 3.56315 3.56535 Alpha virt. eigenvalues -- 3.57470 3.58634 3.59414 3.59565 3.60254 Alpha virt. eigenvalues -- 3.61495 3.62042 3.63522 3.63553 3.64256 Alpha virt. eigenvalues -- 3.64758 3.66585 3.67409 3.67549 3.67710 Alpha virt. eigenvalues -- 3.68553 3.69279 3.70680 3.71253 3.72161 Alpha virt. eigenvalues -- 3.72281 3.73063 3.73564 3.74284 3.75441 Alpha virt. eigenvalues -- 3.76376 3.76926 3.77289 3.77713 3.78288 Alpha virt. eigenvalues -- 3.79651 3.79807 3.80173 3.80980 3.81482 Alpha virt. eigenvalues -- 3.82080 3.82416 3.83075 3.84250 3.85038 Alpha virt. eigenvalues -- 3.85409 3.86117 3.86321 3.86671 3.86956 Alpha virt. eigenvalues -- 3.88048 3.88635 3.88880 3.90188 3.90324 Alpha virt. eigenvalues -- 3.91166 3.91624 3.91900 3.92824 3.94336 Alpha virt. eigenvalues -- 3.95222 3.96009 3.96974 3.97571 3.97898 Alpha virt. eigenvalues -- 3.98529 3.98997 3.99405 4.00740 4.01706 Alpha virt. eigenvalues -- 4.02594 4.03114 4.04646 4.05164 4.05696 Alpha virt. eigenvalues -- 4.06331 4.07887 4.08195 4.09094 4.09251 Alpha virt. eigenvalues -- 4.09489 4.10343 4.10928 4.11801 4.12048 Alpha virt. eigenvalues -- 4.13073 4.13572 4.14282 4.15199 4.15694 Alpha virt. eigenvalues -- 4.16230 4.18494 4.18857 4.19060 4.19637 Alpha virt. eigenvalues -- 4.20626 4.20924 4.21216 4.22040 4.22739 Alpha virt. eigenvalues -- 4.22977 4.23779 4.24374 4.24541 4.25451 Alpha virt. eigenvalues -- 4.25973 4.26930 4.27938 4.28536 4.28727 Alpha virt. eigenvalues -- 4.29017 4.29886 4.30197 4.31664 4.32818 Alpha virt. eigenvalues -- 4.33806 4.34167 4.35125 4.35857 4.37152 Alpha virt. eigenvalues -- 4.37758 4.38468 4.38673 4.40227 4.42474 Alpha virt. eigenvalues -- 4.43832 4.44016 4.45451 4.45572 4.47310 Alpha virt. eigenvalues -- 4.47832 4.48353 4.49042 4.50384 4.51839 Alpha virt. eigenvalues -- 4.52342 4.52827 4.53160 4.53930 4.54990 Alpha virt. eigenvalues -- 4.56637 4.58499 4.59638 4.60321 4.60945 Alpha virt. eigenvalues -- 4.61160 4.63602 4.65194 4.65860 4.66897 Alpha virt. eigenvalues -- 4.67889 4.68683 4.69288 4.69800 4.70436 Alpha virt. eigenvalues -- 4.70853 4.71295 4.72596 4.72723 4.73985 Alpha virt. eigenvalues -- 4.74528 4.75526 4.76757 4.77516 4.80103 Alpha virt. eigenvalues -- 4.81205 4.81511 4.82644 4.83381 4.84328 Alpha virt. eigenvalues -- 4.87316 4.88800 4.89817 4.90607 4.90732 Alpha virt. eigenvalues -- 4.92088 4.93543 4.94244 4.95808 4.96224 Alpha virt. eigenvalues -- 4.96328 4.97022 4.99434 5.00027 5.00288 Alpha virt. eigenvalues -- 5.02181 5.02487 5.04291 5.04712 5.06540 Alpha virt. eigenvalues -- 5.08176 5.09080 5.11098 5.11986 5.13617 Alpha virt. eigenvalues -- 5.14249 5.14733 5.16283 5.17571 5.18353 Alpha virt. eigenvalues -- 5.18676 5.18972 5.21362 5.23365 5.24825 Alpha virt. eigenvalues -- 5.25248 5.26026 5.26745 5.28449 5.29507 Alpha virt. eigenvalues -- 5.30369 5.30773 5.31725 5.32271 5.34466 Alpha virt. eigenvalues -- 5.35476 5.36406 5.37251 5.39358 5.40284 Alpha virt. eigenvalues -- 5.42180 5.42695 5.43716 5.45474 5.48244 Alpha virt. eigenvalues -- 5.50614 5.51919 5.52412 5.53930 5.54704 Alpha virt. eigenvalues -- 5.54793 5.55554 5.57165 5.58833 5.60265 Alpha virt. eigenvalues -- 5.62206 5.64061 5.64762 5.65930 5.68582 Alpha virt. eigenvalues -- 5.69632 5.71339 5.73245 5.75085 5.76648 Alpha virt. eigenvalues -- 5.79705 5.81527 5.84477 5.87679 5.89358 Alpha virt. eigenvalues -- 5.92969 5.95570 5.99866 6.01282 6.05887 Alpha virt. eigenvalues -- 6.07387 6.09552 6.09748 6.19172 6.20680 Alpha virt. eigenvalues -- 6.25455 6.31674 6.33314 6.42142 6.43363 Alpha virt. eigenvalues -- 6.49559 6.58339 6.66408 6.68254 6.78640 Alpha virt. eigenvalues -- 6.81319 6.84298 6.85772 6.90563 6.90789 Alpha virt. eigenvalues -- 6.91989 6.92694 7.15654 7.17194 7.25684 Alpha virt. eigenvalues -- 7.28405 7.41095 7.47035 7.48405 7.57374 Alpha virt. eigenvalues -- 8.13113 8.13574 8.16999 8.19899 8.27353 Alpha virt. eigenvalues -- 10.78436 10.82212 10.96654 22.67394 22.79824 Alpha virt. eigenvalues -- 23.02314 23.06248 23.11770 23.14111 23.14685 Alpha virt. eigenvalues -- 23.20098 23.22287 23.25822 23.27798 23.32888 Alpha virt. eigenvalues -- 23.35746 23.41030 23.47941 23.55491 24.02426 Alpha virt. eigenvalues -- 24.05890 24.81550 44.24032 44.31236 44.41773 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.347103 0.006842 0.269647 -0.281137 0.148750 0.295565 2 C 0.006842 6.451954 -0.465881 0.348981 -0.300449 0.159109 3 C 0.269647 -0.465881 5.939210 -0.032197 0.312451 -0.289608 4 C -0.281137 0.348981 -0.032197 5.503812 0.115997 0.174500 5 C 0.148750 -0.300449 0.312451 0.115997 5.269481 0.275743 6 C 0.295565 0.159109 -0.289608 0.174500 0.275743 5.165363 7 C -0.057214 0.263655 -0.089719 0.011287 -0.006024 0.008268 8 O 0.034433 -0.124585 0.008010 -0.000646 0.000528 0.001243 9 C -0.014311 0.037163 0.002759 0.000249 -0.000233 -0.000673 10 C 0.008696 -0.047831 0.002696 -0.001096 0.000638 -0.000458 11 C 0.040501 -0.069368 -0.034569 -0.000967 -0.000774 0.002417 12 C -0.012088 0.017554 -0.024326 0.001154 0.000613 -0.001293 13 O 0.004607 -0.168117 0.379677 -0.079399 0.012294 -0.001927 14 H 0.439389 -0.067353 0.016699 -0.007421 0.013452 -0.035214 15 H -0.014101 0.046533 -0.114122 0.454856 -0.079850 0.025441 16 H 0.009865 -0.004743 0.012254 -0.037885 0.427614 -0.038104 17 H -0.000231 0.000620 -0.000017 -0.000015 0.000004 -0.000011 18 H 0.000890 0.001103 0.002372 -0.000011 -0.000095 0.000696 19 H -0.003400 0.011920 -0.000563 0.000079 -0.000090 -0.000518 20 H -0.001177 0.011831 -0.000570 0.000116 -0.000013 0.000034 21 H -0.044076 0.012260 -0.004969 0.012222 -0.039870 0.433978 22 H 0.000903 -0.002646 0.000362 -0.000018 0.000007 0.000030 23 H -0.002932 0.016350 -0.011625 0.006548 -0.001356 0.001190 24 C 0.002001 -0.036488 0.026606 -0.002508 0.000938 -0.000687 25 C -0.000164 0.000745 -0.001543 0.000087 -0.000046 0.000057 26 C -0.000058 0.000362 0.001066 0.000345 -0.000036 0.000011 27 C 0.000047 -0.000858 0.000353 -0.000345 0.000073 -0.000019 28 H -0.000073 -0.000592 0.000500 0.001618 -0.000185 0.000034 29 C 0.000015 -0.000190 -0.000007 -0.000054 0.000005 -0.000002 30 H 0.000012 -0.000184 0.000097 0.000011 -0.000001 0.000001 31 C -0.000005 0.000081 0.000033 0.000039 -0.000004 0.000001 32 H 0.000000 -0.000004 -0.000001 -0.000004 0.000001 -0.000000 33 H 0.000000 -0.000000 -0.000001 -0.000000 0.000000 -0.000000 34 H 0.001355 0.008267 -0.027525 -0.014815 0.004685 -0.000993 35 Cl -0.000555 0.001145 -0.006396 -0.006313 -0.006303 0.000671 36 H 0.002561 -0.065337 0.000668 0.000620 -0.000448 0.000456 37 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 40 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.057214 0.034433 -0.014311 0.008696 0.040501 -0.012088 2 C 0.263655 -0.124585 0.037163 -0.047831 -0.069368 0.017554 3 C -0.089719 0.008010 0.002759 0.002696 -0.034569 -0.024326 4 C 0.011287 -0.000646 0.000249 -0.001096 -0.000967 0.001154 5 C -0.006024 0.000528 -0.000233 0.000638 -0.000774 0.000613 6 C 0.008268 0.001243 -0.000673 -0.000458 0.002417 -0.001293 7 C 4.789727 0.326700 -0.049723 -0.016120 0.276847 -0.042639 8 O 0.326700 8.044517 0.281925 -0.065644 -0.071518 0.010019 9 C -0.049723 0.281925 4.745567 0.267827 -0.069853 0.006242 10 C -0.016120 -0.065644 0.267827 5.011474 0.306529 -0.028858 11 C 0.276847 -0.071518 -0.069853 0.306529 5.091071 0.138290 12 C -0.042639 0.010019 0.006242 -0.028858 0.138290 5.557779 13 O 0.011185 -0.000132 0.000168 0.001281 0.016275 -0.008929 14 H -0.009025 0.023079 -0.003735 0.000904 0.003681 -0.000307 15 H -0.000648 0.000009 -0.000003 -0.000026 0.000376 0.000498 16 H 0.000184 0.000001 0.000000 0.000002 -0.000021 0.000004 17 H 0.008063 0.004148 -0.021971 0.411792 -0.027656 -0.000571 18 H -0.018107 0.004964 -0.030956 0.421970 -0.022353 -0.002451 19 H 0.016381 -0.050708 0.421210 -0.037657 -0.005578 -0.000127 20 H -0.018543 0.008768 0.005392 -0.040353 0.441930 -0.048800 21 H -0.000320 -0.000128 0.000040 -0.000032 -0.000000 -0.000004 22 H -0.023723 -0.036128 0.413345 -0.028614 0.019806 -0.000494 23 H -0.007521 -0.000166 0.000046 -0.006321 -0.034461 0.413456 24 C 0.017624 -0.000298 0.001127 0.005456 -0.036938 0.156876 25 C -0.000278 0.000058 0.000043 0.001817 0.018865 -0.053353 26 C -0.003341 -0.000104 -0.000381 -0.001345 -0.019799 -0.102279 27 C 0.000058 -0.000000 -0.000004 -0.000022 -0.004772 -0.017417 28 H 0.000183 0.000002 0.000015 0.000171 0.002127 -0.018006 29 C -0.000400 -0.000008 -0.000074 0.000413 -0.002217 0.019134 30 H -0.001281 -0.000167 -0.000083 0.000254 0.001425 -0.006327 31 C 0.000005 -0.000000 -0.000002 0.000093 0.000588 -0.006838 32 H -0.000001 -0.000000 0.000000 -0.000002 -0.000002 -0.000492 33 H 0.000003 0.000000 0.000001 -0.000009 0.000104 -0.000531 34 H -0.004927 -0.000002 -0.000011 -0.000015 -0.000751 0.004529 35 Cl 0.000941 -0.000000 0.000002 0.000003 0.000594 -0.014332 36 H 0.381926 -0.023022 0.003061 0.008441 0.001006 -0.002954 37 O -0.000000 0.000000 -0.000000 -0.000000 -0.000004 0.000055 38 C -0.000000 -0.000000 -0.000000 0.000000 0.000001 0.000063 39 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000001 40 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000005 41 H 0.000000 -0.000000 0.000000 -0.000000 0.000001 -0.000002 13 14 15 16 17 18 1 C 0.004607 0.439389 -0.014101 0.009865 -0.000231 0.000890 2 C -0.168117 -0.067353 0.046533 -0.004743 0.000620 0.001103 3 C 0.379677 0.016699 -0.114122 0.012254 -0.000017 0.002372 4 C -0.079399 -0.007421 0.454856 -0.037885 -0.000015 -0.000011 5 C 0.012294 0.013452 -0.079850 0.427614 0.000004 -0.000095 6 C -0.001927 -0.035214 0.025441 -0.038104 -0.000011 0.000696 7 C 0.011185 -0.009025 -0.000648 0.000184 0.008063 -0.018107 8 O -0.000132 0.023079 0.000009 0.000001 0.004148 0.004964 9 C 0.000168 -0.003735 -0.000003 0.000000 -0.021971 -0.030956 10 C 0.001281 0.000904 -0.000026 0.000002 0.411792 0.421970 11 C 0.016275 0.003681 0.000376 -0.000021 -0.027656 -0.022353 12 C -0.008929 -0.000307 0.000498 0.000004 -0.000571 -0.002451 13 O 7.960202 -0.000128 -0.004600 -0.000181 0.000007 -0.000076 14 H -0.000128 0.485718 -0.000076 -0.000246 -0.000056 0.000613 15 H -0.004600 -0.000076 0.545327 -0.008174 -0.000000 0.000008 16 H -0.000181 -0.000246 -0.008174 0.495066 -0.000000 -0.000001 17 H 0.000007 -0.000056 -0.000000 -0.000000 0.541894 -0.020008 18 H -0.000076 0.000613 0.000008 -0.000001 -0.020008 0.557497 19 H 0.000008 -0.005649 0.000000 -0.000000 0.003909 -0.014144 20 H -0.000546 -0.000177 -0.000002 -0.000000 -0.004567 0.004277 21 H 0.000012 -0.003995 0.000014 -0.003883 0.000001 -0.000015 22 H -0.000006 0.001000 0.000000 0.000000 -0.008224 0.007333 23 H -0.017839 -0.000110 0.000319 -0.000008 0.000146 0.001099 24 C 0.008657 0.000112 -0.001218 0.000013 0.000357 0.000085 25 C 0.007394 -0.000003 0.000469 -0.000002 0.000209 0.000140 26 C -0.003192 0.000004 0.000034 -0.000000 0.000174 0.000417 27 C 0.000255 0.000000 -0.000203 0.000000 -0.000012 -0.000041 28 H -0.000149 0.000001 0.000090 -0.000002 0.000003 0.000019 29 C -0.000144 0.000000 -0.000008 0.000000 -0.000162 0.000051 30 H -0.000039 0.000001 0.000001 -0.000000 0.000026 0.000053 31 C 0.000121 -0.000000 0.000015 -0.000000 -0.000007 0.000009 32 H -0.000003 0.000000 -0.000004 0.000000 0.000000 -0.000000 33 H -0.000000 0.000000 -0.000000 0.000000 0.000002 -0.000000 34 H 0.319325 0.000040 -0.000551 -0.000003 -0.000001 0.000006 35 Cl -0.053287 -0.000002 0.041773 -0.000192 0.000000 -0.000001 36 H 0.008139 0.000842 0.000084 0.000000 -0.000407 0.000120 37 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 38 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 40 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C -0.003400 -0.001177 -0.044076 0.000903 -0.002932 0.002001 2 C 0.011920 0.011831 0.012260 -0.002646 0.016350 -0.036488 3 C -0.000563 -0.000570 -0.004969 0.000362 -0.011625 0.026606 4 C 0.000079 0.000116 0.012222 -0.000018 0.006548 -0.002508 5 C -0.000090 -0.000013 -0.039870 0.000007 -0.001356 0.000938 6 C -0.000518 0.000034 0.433978 0.000030 0.001190 -0.000687 7 C 0.016381 -0.018543 -0.000320 -0.023723 -0.007521 0.017624 8 O -0.050708 0.008768 -0.000128 -0.036128 -0.000166 -0.000298 9 C 0.421210 0.005392 0.000040 0.413345 0.000046 0.001127 10 C -0.037657 -0.040353 -0.000032 -0.028614 -0.006321 0.005456 11 C -0.005578 0.441930 -0.000000 0.019806 -0.034461 -0.036938 12 C -0.000127 -0.048800 -0.000004 -0.000494 0.413456 0.156876 13 O 0.000008 -0.000546 0.000012 -0.000006 -0.017839 0.008657 14 H -0.005649 -0.000177 -0.003995 0.001000 -0.000110 0.000112 15 H 0.000000 -0.000002 0.000014 0.000000 0.000319 -0.001218 16 H -0.000000 -0.000000 -0.003883 0.000000 -0.000008 0.000013 17 H 0.003909 -0.004567 0.000001 -0.008224 0.000146 0.000357 18 H -0.014144 0.004277 -0.000015 0.007333 0.001099 0.000085 19 H 0.622544 0.000940 0.000039 -0.052681 -0.000041 -0.000078 20 H 0.000940 0.574386 0.000000 -0.001897 0.002269 -0.000975 21 H 0.000039 0.000000 0.493199 -0.000001 0.000002 -0.000004 22 H -0.052681 -0.001897 -0.000001 0.609824 0.000013 -0.000004 23 H -0.000041 0.002269 0.000002 0.000013 0.479516 -0.014041 24 C -0.000078 -0.000975 -0.000004 -0.000004 -0.014041 5.510222 25 C -0.000002 0.001054 0.000000 0.000008 -0.010574 0.053437 26 C -0.000038 -0.005902 -0.000000 0.000119 0.010828 0.257169 27 C 0.000000 -0.000200 -0.000000 -0.000001 -0.000204 0.212182 28 H -0.000000 0.000007 0.000000 0.000000 0.002231 -0.064536 29 C -0.000003 0.000180 -0.000000 0.000029 -0.000877 0.070838 30 H -0.000027 0.000537 -0.000000 0.000188 0.000108 -0.019167 31 C -0.000000 -0.000048 0.000000 0.000001 0.000187 -0.189421 32 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000058 0.016657 33 H 0.000000 0.000041 -0.000000 -0.000000 0.000004 0.008516 34 H -0.000001 -0.000107 -0.000009 0.000001 -0.000418 0.001464 35 Cl 0.000000 0.000005 0.000002 -0.000000 -0.000433 0.019867 36 H -0.001253 -0.009796 0.000014 0.001141 0.000545 0.000744 37 O -0.000000 -0.000000 0.000000 0.000000 0.000001 -0.002062 38 C -0.000000 0.000001 0.000000 0.000000 0.000000 0.000605 39 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000078 40 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000326 41 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000205 25 26 27 28 29 30 1 C -0.000164 -0.000058 0.000047 -0.000073 0.000015 0.000012 2 C 0.000745 0.000362 -0.000858 -0.000592 -0.000190 -0.000184 3 C -0.001543 0.001066 0.000353 0.000500 -0.000007 0.000097 4 C 0.000087 0.000345 -0.000345 0.001618 -0.000054 0.000011 5 C -0.000046 -0.000036 0.000073 -0.000185 0.000005 -0.000001 6 C 0.000057 0.000011 -0.000019 0.000034 -0.000002 0.000001 7 C -0.000278 -0.003341 0.000058 0.000183 -0.000400 -0.001281 8 O 0.000058 -0.000104 -0.000000 0.000002 -0.000008 -0.000167 9 C 0.000043 -0.000381 -0.000004 0.000015 -0.000074 -0.000083 10 C 0.001817 -0.001345 -0.000022 0.000171 0.000413 0.000254 11 C 0.018865 -0.019799 -0.004772 0.002127 -0.002217 0.001425 12 C -0.053353 -0.102279 -0.017417 -0.018006 0.019134 -0.006327 13 O 0.007394 -0.003192 0.000255 -0.000149 -0.000144 -0.000039 14 H -0.000003 0.000004 0.000000 0.000001 0.000000 0.000001 15 H 0.000469 0.000034 -0.000203 0.000090 -0.000008 0.000001 16 H -0.000002 -0.000000 0.000000 -0.000002 0.000000 -0.000000 17 H 0.000209 0.000174 -0.000012 0.000003 -0.000162 0.000026 18 H 0.000140 0.000417 -0.000041 0.000019 0.000051 0.000053 19 H -0.000002 -0.000038 0.000000 -0.000000 -0.000003 -0.000027 20 H 0.001054 -0.005902 -0.000200 0.000007 0.000180 0.000537 21 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000008 0.000119 -0.000001 0.000000 0.000029 0.000188 23 H -0.010574 0.010828 -0.000204 0.002231 -0.000877 0.000108 24 C 0.053437 0.257169 0.212182 -0.064536 0.070838 -0.019167 25 C 5.423126 0.094615 0.113895 0.442770 -0.148895 0.005636 26 C 0.094615 5.288728 -0.172499 0.017658 0.226657 0.405259 27 C 0.113895 -0.172499 5.418829 -0.060661 0.148456 -0.000397 28 H 0.442770 0.017658 -0.060661 0.512606 -0.008063 -0.000049 29 C -0.148895 0.226657 0.148456 -0.008063 5.330630 -0.009408 30 H 0.005636 0.405259 -0.000397 -0.000049 -0.009408 0.462104 31 C 0.187662 0.172001 0.112473 0.025999 0.153417 0.002175 32 H -0.040158 -0.007372 0.449777 -0.008700 0.017626 0.000045 33 H -0.001281 -0.024183 0.005140 -0.000012 0.432032 -0.002844 34 H -0.002320 -0.000554 0.001973 -0.001887 0.000284 -0.000000 35 Cl -0.049492 -0.000595 0.025083 0.029614 0.001146 -0.000009 36 H -0.000147 0.001254 -0.000014 -0.000005 0.000051 0.000365 37 O 0.001158 0.013498 -0.049023 -0.000143 -0.081719 -0.000059 38 C -0.000165 -0.005616 0.001558 0.000027 -0.007830 -0.000058 39 H 0.000115 0.000505 -0.001112 0.000000 -0.000885 0.000002 40 H -0.000307 -0.002361 0.002366 -0.000002 0.004117 -0.000024 41 H -0.000154 -0.001584 0.001616 -0.000002 0.003831 -0.000006 31 32 33 34 35 36 1 C -0.000005 0.000000 0.000000 0.001355 -0.000555 0.002561 2 C 0.000081 -0.000004 -0.000000 0.008267 0.001145 -0.065337 3 C 0.000033 -0.000001 -0.000001 -0.027525 -0.006396 0.000668 4 C 0.000039 -0.000004 -0.000000 -0.014815 -0.006313 0.000620 5 C -0.000004 0.000001 0.000000 0.004685 -0.006303 -0.000448 6 C 0.000001 -0.000000 -0.000000 -0.000993 0.000671 0.000456 7 C 0.000005 -0.000001 0.000003 -0.004927 0.000941 0.381926 8 O -0.000000 -0.000000 0.000000 -0.000002 -0.000000 -0.023022 9 C -0.000002 0.000000 0.000001 -0.000011 0.000002 0.003061 10 C 0.000093 -0.000002 -0.000009 -0.000015 0.000003 0.008441 11 C 0.000588 -0.000002 0.000104 -0.000751 0.000594 0.001006 12 C -0.006838 -0.000492 -0.000531 0.004529 -0.014332 -0.002954 13 O 0.000121 -0.000003 -0.000000 0.319325 -0.053287 0.008139 14 H -0.000000 0.000000 0.000000 0.000040 -0.000002 0.000842 15 H 0.000015 -0.000004 -0.000000 -0.000551 0.041773 0.000084 16 H -0.000000 0.000000 0.000000 -0.000003 -0.000192 0.000000 17 H -0.000007 0.000000 0.000002 -0.000001 0.000000 -0.000407 18 H 0.000009 -0.000000 -0.000000 0.000006 -0.000001 0.000120 19 H -0.000000 0.000000 0.000000 -0.000001 0.000000 -0.001253 20 H -0.000048 -0.000000 0.000041 -0.000107 0.000005 -0.009796 21 H 0.000000 -0.000000 -0.000000 -0.000009 0.000002 0.000014 22 H 0.000001 -0.000000 -0.000000 0.000001 -0.000000 0.001141 23 H 0.000187 -0.000058 0.000004 -0.000418 -0.000433 0.000545 24 C -0.189421 0.016657 0.008516 0.001464 0.019867 0.000744 25 C 0.187662 -0.040158 -0.001281 -0.002320 -0.049492 -0.000147 26 C 0.172001 -0.007372 -0.024183 -0.000554 -0.000595 0.001254 27 C 0.112473 0.449777 0.005140 0.001973 0.025083 -0.000014 28 H 0.025999 -0.008700 -0.000012 -0.001887 0.029614 -0.000005 29 C 0.153417 0.017626 0.432032 0.000284 0.001146 0.000051 30 H 0.002175 0.000045 -0.002844 -0.000000 -0.000009 0.000365 31 C 5.009884 -0.077173 -0.038986 -0.000563 -0.004468 0.000007 32 H -0.077173 0.485473 0.000012 0.000044 0.001021 0.000000 33 H -0.038986 0.000012 0.469349 0.000002 0.000008 -0.000002 34 H -0.000563 0.000044 0.000002 0.394075 0.087803 0.000181 35 Cl -0.004468 0.001021 0.000008 0.087803 17.755614 0.000021 36 H 0.000007 0.000000 -0.000002 0.000181 0.000021 0.571510 37 O 0.405748 0.010499 -0.007653 0.000000 0.000003 0.000000 38 C -0.054425 -0.000464 0.003414 -0.000000 -0.000005 0.000000 39 H 0.003111 -0.000213 -0.000494 -0.000000 0.000000 0.000000 40 H -0.007767 0.000155 0.001289 0.000000 0.000000 0.000000 41 H -0.007793 0.000127 0.001148 -0.000000 -0.000000 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 0.000000 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 8 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 9 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 C -0.000000 0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000001 -0.000000 -0.000000 0.000001 12 C 0.000055 0.000063 -0.000001 0.000005 -0.000002 13 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 0.000000 0.000000 17 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 -0.000000 0.000000 0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.002062 0.000605 -0.000078 0.000326 0.000205 25 C 0.001158 -0.000165 0.000115 -0.000307 -0.000154 26 C 0.013498 -0.005616 0.000505 -0.002361 -0.001584 27 C -0.049023 0.001558 -0.001112 0.002366 0.001616 28 H -0.000143 0.000027 0.000000 -0.000002 -0.000002 29 C -0.081719 -0.007830 -0.000885 0.004117 0.003831 30 H -0.000059 -0.000058 0.000002 -0.000024 -0.000006 31 C 0.405748 -0.054425 0.003111 -0.007767 -0.007793 32 H 0.010499 -0.000464 -0.000213 0.000155 0.000127 33 H -0.007653 0.003414 -0.000494 0.001289 0.001148 34 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl 0.000003 -0.000005 0.000000 0.000000 -0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.807279 0.229657 -0.027086 -0.036248 -0.035922 38 C 0.229657 4.764338 0.404154 0.409218 0.409766 39 H -0.027086 0.404154 0.516410 -0.018671 -0.018537 40 H -0.036248 0.409218 -0.018671 0.538578 -0.031384 41 H -0.035922 0.409766 -0.018537 -0.031384 0.536857 Mulliken charges: 1 1 C -0.181660 2 C -0.041849 3 C 0.128178 4 C -0.167690 5 C -0.147496 6 C -0.175300 7 C 0.236518 8 O -0.375145 9 C 0.005829 10 C -0.176054 11 C 0.039166 12 C 0.067146 13 O -0.390912 14 H 0.147959 15 H 0.107738 16 H 0.148439 17 H 0.112563 18 H 0.104536 19 H 0.095529 20 H 0.081905 21 H 0.145521 22 H 0.100328 23 H 0.174127 24 C -0.003581 25 C -0.044474 26 C -0.139467 27 C -0.186331 28 H 0.127394 29 C -0.147966 30 H 0.161831 31 C 0.313847 32 H 0.153215 33 H 0.154933 34 H 0.231420 35 Cl -0.822928 36 H 0.119629 37 O -0.227979 38 C -0.154238 39 H 0.142779 40 H 0.140710 41 H 0.141833 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033701 2 C -0.041849 3 C 0.128178 4 C -0.059952 5 C 0.000942 6 C -0.029779 7 C 0.356147 8 O -0.375145 9 C 0.201685 10 C 0.041044 11 C 0.121070 12 C 0.241273 13 O -0.159492 24 C -0.003581 25 C 0.082920 26 C 0.022365 27 C -0.033117 29 C 0.006967 31 C 0.313847 35 Cl -0.822928 37 O -0.227979 38 C 0.271085 Electronic spatial extent (au): = 8868.6602 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.7811 Y= 17.2187 Z= 2.7385 Tot= 19.5216 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.4201 YY= -182.0359 ZZ= -136.8895 XY= -13.6704 XZ= 14.9889 YZ= -8.3147 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 48.0284 YY= -46.5874 ZZ= -1.4410 XY= -13.6704 XZ= 14.9889 YZ= -8.3147 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -370.9254 YYY= 443.8576 ZZZ= 23.0721 XYY= 35.0449 XXY= 94.1033 XXZ= 0.4304 XZZ= -30.6627 YZZ= 64.4521 YYZ= 39.3314 XYZ= 18.9691 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5939.1861 YYYY= -4172.4647 ZZZZ= -575.0005 XXXY= -170.2929 XXXZ= 421.7369 YYYX= -157.4296 YYYZ= -10.5090 ZZZX= -30.2687 ZZZY= 74.8016 XXYY= -1855.4296 XXZZ= -1422.5274 YYZZ= -660.1775 XXYZ= -14.7899 YYXZ= 25.2219 ZZXY= -5.9886 N-N= 1.897732748265D+03 E-N=-7.040833309153D+03 KE= 1.378346777593D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 598.293 31.964 368.105 29.461 -36.548 281.080 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53855 LenP2D= 109216. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000905 0.000007496 -0.000015506 2 6 0.000000730 -0.000001505 -0.000004081 3 6 0.000004938 -0.000000999 0.000006784 4 6 0.000014108 0.000006723 0.000009337 5 6 0.000014227 0.000015863 -0.000001733 6 6 0.000008535 0.000013553 -0.000013046 7 6 -0.000007712 -0.000003061 -0.000007523 8 8 -0.000031268 0.000027466 0.000016319 9 6 0.000027313 -0.000006000 -0.000007018 10 6 0.000004006 -0.000014052 0.000004753 11 6 -0.000003941 -0.000002377 0.000005216 12 6 -0.000007588 -0.000004328 0.000001183 13 8 0.000000017 -0.000020526 0.000017451 14 1 -0.000003318 0.000006501 -0.000024340 15 1 0.000018129 0.000005996 0.000017741 16 1 0.000020620 0.000020064 0.000000592 17 1 0.000011871 -0.000012208 0.000010681 18 1 0.000000730 -0.000018512 0.000001246 19 1 -0.000006516 -0.000053608 -0.000017039 20 1 -0.000002555 0.000000939 0.000010837 21 1 0.000009945 0.000021192 -0.000021829 22 1 0.000036509 -0.000029563 0.000042510 23 1 -0.000010013 -0.000007434 -0.000001308 24 6 -0.000007862 -0.000004093 -0.000004198 25 6 -0.000009807 -0.000007636 -0.000011552 26 6 -0.000004148 0.000002278 -0.000000760 27 6 -0.000011053 -0.000004543 -0.000015655 28 1 -0.000013996 -0.000014976 -0.000021460 29 6 -0.000005429 0.000004991 -0.000003119 30 1 -0.000002806 0.000004314 0.000005607 31 6 -0.000008057 0.000002309 -0.000011141 32 1 -0.000012238 -0.000007231 -0.000022894 33 1 -0.000001811 0.000010202 0.000000503 34 1 0.000010366 -0.000002404 0.000023605 35 17 0.000016040 -0.000000302 0.000065041 36 1 -0.000015531 -0.000008381 0.000000283 37 8 -0.000009809 0.000007581 -0.000015896 38 6 -0.000005319 0.000016769 -0.000006470 39 1 -0.000007598 0.000017561 -0.000009055 40 1 -0.000002544 0.000008813 0.000000915 41 1 -0.000008070 0.000023127 -0.000004982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065041 RMS 0.000014894 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 40 Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09987 NET REACTION COORDINATE UP TO THIS POINT = 8.09270 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.045202 -0.135968 0.235045 2 6 0 2.826869 -0.292207 -0.415369 3 6 0 2.230127 -1.560262 -0.442618 4 6 0 2.838842 -2.644788 0.186189 5 6 0 4.054963 -2.465129 0.833551 6 6 0 4.663078 -1.214199 0.859884 7 6 0 2.113687 0.845825 -1.099034 8 8 0 2.913172 2.018804 -1.176408 9 6 0 2.522871 2.980846 -0.184712 10 6 0 1.414410 2.329555 0.638710 11 6 0 0.809518 1.334704 -0.381206 12 6 0 0.008106 0.315657 0.294532 13 8 0 1.036540 -1.648325 -1.078509 14 1 0 4.511160 0.838754 0.242140 15 1 0 2.351410 -3.609211 0.164248 16 1 0 4.527804 -3.308748 1.318396 17 1 0 0.678068 3.042903 0.999065 18 1 0 1.823199 1.788475 1.491026 19 1 0 3.387567 3.242766 0.425541 20 1 0 0.229229 1.888220 -1.114761 21 1 0 5.610711 -1.078513 1.362204 22 1 0 2.167051 3.877051 -0.695882 23 1 0 0.545713 -0.312239 0.993330 24 6 0 -1.360153 0.142531 0.242858 25 6 0 -1.949813 -0.880809 1.048406 26 6 0 -2.219568 0.924272 -0.582671 27 6 0 -3.293193 -1.097084 1.037750 28 1 0 -1.305742 -1.496961 1.657888 29 6 0 -3.567781 0.711378 -0.600973 30 1 0 -1.804680 1.701350 -1.205837 31 6 0 -4.122663 -0.304116 0.213894 32 1 0 -3.749965 -1.869886 1.637691 33 1 0 -4.200170 1.313937 -1.232014 34 1 0 0.540572 -2.482923 -0.830856 35 17 0 -0.597047 -3.998033 -0.274072 36 1 0 1.852655 0.549918 -2.115048 37 8 0 -5.411295 -0.582101 0.264044 38 6 0 -6.348993 0.158714 -0.539900 39 1 0 -7.319032 -0.266337 -0.310162 40 1 0 -6.328158 1.212620 -0.269531 41 1 0 -6.124270 0.029561 -1.596829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389886 0.000000 3 C 2.404649 1.401715 0.000000 4 C 2.784218 2.428302 1.393604 0.000000 5 C 2.404848 2.790986 2.403627 1.389355 0.000000 6 C 1.390963 2.418264 2.781281 2.414185 1.391159 7 C 2.544491 1.507032 2.496736 3.789727 4.297192 8 O 2.813669 2.434626 3.716814 4.859145 5.044728 9 C 3.494026 3.295223 4.557836 5.646695 5.748287 10 C 3.628059 3.159076 4.118900 5.194023 5.477178 11 C 3.607256 2.591856 3.225326 4.502939 5.142693 12 C 4.062714 2.969660 2.999973 4.097443 4.939673 13 O 3.614511 2.341813 1.355272 2.416752 3.665245 14 H 1.080393 2.132657 3.380425 3.864562 3.387259 15 H 3.864889 3.400667 2.140372 1.080825 2.158468 16 H 3.387195 3.872808 3.381967 2.139002 1.081826 17 H 4.693244 4.211998 5.067195 6.138366 6.462912 18 H 3.196603 2.995152 3.888266 4.731591 4.848319 19 H 3.447407 3.676622 5.016218 5.917912 5.761246 20 H 4.525590 3.462824 4.043191 5.389872 6.114230 21 H 2.147021 3.395264 3.862359 3.394037 2.150006 22 H 4.527516 4.230457 5.443573 6.615417 6.791659 23 H 3.585037 2.681139 2.541015 3.369080 4.120110 24 C 5.412530 4.260682 4.032306 5.040230 6.039230 25 C 6.095617 5.030485 4.489622 5.175544 6.213982 26 C 6.406256 5.193683 5.098265 6.238337 7.270727 27 C 7.444469 6.341493 5.736993 6.381410 7.477208 28 H 5.701701 4.777897 4.113211 4.545435 5.509451 29 C 7.705480 6.475583 6.229057 7.275183 8.381783 30 H 6.298651 5.103955 5.244071 6.510680 7.473558 31 C 8.169623 6.977973 6.508982 7.344526 8.481009 32 H 8.107929 7.068159 6.339168 6.791149 7.868790 33 H 8.499449 7.254370 7.087516 8.199420 9.311021 34 H 4.350491 3.193590 1.963830 2.518457 3.888639 35 Cl 6.060133 5.047406 3.736850 3.721349 5.021735 36 H 3.286432 2.132411 2.718890 4.058867 4.757616 37 O 9.467059 8.271215 7.736117 8.504440 9.668515 38 C 10.427208 9.187779 8.750179 9.633439 10.817265 39 H 11.378052 10.146480 9.637335 10.444415 11.640900 40 H 10.472816 9.279024 8.997948 9.955961 11.070313 41 H 10.334473 9.034505 8.582289 9.522010 10.758579 6 7 8 9 10 6 C 0.000000 7 C 3.818436 0.000000 8 O 4.202495 1.421634 0.000000 9 C 4.823906 2.358332 1.435731 0.000000 10 C 4.812582 2.389602 2.374343 1.526724 0.000000 11 C 4.784051 1.566888 2.350680 2.384108 1.547854 12 C 4.932428 2.580033 3.674749 3.695530 2.480309 13 O 4.134926 2.716882 4.120578 4.943407 4.349155 14 H 2.149256 2.747121 2.440976 2.953651 3.459713 15 H 3.400560 4.636782 5.812701 6.601517 6.030923 16 H 2.148411 5.378886 6.100320 6.770383 6.476547 17 H 5.832889 3.360085 3.282857 2.192824 1.086702 18 H 4.180826 2.771531 2.890726 2.172415 1.089182 19 H 4.656191 3.113267 2.071081 1.090280 2.184662 20 H 5.760490 2.153606 2.687825 2.705479 2.161964 21 H 1.081084 4.689345 4.828524 5.329738 5.454110 22 H 5.879744 3.058384 2.059293 1.091369 2.177693 23 H 4.217112 2.859658 3.968172 4.017629 2.803474 24 C 6.204897 3.789836 4.878116 4.828739 3.554993 25 C 6.623973 4.909664 6.083270 6.036378 4.668221 26 C 7.350159 4.364617 5.281623 5.184457 4.083183 27 C 7.959120 6.129852 7.289047 7.207671 5.836318 28 H 6.028564 4.978128 6.180054 6.172860 4.804183 29 C 8.578402 5.704841 6.636507 6.513048 5.383078 30 H 7.389149 4.012098 4.728612 4.626824 3.762916 31 C 8.856342 6.475971 7.538691 7.423811 6.146208 32 H 8.474326 7.017632 8.212092 8.136290 6.730827 33 H 9.451173 6.332582 7.148395 7.005334 6.004548 34 H 4.632852 3.691500 5.100410 5.848058 5.107167 35 Cl 6.058424 5.611738 7.024113 7.645039 6.702052 36 H 4.456547 1.089946 2.040433 3.175657 3.307922 37 O 10.111754 7.779608 8.839477 8.709016 7.430233 38 C 11.185258 8.508919 9.468515 9.316681 8.146907 39 H 12.076358 9.530761 10.519993 10.364506 9.160351 40 H 11.312484 8.490427 9.320651 9.026324 7.875265 41 H 11.133250 8.293251 9.263325 9.245388 8.192637 11 12 13 14 15 11 C 0.000000 12 C 1.461964 0.000000 13 O 3.071845 2.607708 0.000000 14 H 3.786381 4.533637 4.472432 0.000000 15 H 5.207423 4.573034 2.668034 4.945197 0.000000 16 H 6.186757 5.883220 4.548746 4.284901 2.481739 17 H 2.200084 2.895356 5.143193 4.485956 6.909965 18 H 2.176858 2.625900 4.362675 3.112366 5.583401 19 H 3.307247 4.472794 5.631364 2.659957 6.934803 20 H 1.086838 2.123195 3.627701 4.612753 6.030031 21 H 5.649297 5.871355 5.215822 2.477795 4.296810 22 H 2.899214 4.280828 5.652808 3.950441 7.537768 23 H 2.161335 1.082402 2.513673 4.196885 3.849408 24 C 2.553078 1.380136 3.270674 5.912448 5.278016 25 C 3.816569 2.415224 3.745818 6.734325 5.169762 26 C 3.063397 2.470310 4.179276 6.781616 6.481065 27 C 4.975868 3.666986 4.850671 8.080122 6.239818 28 H 4.080510 2.621168 3.605144 6.426216 4.479657 29 C 4.426915 3.707491 5.195768 8.123813 7.368166 30 H 2.765588 2.730833 4.394208 6.536860 6.881300 31 C 5.231279 4.177783 5.485852 8.709181 7.269095 32 H 5.927413 4.550140 5.507946 8.805139 6.513299 33 H 5.081464 4.586555 6.018446 8.847948 8.313251 34 H 3.853414 3.063016 1.001934 5.286816 2.353273 35 Cl 5.516157 4.392885 2.972685 7.053705 3.006111 36 H 2.170307 3.043569 2.563733 3.564745 4.768889 37 O 6.541331 5.493342 6.671871 10.023693 8.332644 38 C 7.256198 6.413550 7.622440 10.909489 9.507371 39 H 8.285029 7.375048 8.503872 11.894524 10.242916 40 H 7.139593 6.424247 7.942180 10.857826 9.938467 41 H 7.159508 6.423795 7.373002 10.823537 9.390379 16 17 18 19 20 16 H 0.000000 17 H 7.434105 0.000000 18 H 5.772901 1.768315 0.000000 19 H 6.709670 2.776736 2.386937 0.000000 20 H 7.169832 2.450104 3.056275 3.765956 0.000000 21 H 2.479628 6.438083 4.751996 4.949057 6.625497 22 H 7.827272 2.405352 3.043509 1.774702 2.808214 23 H 4.994175 3.357756 2.508520 4.586566 3.063696 24 C 6.909135 3.624686 3.794837 5.673243 2.723361 25 C 6.922956 4.722680 4.642910 6.773438 4.134615 26 C 8.188990 3.922598 4.625044 6.150762 2.684943 27 C 8.132541 5.736889 5.891466 7.990097 5.094388 28 H 6.117850 4.997991 4.540067 6.783130 4.637151 29 C 9.240340 5.101309 5.882113 7.472518 4.008268 30 H 8.460095 3.581256 4.521302 5.656571 2.044505 31 C 9.223791 5.904747 6.431429 8.308353 5.050804 32 H 8.407957 6.644607 6.668228 8.863007 6.126445 33 H 10.200556 5.635977 6.627300 8.002601 4.468011 34 H 4.604269 5.822565 5.028032 6.516704 4.391404 35 Cl 5.410653 7.267845 6.515891 8.294322 6.003121 36 H 5.816723 4.158405 3.812960 4.007740 2.329622 37 O 10.360114 7.124693 7.711227 9.595607 6.310238 38 C 11.566386 7.750261 8.577033 10.258853 6.826028 39 H 12.339206 8.753214 9.541851 11.290985 7.890864 40 H 11.866600 7.351630 8.359174 9.949871 6.646064 41 H 11.537311 7.879765 8.705796 10.241568 6.637315 21 22 23 24 25 21 H 0.000000 22 H 6.375902 0.000000 23 H 5.135898 4.799201 0.000000 24 C 7.164972 5.221977 2.098178 0.000000 25 C 7.569616 6.529039 2.560069 1.429627 0.000000 26 C 8.313060 5.289059 3.414604 1.425206 2.447754 27 C 8.909833 7.586947 3.918565 2.430050 1.360719 28 H 6.935406 6.817663 2.296321 2.166381 1.079786 29 C 9.555233 6.551243 4.528843 2.430896 2.805945 30 H 8.325293 4.557234 3.796739 2.173991 3.430776 31 C 9.831423 7.607256 4.733003 2.798534 2.397970 32 H 9.398107 8.572276 4.614576 3.421488 2.136838 33 H 10.426273 6.884656 5.488170 3.407805 3.883469 34 H 5.699841 6.566043 2.835410 3.414473 3.507195 35 Cl 7.052464 8.356740 4.061685 4.241912 3.646370 36 H 5.372714 3.630798 3.480435 4.005972 5.149096 37 O 11.087696 8.845158 6.007547 4.115494 3.561784 38 C 12.173054 9.293727 7.078811 5.049901 4.791253 39 H 13.062722 10.358678 7.972165 5.998437 5.572414 40 H 12.265742 8.913447 7.153329 5.107710 5.028847 41 H 12.152921 9.184818 7.163409 5.108231 5.025150 26 27 28 29 30 26 C 0.000000 27 C 2.804338 0.000000 28 H 3.423091 2.120008 0.000000 29 C 1.365041 2.455880 3.885361 0.000000 30 H 1.079036 3.883373 4.321927 2.110552 0.000000 31 C 2.401088 1.412642 3.382756 1.415320 3.377954 32 H 3.883226 1.079719 2.472591 3.421656 4.962208 33 H 2.120441 3.433286 4.962901 1.077593 2.426756 34 H 4.391919 4.484416 3.251898 5.209124 4.811337 35 Cl 5.192003 4.172000 3.238839 5.577695 5.899960 36 H 4.367072 6.255597 5.329187 5.630241 3.940629 37 O 3.629492 2.313047 4.431177 2.412445 4.514684 38 C 4.200007 3.661137 5.745077 2.836249 4.844995 39 H 5.243696 4.326013 6.445721 3.887465 5.923015 40 H 4.130582 4.031715 6.023407 2.825027 4.645145 41 H 4.132278 4.028068 6.011794 2.827056 4.648291 31 32 33 34 35 31 C 0.000000 32 H 2.148892 0.000000 33 H 2.171348 4.309828 0.000000 34 H 5.252091 4.987810 6.087011 0.000000 35 Cl 5.129630 4.257317 6.489775 1.974777 0.000000 36 H 6.469758 7.164346 6.164427 3.545255 5.483985 37 O 1.319229 2.511038 2.701846 6.343237 5.927491 38 C 2.395614 3.951211 2.535942 7.384376 7.101697 39 H 3.239266 4.370783 3.615851 8.182772 7.688430 40 H 2.719999 4.448192 2.337728 7.819947 7.745745 41 H 2.719649 4.439296 2.341981 7.163757 6.965730 36 37 38 39 40 36 H 0.000000 37 O 7.726999 0.000000 38 C 8.360691 1.440282 0.000000 39 H 9.383162 2.017147 1.083708 0.000000 40 H 8.412538 2.084793 1.088233 1.780673 0.000000 41 H 8.010659 2.084542 1.088246 1.780597 1.789670 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3908963 0.1569447 0.1198378 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1897.8684516153 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1897.7767640506 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53856 LenP2D= 109216. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.88D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000227 0.000059 0.001065 Rot= 0.999999 0.001097 0.000034 -0.000067 Ang= 0.13 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26072112. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 2937. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2907 732. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 2937. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 2941 746. Error on total polarization charges = 0.01960 SCF Done: E(RB3LYP) = -1383.68785542 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.53857214D+02 **** Warning!!: The smallest alpha delta epsilon is 0.95691866D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41716 -19.20879 -19.14846 -19.14205 -10.29530 Alpha occ. eigenvalues -- -10.25639 -10.24765 -10.24226 -10.23735 -10.22782 Alpha occ. eigenvalues -- -10.22681 -10.22153 -10.22096 -10.21343 -10.21130 Alpha occ. eigenvalues -- -10.20507 -10.19519 -10.18268 -10.17884 -10.17855 Alpha occ. eigenvalues -- -10.17332 -10.17177 -9.34993 -7.10624 -7.10554 Alpha occ. eigenvalues -- -7.10549 -1.12143 -1.05817 -1.05333 -0.90595 Alpha occ. eigenvalues -- -0.86235 -0.85140 -0.80384 -0.79772 -0.78568 Alpha occ. eigenvalues -- -0.75514 -0.74462 -0.73136 -0.70917 -0.69080 Alpha occ. eigenvalues -- -0.65803 -0.63793 -0.62922 -0.61283 -0.60597 Alpha occ. eigenvalues -- -0.57859 -0.57134 -0.54699 -0.54555 -0.52846 Alpha occ. eigenvalues -- -0.51501 -0.50465 -0.49808 -0.48624 -0.47995 Alpha occ. eigenvalues -- -0.47756 -0.46740 -0.45231 -0.44653 -0.44334 Alpha occ. eigenvalues -- -0.43353 -0.43189 -0.42813 -0.42057 -0.41532 Alpha occ. eigenvalues -- -0.40237 -0.39568 -0.38846 -0.37735 -0.37341 Alpha occ. eigenvalues -- -0.36882 -0.36191 -0.35778 -0.34689 -0.34231 Alpha occ. eigenvalues -- -0.34060 -0.30266 -0.28408 -0.27534 -0.25961 Alpha occ. eigenvalues -- -0.25566 -0.25008 -0.24913 -0.23170 Alpha virt. eigenvalues -- -0.13600 -0.04355 -0.01950 -0.00739 -0.00397 Alpha virt. eigenvalues -- 0.03302 0.04152 0.04588 0.05013 0.05582 Alpha virt. eigenvalues -- 0.06589 0.07369 0.07633 0.08401 0.08514 Alpha virt. eigenvalues -- 0.09260 0.09605 0.09867 0.10492 0.10999 Alpha virt. eigenvalues -- 0.11245 0.11560 0.12177 0.12430 0.13032 Alpha virt. eigenvalues -- 0.13321 0.14261 0.14328 0.15093 0.15927 Alpha virt. eigenvalues -- 0.16687 0.16938 0.17331 0.17857 0.18444 Alpha virt. eigenvalues -- 0.18787 0.19590 0.19920 0.20191 0.20394 Alpha virt. eigenvalues -- 0.21040 0.21280 0.21416 0.21985 0.22716 Alpha virt. eigenvalues -- 0.22840 0.23260 0.23709 0.24413 0.24727 Alpha virt. eigenvalues -- 0.25020 0.25730 0.26336 0.26931 0.27314 Alpha virt. eigenvalues -- 0.27707 0.27996 0.28494 0.29212 0.29426 Alpha virt. eigenvalues -- 0.30174 0.30510 0.31114 0.31861 0.32524 Alpha virt. eigenvalues -- 0.32602 0.33308 0.33434 0.33897 0.34045 Alpha virt. eigenvalues -- 0.34744 0.35083 0.35263 0.35374 0.36225 Alpha virt. eigenvalues -- 0.36456 0.36820 0.37227 0.37794 0.38132 Alpha virt. eigenvalues -- 0.38497 0.38968 0.39326 0.39528 0.40069 Alpha virt. eigenvalues -- 0.40190 0.40416 0.40636 0.41106 0.41514 Alpha virt. eigenvalues -- 0.42144 0.42421 0.42990 0.43020 0.43471 Alpha virt. eigenvalues -- 0.44093 0.44429 0.44987 0.45070 0.45401 Alpha virt. eigenvalues -- 0.45559 0.46153 0.46327 0.46734 0.47329 Alpha virt. eigenvalues -- 0.47512 0.47835 0.48054 0.48342 0.48857 Alpha virt. eigenvalues -- 0.49268 0.49451 0.50390 0.50466 0.51199 Alpha virt. eigenvalues -- 0.51716 0.52032 0.52705 0.53592 0.54112 Alpha virt. eigenvalues -- 0.54313 0.55222 0.55844 0.57307 0.58069 Alpha virt. eigenvalues -- 0.58438 0.58527 0.59427 0.59864 0.60423 Alpha virt. eigenvalues -- 0.60743 0.61328 0.61794 0.61880 0.62686 Alpha virt. eigenvalues -- 0.63347 0.64177 0.64540 0.65199 0.65993 Alpha virt. eigenvalues -- 0.66340 0.67249 0.67359 0.67574 0.67838 Alpha virt. eigenvalues -- 0.68234 0.69036 0.69400 0.71131 0.71359 Alpha virt. eigenvalues -- 0.71840 0.72342 0.73180 0.73507 0.74073 Alpha virt. eigenvalues -- 0.74675 0.75194 0.75602 0.76447 0.77182 Alpha virt. eigenvalues -- 0.77380 0.78061 0.78899 0.79256 0.79542 Alpha virt. eigenvalues -- 0.80176 0.81287 0.81537 0.82162 0.83017 Alpha virt. eigenvalues -- 0.83483 0.84510 0.84995 0.86178 0.86526 Alpha virt. eigenvalues -- 0.87296 0.87550 0.88314 0.88947 0.89630 Alpha virt. eigenvalues -- 0.90671 0.90996 0.91834 0.92167 0.92663 Alpha virt. eigenvalues -- 0.92971 0.93846 0.94798 0.95167 0.95458 Alpha virt. eigenvalues -- 0.95759 0.96145 0.96729 0.97392 0.97732 Alpha virt. eigenvalues -- 0.98117 0.99348 0.99483 0.99786 1.00322 Alpha virt. eigenvalues -- 1.00905 1.01276 1.01762 1.02868 1.03100 Alpha virt. eigenvalues -- 1.04167 1.04526 1.04968 1.05604 1.06347 Alpha virt. eigenvalues -- 1.06912 1.07880 1.08019 1.08459 1.09091 Alpha virt. eigenvalues -- 1.09617 1.10680 1.11001 1.11675 1.12872 Alpha virt. eigenvalues -- 1.13077 1.14430 1.15525 1.15830 1.16633 Alpha virt. eigenvalues -- 1.16940 1.17439 1.17977 1.18511 1.19023 Alpha virt. eigenvalues -- 1.19264 1.20213 1.20661 1.21418 1.21796 Alpha virt. eigenvalues -- 1.22388 1.23441 1.23698 1.24935 1.25325 Alpha virt. eigenvalues -- 1.25679 1.26885 1.27413 1.27816 1.28977 Alpha virt. eigenvalues -- 1.29636 1.30211 1.30407 1.31276 1.31708 Alpha virt. eigenvalues -- 1.32196 1.33010 1.33416 1.34040 1.34552 Alpha virt. eigenvalues -- 1.34940 1.35242 1.35475 1.36344 1.36758 Alpha virt. eigenvalues -- 1.38015 1.38341 1.38850 1.39188 1.39541 Alpha virt. eigenvalues -- 1.39956 1.40343 1.41577 1.42195 1.43033 Alpha virt. eigenvalues -- 1.43679 1.44020 1.44528 1.45002 1.45285 Alpha virt. eigenvalues -- 1.45784 1.47263 1.47491 1.48094 1.49246 Alpha virt. eigenvalues -- 1.49465 1.50323 1.50632 1.51370 1.52184 Alpha virt. eigenvalues -- 1.52515 1.52613 1.53207 1.54322 1.55169 Alpha virt. eigenvalues -- 1.55534 1.56494 1.56989 1.57516 1.58568 Alpha virt. eigenvalues -- 1.59101 1.59851 1.60059 1.61664 1.62589 Alpha virt. eigenvalues -- 1.63384 1.63675 1.64271 1.65214 1.65531 Alpha virt. eigenvalues -- 1.66419 1.67208 1.67634 1.67939 1.69616 Alpha virt. eigenvalues -- 1.70587 1.72190 1.72749 1.73237 1.74246 Alpha virt. eigenvalues -- 1.74879 1.76260 1.77475 1.78200 1.79256 Alpha virt. eigenvalues -- 1.79902 1.81190 1.81325 1.82735 1.83410 Alpha virt. eigenvalues -- 1.84052 1.84357 1.85285 1.85955 1.86704 Alpha virt. eigenvalues -- 1.87372 1.87726 1.88645 1.90002 1.90084 Alpha virt. eigenvalues -- 1.90933 1.91476 1.93445 1.93530 1.94351 Alpha virt. eigenvalues -- 1.95372 1.96879 1.97622 1.98583 1.99461 Alpha virt. eigenvalues -- 2.00249 2.00294 2.01352 2.03097 2.03547 Alpha virt. eigenvalues -- 2.04071 2.05229 2.06372 2.07434 2.08941 Alpha virt. eigenvalues -- 2.10046 2.10815 2.11264 2.11857 2.13247 Alpha virt. eigenvalues -- 2.14262 2.15091 2.15934 2.16495 2.16919 Alpha virt. eigenvalues -- 2.17339 2.18234 2.18442 2.19328 2.20026 Alpha virt. eigenvalues -- 2.21612 2.22214 2.22605 2.23578 2.24133 Alpha virt. eigenvalues -- 2.25150 2.26259 2.26954 2.28081 2.28690 Alpha virt. eigenvalues -- 2.29092 2.30924 2.32049 2.32248 2.33143 Alpha virt. eigenvalues -- 2.33910 2.34847 2.35627 2.36982 2.37287 Alpha virt. eigenvalues -- 2.37811 2.38579 2.40494 2.42416 2.42813 Alpha virt. eigenvalues -- 2.43574 2.45550 2.46761 2.48044 2.49152 Alpha virt. eigenvalues -- 2.50032 2.50546 2.52548 2.53709 2.54374 Alpha virt. eigenvalues -- 2.55247 2.56293 2.58346 2.58457 2.60501 Alpha virt. eigenvalues -- 2.61841 2.62640 2.62805 2.63690 2.63916 Alpha virt. eigenvalues -- 2.66191 2.66248 2.67233 2.67594 2.68343 Alpha virt. eigenvalues -- 2.69391 2.70486 2.70536 2.71470 2.72073 Alpha virt. eigenvalues -- 2.72331 2.73326 2.73572 2.74180 2.75779 Alpha virt. eigenvalues -- 2.75890 2.76431 2.76544 2.76885 2.77906 Alpha virt. eigenvalues -- 2.78667 2.78747 2.79897 2.80148 2.81108 Alpha virt. eigenvalues -- 2.82185 2.82764 2.83659 2.84023 2.84530 Alpha virt. eigenvalues -- 2.85280 2.85424 2.86244 2.86554 2.87243 Alpha virt. eigenvalues -- 2.87880 2.88833 2.89149 2.89422 2.90951 Alpha virt. eigenvalues -- 2.91601 2.92085 2.92865 2.93236 2.93449 Alpha virt. eigenvalues -- 2.95222 2.95702 2.95723 2.96315 2.97378 Alpha virt. eigenvalues -- 2.98002 2.98139 2.98670 2.99387 3.00177 Alpha virt. eigenvalues -- 3.01006 3.01185 3.01570 3.02400 3.02966 Alpha virt. eigenvalues -- 3.03090 3.03542 3.04368 3.04726 3.05255 Alpha virt. eigenvalues -- 3.05863 3.06129 3.06866 3.07134 3.07450 Alpha virt. eigenvalues -- 3.08762 3.09683 3.10134 3.10304 3.11119 Alpha virt. eigenvalues -- 3.12168 3.12673 3.13292 3.13454 3.13812 Alpha virt. eigenvalues -- 3.15195 3.15394 3.15972 3.16317 3.16589 Alpha virt. eigenvalues -- 3.17562 3.17736 3.18972 3.19517 3.20179 Alpha virt. eigenvalues -- 3.20579 3.21319 3.22120 3.22836 3.23338 Alpha virt. eigenvalues -- 3.23913 3.24767 3.24918 3.25596 3.26496 Alpha virt. eigenvalues -- 3.26812 3.27382 3.27661 3.28310 3.28390 Alpha virt. eigenvalues -- 3.29050 3.29487 3.30881 3.31010 3.31490 Alpha virt. eigenvalues -- 3.32537 3.33908 3.34397 3.35136 3.35323 Alpha virt. eigenvalues -- 3.35725 3.36916 3.37342 3.37874 3.38219 Alpha virt. eigenvalues -- 3.38545 3.38878 3.40150 3.41154 3.41608 Alpha virt. eigenvalues -- 3.42363 3.42920 3.43640 3.44646 3.44931 Alpha virt. eigenvalues -- 3.45026 3.45622 3.45901 3.46147 3.47438 Alpha virt. eigenvalues -- 3.48363 3.48855 3.49475 3.50087 3.50966 Alpha virt. eigenvalues -- 3.51076 3.51286 3.52362 3.52397 3.53042 Alpha virt. eigenvalues -- 3.53801 3.54661 3.55140 3.56298 3.56472 Alpha virt. eigenvalues -- 3.57469 3.58648 3.59409 3.59554 3.60242 Alpha virt. eigenvalues -- 3.61502 3.62045 3.63540 3.63575 3.64224 Alpha virt. eigenvalues -- 3.64752 3.66607 3.67376 3.67542 3.67718 Alpha virt. eigenvalues -- 3.68583 3.69285 3.70682 3.71251 3.72162 Alpha virt. eigenvalues -- 3.72313 3.73061 3.73579 3.74287 3.75419 Alpha virt. eigenvalues -- 3.76376 3.76928 3.77292 3.77718 3.78282 Alpha virt. eigenvalues -- 3.79668 3.79802 3.80173 3.81007 3.81442 Alpha virt. eigenvalues -- 3.82104 3.82429 3.83086 3.84236 3.84996 Alpha virt. eigenvalues -- 3.85384 3.86114 3.86307 3.86652 3.86936 Alpha virt. eigenvalues -- 3.88057 3.88640 3.88885 3.90176 3.90360 Alpha virt. eigenvalues -- 3.91160 3.91649 3.91913 3.92839 3.94351 Alpha virt. eigenvalues -- 3.95160 3.95998 3.96979 3.97575 3.97919 Alpha virt. eigenvalues -- 3.98522 3.98938 3.99435 4.00771 4.01680 Alpha virt. eigenvalues -- 4.02558 4.03105 4.04617 4.05173 4.05745 Alpha virt. eigenvalues -- 4.06328 4.07927 4.08218 4.09092 4.09260 Alpha virt. eigenvalues -- 4.09490 4.10360 4.10934 4.11800 4.12079 Alpha virt. eigenvalues -- 4.13074 4.13572 4.14267 4.15201 4.15692 Alpha virt. eigenvalues -- 4.16230 4.18495 4.18856 4.19029 4.19647 Alpha virt. eigenvalues -- 4.20609 4.20920 4.21205 4.22038 4.22722 Alpha virt. eigenvalues -- 4.22972 4.23753 4.24377 4.24516 4.25451 Alpha virt. eigenvalues -- 4.25978 4.26916 4.27934 4.28495 4.28748 Alpha virt. eigenvalues -- 4.29030 4.29870 4.30189 4.31636 4.32821 Alpha virt. eigenvalues -- 4.33815 4.34173 4.35149 4.35887 4.37150 Alpha virt. eigenvalues -- 4.37708 4.38487 4.38651 4.40235 4.42482 Alpha virt. eigenvalues -- 4.43824 4.44003 4.45480 4.45573 4.47296 Alpha virt. eigenvalues -- 4.47826 4.48354 4.49018 4.50376 4.51817 Alpha virt. eigenvalues -- 4.52333 4.52836 4.53152 4.53984 4.55000 Alpha virt. eigenvalues -- 4.56656 4.58522 4.59649 4.60295 4.60931 Alpha virt. eigenvalues -- 4.61138 4.63599 4.65180 4.65858 4.66968 Alpha virt. eigenvalues -- 4.67890 4.68676 4.69296 4.69783 4.70438 Alpha virt. eigenvalues -- 4.70864 4.71283 4.72586 4.72761 4.74006 Alpha virt. eigenvalues -- 4.74520 4.75501 4.76764 4.77519 4.80075 Alpha virt. eigenvalues -- 4.81209 4.81527 4.82736 4.83375 4.84319 Alpha virt. eigenvalues -- 4.87300 4.88736 4.89807 4.90630 4.90756 Alpha virt. eigenvalues -- 4.92081 4.93549 4.94244 4.95816 4.96231 Alpha virt. eigenvalues -- 4.96317 4.97033 4.99456 5.00060 5.00304 Alpha virt. eigenvalues -- 5.02176 5.02485 5.04327 5.04710 5.06568 Alpha virt. eigenvalues -- 5.08233 5.09046 5.11074 5.12036 5.13637 Alpha virt. eigenvalues -- 5.14248 5.14727 5.16243 5.17576 5.18331 Alpha virt. eigenvalues -- 5.18635 5.18965 5.21349 5.23363 5.24804 Alpha virt. eigenvalues -- 5.25196 5.26017 5.26741 5.28350 5.29511 Alpha virt. eigenvalues -- 5.30366 5.30764 5.31718 5.32280 5.34492 Alpha virt. eigenvalues -- 5.35476 5.36416 5.37238 5.39363 5.40285 Alpha virt. eigenvalues -- 5.42172 5.42694 5.43658 5.45465 5.48260 Alpha virt. eigenvalues -- 5.50600 5.51921 5.52417 5.53976 5.54724 Alpha virt. eigenvalues -- 5.54794 5.55536 5.57138 5.58847 5.60267 Alpha virt. eigenvalues -- 5.62267 5.64070 5.64769 5.65907 5.68576 Alpha virt. eigenvalues -- 5.69630 5.71372 5.73232 5.75066 5.76650 Alpha virt. eigenvalues -- 5.79715 5.81480 5.84477 5.87686 5.89353 Alpha virt. eigenvalues -- 5.92930 5.95570 5.99875 6.01332 6.05885 Alpha virt. eigenvalues -- 6.07421 6.09542 6.09744 6.19079 6.20689 Alpha virt. eigenvalues -- 6.25456 6.31654 6.33431 6.42162 6.43365 Alpha virt. eigenvalues -- 6.49559 6.58345 6.66410 6.68333 6.78642 Alpha virt. eigenvalues -- 6.81257 6.84288 6.85743 6.90564 6.90793 Alpha virt. eigenvalues -- 6.92008 6.92720 7.15599 7.17070 7.25772 Alpha virt. eigenvalues -- 7.28403 7.41086 7.47034 7.48297 7.57384 Alpha virt. eigenvalues -- 8.13128 8.13636 8.17013 8.19951 8.27386 Alpha virt. eigenvalues -- 10.78469 10.82266 10.96620 22.67468 22.79807 Alpha virt. eigenvalues -- 23.02352 23.06253 23.11768 23.14131 23.14685 Alpha virt. eigenvalues -- 23.20089 23.22270 23.25823 23.27799 23.32903 Alpha virt. eigenvalues -- 23.35753 23.41001 23.47859 23.55491 24.02423 Alpha virt. eigenvalues -- 24.05891 24.81527 44.23977 44.31235 44.41742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.348468 0.006065 0.269859 -0.281859 0.149397 0.294818 2 C 0.006065 6.450703 -0.465446 0.349204 -0.300976 0.159289 3 C 0.269859 -0.465446 5.941121 -0.032837 0.313470 -0.290317 4 C -0.281859 0.349204 -0.032837 5.504619 0.114986 0.175162 5 C 0.149397 -0.300976 0.313470 0.114986 5.270541 0.275082 6 C 0.294818 0.159289 -0.290317 0.175162 0.275082 5.166113 7 C -0.057004 0.264177 -0.091302 0.011658 -0.006188 0.008485 8 O 0.034399 -0.124117 0.008054 -0.000649 0.000528 0.001230 9 C -0.014610 0.037711 0.002918 0.000245 -0.000232 -0.000727 10 C 0.009029 -0.048680 0.002507 -0.001111 0.000643 -0.000425 11 C 0.040573 -0.071471 -0.032733 -0.001230 -0.000706 0.002369 12 C -0.012131 0.019271 -0.025380 0.001190 0.000595 -0.001284 13 O 0.004592 -0.168263 0.380149 -0.079489 0.012303 -0.001932 14 H 0.439450 -0.067361 0.016643 -0.007415 0.013452 -0.035130 15 H -0.014137 0.046637 -0.114186 0.454841 -0.079992 0.025482 16 H 0.009897 -0.004761 0.012281 -0.037957 0.427700 -0.038154 17 H -0.000231 0.000618 -0.000019 -0.000015 0.000004 -0.000012 18 H 0.000788 0.001281 0.002407 -0.000004 -0.000099 0.000705 19 H -0.003489 0.012194 -0.000577 0.000081 -0.000094 -0.000533 20 H -0.001199 0.011877 -0.000539 0.000118 -0.000013 0.000035 21 H -0.044057 0.012260 -0.004971 0.012232 -0.039886 0.433967 22 H 0.000899 -0.002597 0.000360 -0.000018 0.000007 0.000030 23 H -0.002958 0.016494 -0.011856 0.006665 -0.001386 0.001213 24 C 0.001972 -0.036381 0.026561 -0.002443 0.000919 -0.000677 25 C -0.000168 0.000698 -0.001500 0.000080 -0.000046 0.000056 26 C -0.000056 0.000406 0.001010 0.000346 -0.000036 0.000012 27 C 0.000046 -0.000841 0.000340 -0.000343 0.000072 -0.000019 28 H -0.000070 -0.000630 0.000534 0.001616 -0.000183 0.000033 29 C 0.000015 -0.000187 -0.000007 -0.000054 0.000005 -0.000002 30 H 0.000012 -0.000184 0.000094 0.000011 -0.000001 0.000001 31 C -0.000005 0.000079 0.000034 0.000039 -0.000004 0.000001 32 H 0.000000 -0.000004 -0.000001 -0.000004 0.000001 -0.000000 33 H 0.000000 -0.000000 -0.000001 -0.000000 0.000000 -0.000000 34 H 0.001359 0.008353 -0.027642 -0.014924 0.004711 -0.000998 35 Cl -0.000558 0.001131 -0.006581 -0.006247 -0.006375 0.000678 36 H 0.002454 -0.064826 0.000520 0.000643 -0.000449 0.000450 37 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 40 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.057004 0.034399 -0.014610 0.009029 0.040573 -0.012131 2 C 0.264177 -0.124117 0.037711 -0.048680 -0.071471 0.019271 3 C -0.091302 0.008054 0.002918 0.002507 -0.032733 -0.025380 4 C 0.011658 -0.000649 0.000245 -0.001111 -0.001230 0.001190 5 C -0.006188 0.000528 -0.000232 0.000643 -0.000706 0.000595 6 C 0.008485 0.001230 -0.000727 -0.000425 0.002369 -0.001284 7 C 4.789402 0.326426 -0.050222 -0.016465 0.276489 -0.042034 8 O 0.326426 8.044493 0.281811 -0.065806 -0.071180 0.009721 9 C -0.050222 0.281811 4.746857 0.266871 -0.069677 0.006232 10 C -0.016465 -0.065806 0.266871 5.012931 0.307277 -0.029024 11 C 0.276489 -0.071180 -0.069677 0.307277 5.091204 0.137082 12 C -0.042034 0.009721 0.006232 -0.029024 0.137082 5.560271 13 O 0.011597 -0.000131 0.000167 0.001279 0.016172 -0.008742 14 H -0.009030 0.023045 -0.003765 0.000928 0.003727 -0.000319 15 H -0.000634 0.000009 -0.000003 -0.000025 0.000361 0.000491 16 H 0.000182 0.000001 0.000000 0.000002 -0.000020 0.000004 17 H 0.008127 0.004122 -0.022069 0.411955 -0.027752 -0.000603 18 H -0.018337 0.004966 -0.030885 0.422012 -0.022051 -0.002635 19 H 0.016421 -0.050993 0.421665 -0.038569 -0.005704 -0.000096 20 H -0.018370 0.008982 0.005516 -0.040550 0.441745 -0.049115 21 H -0.000318 -0.000129 0.000042 -0.000033 -0.000001 -0.000004 22 H -0.023489 -0.035996 0.413344 -0.028082 0.019673 -0.000558 23 H -0.007334 -0.000177 0.000040 -0.006313 -0.034500 0.413343 24 C 0.017275 -0.000271 0.001122 0.005450 -0.036873 0.160018 25 C -0.000254 0.000059 0.000048 0.001806 0.019244 -0.056582 26 C -0.003333 -0.000111 -0.000388 -0.001328 -0.019469 -0.103662 27 C 0.000049 -0.000001 -0.000004 -0.000025 -0.004888 -0.015942 28 H 0.000183 0.000002 0.000015 0.000171 0.002225 -0.018691 29 C -0.000412 -0.000008 -0.000075 0.000411 -0.002227 0.019627 30 H -0.001294 -0.000173 -0.000087 0.000272 0.001542 -0.006604 31 C 0.000007 -0.000000 -0.000001 0.000094 0.000642 -0.007371 32 H -0.000001 -0.000000 0.000000 -0.000002 -0.000003 -0.000484 33 H 0.000003 0.000000 0.000001 -0.000009 0.000102 -0.000518 34 H -0.004935 -0.000002 -0.000010 -0.000016 -0.000758 0.004638 35 Cl 0.000942 -0.000000 0.000002 0.000003 0.000625 -0.014432 36 H 0.382031 -0.022943 0.003145 0.008480 0.000884 -0.003015 37 O -0.000000 0.000000 -0.000000 -0.000000 -0.000004 0.000054 38 C -0.000000 -0.000000 -0.000000 0.000000 0.000001 0.000062 39 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000001 40 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000005 41 H 0.000000 -0.000000 0.000000 -0.000000 0.000001 -0.000002 13 14 15 16 17 18 1 C 0.004592 0.439450 -0.014137 0.009897 -0.000231 0.000788 2 C -0.168263 -0.067361 0.046637 -0.004761 0.000618 0.001281 3 C 0.380149 0.016643 -0.114186 0.012281 -0.000019 0.002407 4 C -0.079489 -0.007415 0.454841 -0.037957 -0.000015 -0.000004 5 C 0.012303 0.013452 -0.079992 0.427700 0.000004 -0.000099 6 C -0.001932 -0.035130 0.025482 -0.038154 -0.000012 0.000705 7 C 0.011597 -0.009030 -0.000634 0.000182 0.008127 -0.018337 8 O -0.000131 0.023045 0.000009 0.000001 0.004122 0.004966 9 C 0.000167 -0.003765 -0.000003 0.000000 -0.022069 -0.030885 10 C 0.001279 0.000928 -0.000025 0.000002 0.411955 0.422012 11 C 0.016172 0.003727 0.000361 -0.000020 -0.027752 -0.022051 12 C -0.008742 -0.000319 0.000491 0.000004 -0.000603 -0.002635 13 O 7.959851 -0.000128 -0.004599 -0.000181 0.000007 -0.000077 14 H -0.000128 0.485961 -0.000076 -0.000246 -0.000057 0.000603 15 H -0.004599 -0.000076 0.545457 -0.008185 -0.000000 0.000008 16 H -0.000181 -0.000246 -0.008185 0.495079 -0.000000 -0.000001 17 H 0.000007 -0.000057 -0.000000 -0.000000 0.541955 -0.020047 18 H -0.000077 0.000603 0.000008 -0.000001 -0.020047 0.557453 19 H 0.000008 -0.005825 0.000000 -0.000000 0.003967 -0.014189 20 H -0.000521 -0.000180 -0.000002 -0.000000 -0.004569 0.004277 21 H 0.000012 -0.003998 0.000014 -0.003884 0.000001 -0.000015 22 H -0.000006 0.001012 0.000000 0.000000 -0.008299 0.007295 23 H -0.017958 -0.000110 0.000330 -0.000008 0.000144 0.001097 24 C 0.008477 0.000113 -0.001199 0.000012 0.000376 0.000122 25 C 0.007466 -0.000003 0.000470 -0.000002 0.000208 0.000138 26 C -0.003242 0.000004 0.000034 -0.000000 0.000171 0.000411 27 C 0.000241 0.000000 -0.000200 0.000000 -0.000013 -0.000040 28 H -0.000121 0.000001 0.000079 -0.000002 0.000003 0.000018 29 C -0.000143 0.000000 -0.000008 0.000000 -0.000163 0.000051 30 H -0.000041 0.000001 0.000001 -0.000000 0.000023 0.000053 31 C 0.000122 -0.000000 0.000015 -0.000000 -0.000007 0.000009 32 H -0.000003 0.000000 -0.000004 0.000000 0.000000 -0.000000 33 H -0.000000 0.000000 -0.000000 0.000000 0.000002 -0.000000 34 H 0.319241 0.000040 -0.000537 -0.000002 -0.000001 0.000006 35 Cl -0.053227 -0.000002 0.041841 -0.000194 0.000000 -0.000001 36 H 0.008072 0.000832 0.000085 0.000000 -0.000406 0.000107 37 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 38 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 40 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C -0.003489 -0.001199 -0.044057 0.000899 -0.002958 0.001972 2 C 0.012194 0.011877 0.012260 -0.002597 0.016494 -0.036381 3 C -0.000577 -0.000539 -0.004971 0.000360 -0.011856 0.026561 4 C 0.000081 0.000118 0.012232 -0.000018 0.006665 -0.002443 5 C -0.000094 -0.000013 -0.039886 0.000007 -0.001386 0.000919 6 C -0.000533 0.000035 0.433967 0.000030 0.001213 -0.000677 7 C 0.016421 -0.018370 -0.000318 -0.023489 -0.007334 0.017275 8 O -0.050993 0.008982 -0.000129 -0.035996 -0.000177 -0.000271 9 C 0.421665 0.005516 0.000042 0.413344 0.000040 0.001122 10 C -0.038569 -0.040550 -0.000033 -0.028082 -0.006313 0.005450 11 C -0.005704 0.441745 -0.000001 0.019673 -0.034500 -0.036873 12 C -0.000096 -0.049115 -0.000004 -0.000558 0.413343 0.160018 13 O 0.000008 -0.000521 0.000012 -0.000006 -0.017958 0.008477 14 H -0.005825 -0.000180 -0.003998 0.001012 -0.000110 0.000113 15 H 0.000000 -0.000002 0.000014 0.000000 0.000330 -0.001199 16 H -0.000000 -0.000000 -0.003884 0.000000 -0.000008 0.000012 17 H 0.003967 -0.004569 0.000001 -0.008299 0.000144 0.000376 18 H -0.014189 0.004277 -0.000015 0.007295 0.001097 0.000122 19 H 0.623472 0.000964 0.000041 -0.052617 -0.000040 -0.000082 20 H 0.000964 0.574550 0.000000 -0.001913 0.002272 -0.000864 21 H 0.000041 0.000000 0.493184 -0.000002 0.000002 -0.000004 22 H -0.052617 -0.001913 -0.000002 0.608845 0.000011 0.000005 23 H -0.000040 0.002272 0.000002 0.000011 0.479483 -0.013908 24 C -0.000082 -0.000864 -0.000004 0.000005 -0.013908 5.515812 25 C -0.000002 0.001068 0.000000 0.000007 -0.010523 0.045986 26 C -0.000038 -0.005950 -0.000000 0.000116 0.010801 0.251065 27 C 0.000000 -0.000202 -0.000000 -0.000001 -0.000238 0.219703 28 H -0.000000 0.000007 0.000000 0.000000 0.002284 -0.065824 29 C -0.000003 0.000152 -0.000000 0.000029 -0.000882 0.074716 30 H -0.000027 0.000509 -0.000000 0.000185 0.000107 -0.019423 31 C -0.000000 -0.000046 0.000000 0.000001 0.000194 -0.194342 32 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000059 0.016846 33 H 0.000000 0.000041 -0.000000 -0.000000 0.000004 0.008636 34 H -0.000001 -0.000106 -0.000009 0.000001 -0.000450 0.001487 35 Cl 0.000000 0.000005 0.000003 -0.000000 -0.000355 0.019716 36 H -0.001248 -0.009776 0.000014 0.001086 0.000540 0.000792 37 O -0.000000 -0.000000 0.000000 0.000000 0.000001 -0.002067 38 C -0.000000 0.000001 0.000000 0.000000 0.000000 0.000596 39 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000078 40 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000324 41 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000208 25 26 27 28 29 30 1 C -0.000168 -0.000056 0.000046 -0.000070 0.000015 0.000012 2 C 0.000698 0.000406 -0.000841 -0.000630 -0.000187 -0.000184 3 C -0.001500 0.001010 0.000340 0.000534 -0.000007 0.000094 4 C 0.000080 0.000346 -0.000343 0.001616 -0.000054 0.000011 5 C -0.000046 -0.000036 0.000072 -0.000183 0.000005 -0.000001 6 C 0.000056 0.000012 -0.000019 0.000033 -0.000002 0.000001 7 C -0.000254 -0.003333 0.000049 0.000183 -0.000412 -0.001294 8 O 0.000059 -0.000111 -0.000001 0.000002 -0.000008 -0.000173 9 C 0.000048 -0.000388 -0.000004 0.000015 -0.000075 -0.000087 10 C 0.001806 -0.001328 -0.000025 0.000171 0.000411 0.000272 11 C 0.019244 -0.019469 -0.004888 0.002225 -0.002227 0.001542 12 C -0.056582 -0.103662 -0.015942 -0.018691 0.019627 -0.006604 13 O 0.007466 -0.003242 0.000241 -0.000121 -0.000143 -0.000041 14 H -0.000003 0.000004 0.000000 0.000001 0.000000 0.000001 15 H 0.000470 0.000034 -0.000200 0.000079 -0.000008 0.000001 16 H -0.000002 -0.000000 0.000000 -0.000002 0.000000 -0.000000 17 H 0.000208 0.000171 -0.000013 0.000003 -0.000163 0.000023 18 H 0.000138 0.000411 -0.000040 0.000018 0.000051 0.000053 19 H -0.000002 -0.000038 0.000000 -0.000000 -0.000003 -0.000027 20 H 0.001068 -0.005950 -0.000202 0.000007 0.000152 0.000509 21 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000007 0.000116 -0.000001 0.000000 0.000029 0.000185 23 H -0.010523 0.010801 -0.000238 0.002284 -0.000882 0.000107 24 C 0.045986 0.251065 0.219703 -0.065824 0.074716 -0.019423 25 C 5.433372 0.101238 0.103755 0.443816 -0.153233 0.005883 26 C 0.101238 5.294236 -0.178338 0.018250 0.222824 0.405603 27 C 0.103755 -0.178338 5.432257 -0.062456 0.153215 -0.000542 28 H 0.443816 0.018250 -0.062456 0.514010 -0.008352 -0.000038 29 C -0.153233 0.222824 0.153215 -0.008352 5.333810 -0.009652 30 H 0.005883 0.405603 -0.000542 -0.000038 -0.009652 0.462274 31 C 0.194506 0.176095 0.102652 0.026780 0.149693 0.002289 32 H -0.040601 -0.007467 0.450446 -0.008799 0.017740 0.000044 33 H -0.001384 -0.024390 0.005293 -0.000015 0.432216 -0.002866 34 H -0.002360 -0.000588 0.002017 -0.001950 0.000294 -0.000002 35 Cl -0.050609 -0.000623 0.024991 0.030920 0.001144 -0.000009 36 H -0.000153 0.001249 -0.000013 -0.000005 0.000052 0.000365 37 O 0.001139 0.013517 -0.049007 -0.000143 -0.081762 -0.000059 38 C -0.000158 -0.005601 0.001538 0.000028 -0.007863 -0.000057 39 H 0.000115 0.000505 -0.001113 0.000000 -0.000885 0.000002 40 H -0.000303 -0.002358 0.002355 -0.000002 0.004107 -0.000024 41 H -0.000157 -0.001591 0.001628 -0.000002 0.003843 -0.000007 31 32 33 34 35 36 1 C -0.000005 0.000000 0.000000 0.001359 -0.000558 0.002454 2 C 0.000079 -0.000004 -0.000000 0.008353 0.001131 -0.064826 3 C 0.000034 -0.000001 -0.000001 -0.027642 -0.006581 0.000520 4 C 0.000039 -0.000004 -0.000000 -0.014924 -0.006247 0.000643 5 C -0.000004 0.000001 0.000000 0.004711 -0.006375 -0.000449 6 C 0.000001 -0.000000 -0.000000 -0.000998 0.000678 0.000450 7 C 0.000007 -0.000001 0.000003 -0.004935 0.000942 0.382031 8 O -0.000000 -0.000000 0.000000 -0.000002 -0.000000 -0.022943 9 C -0.000001 0.000000 0.000001 -0.000010 0.000002 0.003145 10 C 0.000094 -0.000002 -0.000009 -0.000016 0.000003 0.008480 11 C 0.000642 -0.000003 0.000102 -0.000758 0.000625 0.000884 12 C -0.007371 -0.000484 -0.000518 0.004638 -0.014432 -0.003015 13 O 0.000122 -0.000003 -0.000000 0.319241 -0.053227 0.008072 14 H -0.000000 0.000000 0.000000 0.000040 -0.000002 0.000832 15 H 0.000015 -0.000004 -0.000000 -0.000537 0.041841 0.000085 16 H -0.000000 0.000000 0.000000 -0.000002 -0.000194 0.000000 17 H -0.000007 0.000000 0.000002 -0.000001 0.000000 -0.000406 18 H 0.000009 -0.000000 -0.000000 0.000006 -0.000001 0.000107 19 H -0.000000 0.000000 0.000000 -0.000001 0.000000 -0.001248 20 H -0.000046 -0.000000 0.000041 -0.000106 0.000005 -0.009776 21 H 0.000000 -0.000000 -0.000000 -0.000009 0.000003 0.000014 22 H 0.000001 -0.000000 -0.000000 0.000001 -0.000000 0.001086 23 H 0.000194 -0.000059 0.000004 -0.000450 -0.000355 0.000540 24 C -0.194342 0.016846 0.008636 0.001487 0.019716 0.000792 25 C 0.194506 -0.040601 -0.001384 -0.002360 -0.050609 -0.000153 26 C 0.176095 -0.007467 -0.024390 -0.000588 -0.000623 0.001249 27 C 0.102652 0.450446 0.005293 0.002017 0.024991 -0.000013 28 H 0.026780 -0.008799 -0.000015 -0.001950 0.030920 -0.000005 29 C 0.149693 0.017740 0.432216 0.000294 0.001144 0.000052 30 H 0.002289 0.000044 -0.002866 -0.000002 -0.000009 0.000365 31 C 5.017562 -0.077642 -0.039156 -0.000575 -0.004398 0.000007 32 H -0.077642 0.485645 0.000014 0.000045 0.001041 0.000000 33 H -0.039156 0.000014 0.469414 0.000002 0.000008 -0.000002 34 H -0.000575 0.000045 0.000002 0.394242 0.087805 0.000176 35 Cl -0.004398 0.001041 0.000008 0.087805 17.755269 0.000021 36 H 0.000007 0.000000 -0.000002 0.000176 0.000021 0.571000 37 O 0.405764 0.010502 -0.007658 0.000000 0.000003 0.000000 38 C -0.054392 -0.000465 0.003408 -0.000000 -0.000005 0.000000 39 H 0.003111 -0.000213 -0.000494 -0.000000 0.000000 0.000000 40 H -0.007737 0.000154 0.001278 0.000000 0.000000 0.000000 41 H -0.007825 0.000128 0.001159 -0.000000 -0.000000 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 0.000000 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 8 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 9 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 C -0.000000 0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000001 -0.000000 -0.000000 0.000001 12 C 0.000054 0.000062 -0.000001 0.000005 -0.000002 13 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 0.000000 0.000000 17 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 -0.000000 0.000000 0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.002067 0.000596 -0.000078 0.000324 0.000208 25 C 0.001139 -0.000158 0.000115 -0.000303 -0.000157 26 C 0.013517 -0.005601 0.000505 -0.002358 -0.001591 27 C -0.049007 0.001538 -0.001113 0.002355 0.001628 28 H -0.000143 0.000028 0.000000 -0.000002 -0.000002 29 C -0.081762 -0.007863 -0.000885 0.004107 0.003843 30 H -0.000059 -0.000057 0.000002 -0.000024 -0.000007 31 C 0.405764 -0.054392 0.003111 -0.007737 -0.007825 32 H 0.010502 -0.000465 -0.000213 0.000154 0.000128 33 H -0.007658 0.003408 -0.000494 0.001278 0.001159 34 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl 0.000003 -0.000005 0.000000 0.000000 -0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.807320 0.229663 -0.027085 -0.036256 -0.035919 38 C 0.229663 4.764333 0.404156 0.409227 0.409757 39 H -0.027085 0.404156 0.516419 -0.018667 -0.018544 40 H -0.036256 0.409227 -0.018667 0.538575 -0.031388 41 H -0.035919 0.409757 -0.018544 -0.031388 0.536905 Mulliken charges: 1 1 C -0.181560 2 C -0.041726 3 C 0.127031 4 C -0.167138 5 C -0.147746 6 C -0.175001 7 C 0.237501 8 O -0.375161 9 C 0.005003 10 C -0.175658 11 C 0.039307 12 C 0.066624 13 O -0.390951 14 H 0.147831 15 H 0.107633 16 H 0.148438 17 H 0.112580 18 H 0.104573 19 H 0.095315 20 H 0.081797 21 H 0.145539 22 H 0.100672 23 H 0.174032 24 C -0.003877 25 C -0.043122 26 C -0.139328 27 C -0.186373 28 H 0.126307 29 C -0.148029 30 H 0.161819 31 C 0.313806 32 H 0.153147 33 H 0.154913 34 H 0.231448 35 Cl -0.822532 36 H 0.119832 37 O -0.228004 38 C -0.154229 39 H 0.142772 40 H 0.140707 41 H 0.141807 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033729 2 C -0.041726 3 C 0.127031 4 C -0.059505 5 C 0.000692 6 C -0.029462 7 C 0.357333 8 O -0.375161 9 C 0.200990 10 C 0.041495 11 C 0.121104 12 C 0.240655 13 O -0.159503 24 C -0.003877 25 C 0.083185 26 C 0.022492 27 C -0.033226 29 C 0.006884 31 C 0.313806 35 Cl -0.822532 37 O -0.228004 38 C 0.271058 Electronic spatial extent (au): = 8871.4079 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.7916 Y= 17.2089 Z= 2.6546 Tot= 19.5060 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.2768 YY= -182.0552 ZZ= -136.8962 XY= -13.6391 XZ= 15.0865 YZ= -7.9300 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 48.1326 YY= -46.6458 ZZ= -1.4868 XY= -13.6391 XZ= 15.0865 YZ= -7.9300 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -370.6473 YYY= 443.7617 ZZZ= 22.3104 XYY= 34.5874 XXY= 94.4082 XXZ= 0.0575 XZZ= -30.8127 YZZ= 64.2107 YYZ= 37.6926 XYZ= 18.7871 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5942.6149 YYYY= -4170.6363 ZZZZ= -572.8103 XXXY= -170.3039 XXXZ= 421.9368 YYYX= -154.6048 YYYZ= -0.0614 ZZZX= -30.4847 ZZZY= 79.5797 XXYY= -1855.5610 XXZZ= -1423.8604 YYZZ= -658.7976 XXYZ= -13.6256 YYXZ= 26.1535 ZZXY= -5.5206 N-N= 1.897776764051D+03 E-N=-7.040922454901D+03 KE= 1.378346499061D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 598.711 31.774 368.233 29.477 -36.668 280.936 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53856 LenP2D= 109216. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000841 0.000004621 -0.000015495 2 6 0.000003374 -0.000003888 -0.000002775 3 6 0.000006884 -0.000000754 0.000007267 4 6 0.000015215 0.000008660 0.000008266 5 6 0.000011777 0.000016425 -0.000003829 6 6 0.000005705 0.000010539 -0.000013442 7 6 -0.000004752 -0.000001207 -0.000008181 8 8 -0.000038437 0.000048633 0.000044483 9 6 0.000039417 0.000002530 -0.000019458 10 6 0.000002591 -0.000013773 0.000002556 11 6 -0.000002921 -0.000001369 0.000005673 12 6 -0.000007755 -0.000003594 0.000001619 13 8 -0.000005482 -0.000035195 0.000023150 14 1 -0.000005169 0.000002126 -0.000022841 15 1 0.000020058 0.000008934 0.000016280 16 1 0.000017883 0.000020061 -0.000001764 17 1 0.000010952 -0.000013257 0.000008605 18 1 -0.000000926 -0.000015233 -0.000000663 19 1 -0.000027894 -0.000056430 -0.000035829 20 1 -0.000000083 -0.000001225 0.000011996 21 1 0.000005048 0.000017896 -0.000022718 22 1 0.000044891 -0.000053961 0.000048923 23 1 -0.000009719 -0.000007188 -0.000002263 24 6 -0.000007880 -0.000004629 -0.000004766 25 6 -0.000007217 -0.000008014 -0.000011259 26 6 -0.000003001 0.000001498 -0.000000803 27 6 -0.000010900 -0.000003166 -0.000014820 28 1 -0.000015410 -0.000017840 -0.000028936 29 6 -0.000005532 0.000003781 -0.000002375 30 1 -0.000002898 0.000002242 0.000006261 31 6 -0.000007697 0.000002461 -0.000011215 32 1 -0.000010712 -0.000005100 -0.000023776 33 1 -0.000000383 0.000008174 0.000001778 34 1 0.000018632 0.000012351 0.000020982 35 17 0.000014927 0.000012189 0.000073106 36 1 -0.000013042 -0.000006932 0.000002099 37 8 -0.000009490 0.000009560 -0.000017557 38 6 -0.000003426 0.000017111 -0.000006517 39 1 -0.000006438 0.000016840 -0.000008682 40 1 -0.000002211 0.000004447 -0.000000696 41 1 -0.000007137 0.000021675 -0.000002385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073106 RMS 0.000017963 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 40 Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 8.19264 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.046428 -0.133124 0.230197 2 6 0 2.826687 -0.292018 -0.417007 3 6 0 2.231729 -1.560932 -0.440858 4 6 0 2.843290 -2.643487 0.188638 5 6 0 4.060534 -2.461091 0.833051 6 6 0 4.667144 -1.209352 0.855588 7 6 0 2.110670 0.844327 -1.100520 8 8 0 2.907824 2.018508 -1.180862 9 6 0 2.525243 2.975878 -0.181543 10 6 0 1.415494 2.325051 0.641047 11 6 0 0.807933 1.333043 -0.379943 12 6 0 0.005772 0.313487 0.294185 13 8 0 1.037209 -1.652381 -1.074656 14 1 0 4.511360 0.842093 0.234312 15 1 0 2.357009 -3.608541 0.169514 16 1 0 4.535532 -3.303184 1.318433 17 1 0 0.680767 3.039284 1.002919 18 1 0 1.823376 1.781780 1.492373 19 1 0 3.392655 3.229460 0.428395 20 1 0 0.227789 1.888665 -1.112011 21 1 0 5.615795 -1.071498 1.355382 22 1 0 2.173161 3.877018 -0.686327 23 1 0 0.542530 -0.315464 0.992644 24 6 0 -1.362506 0.140831 0.240881 25 6 0 -1.953272 -0.884257 1.043447 26 6 0 -2.221017 0.925172 -0.583200 27 6 0 -3.296837 -1.099429 1.031650 28 1 0 -1.309917 -1.503168 1.650811 29 6 0 -3.569401 0.713543 -0.602390 30 1 0 -1.805335 1.703484 -1.204286 31 6 0 -4.125417 -0.303443 0.209885 32 1 0 -3.754393 -1.873585 1.629252 33 1 0 -4.201082 1.318267 -1.232073 34 1 0 0.541852 -2.485459 -0.820750 35 17 0 -0.593075 -3.995667 -0.244884 36 1 0 1.847903 0.547374 -2.115741 37 8 0 -5.414390 -0.580110 0.259281 38 6 0 -6.351267 0.164172 -0.542388 39 1 0 -7.321837 -0.260168 -0.313567 40 1 0 -6.328926 1.217308 -0.269148 41 1 0 -6.127015 0.037610 -1.599729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389924 0.000000 3 C 2.404596 1.401673 0.000000 4 C 2.784096 2.428269 1.393628 0.000000 5 C 2.404800 2.791040 2.403677 1.389324 0.000000 6 C 1.390924 2.418323 2.781300 2.414127 1.391163 7 C 2.544283 1.507033 2.497014 3.789921 4.297261 8 O 2.813721 2.434869 3.717136 4.859413 5.044938 9 C 3.485603 3.290206 4.553684 5.640518 5.739961 10 C 3.623980 3.155946 4.115534 5.189378 5.471769 11 C 3.606905 2.591826 3.225832 4.503193 5.142589 12 C 4.065766 2.971530 3.001436 4.099554 4.942646 13 O 3.614718 2.342076 1.355338 2.416636 3.665223 14 H 1.080382 2.132732 3.380399 3.864429 3.387145 15 H 3.864756 3.400578 2.140316 1.080816 2.158454 16 H 3.387147 3.872858 3.382020 2.139000 1.081822 17 H 4.689237 4.209363 5.064777 6.134611 6.458003 18 H 3.194042 2.992157 3.883021 4.724715 4.841646 19 H 3.431278 3.665492 5.005118 5.903456 5.743882 20 H 4.524506 3.463044 4.045483 5.391932 6.115029 21 H 2.146975 3.395302 3.862374 3.393999 2.150031 22 H 4.519998 4.228532 5.443802 6.612988 6.785448 23 H 3.590525 2.684220 2.541557 3.370402 4.123777 24 C 5.415877 4.262571 4.034760 5.044192 6.044007 25 C 6.100982 5.033059 4.491691 5.180019 6.220654 26 C 6.408000 5.195044 5.101756 6.243257 7.275330 27 C 7.449806 6.344137 5.739888 6.387171 7.484951 28 H 5.708380 4.780612 4.113596 4.548341 5.516167 29 C 7.707846 6.477304 6.233172 7.281345 8.387771 30 H 6.298730 5.104651 5.247582 6.515068 7.476821 31 C 8.173645 6.980321 6.512914 7.351132 8.488438 32 H 8.114146 7.071007 6.341669 6.796877 7.877321 33 H 8.500952 7.255817 7.092028 8.205918 9.316791 34 H 4.349716 3.192908 1.963353 2.518026 3.888031 35 Cl 6.055571 5.043949 3.734416 3.718190 5.017265 36 H 3.286337 2.132672 2.719836 4.059871 4.758358 37 O 9.471416 8.273797 7.740500 8.511862 9.676854 38 C 10.430596 9.190140 8.755233 9.641433 10.825408 39 H 11.381971 10.149101 9.642552 10.452857 11.649771 40 H 10.474778 9.280365 9.001828 9.962171 11.076387 41 H 10.338120 9.037492 8.588767 9.531679 10.767920 6 7 8 9 10 6 C 0.000000 7 C 3.818313 0.000000 8 O 4.202549 1.421482 0.000000 9 C 4.814513 2.357944 1.435814 0.000000 10 C 4.807417 2.389325 2.374946 1.527014 0.000000 11 C 4.783703 1.566907 2.349654 2.384831 1.547782 12 C 4.935848 2.580230 3.674883 3.696265 2.480730 13 O 4.135039 2.717818 4.121397 4.942942 4.348184 14 H 2.149111 2.746834 2.440901 2.944594 3.456730 15 H 3.400519 4.636993 5.812968 6.595917 6.026301 16 H 2.148414 5.378953 6.100518 6.761495 6.470744 17 H 5.827849 3.359601 3.281870 2.192958 1.086694 18 H 4.176049 2.772084 2.894521 2.172668 1.089159 19 H 4.637873 3.109651 2.071515 1.090290 2.184569 20 H 5.759950 2.153141 2.684062 2.706676 2.162010 21 H 1.081081 4.689109 4.828434 5.319296 5.448793 22 H 5.870997 3.061482 2.058725 1.091247 2.178206 23 H 4.222589 2.861033 3.970663 4.017810 2.803213 24 C 6.209472 3.789091 4.876755 4.830168 3.556436 25 C 6.631055 4.909198 6.083080 6.038074 4.670136 26 C 7.353439 4.363217 5.278029 5.185914 4.084441 27 C 7.966686 6.129068 7.287974 7.209478 5.838296 28 H 6.036884 4.978049 6.181417 6.174774 4.806532 29 C 8.582768 5.703372 6.632648 6.514596 5.384448 30 H 7.390581 4.010488 4.723734 4.628055 3.763687 31 C 8.862660 6.474822 7.536055 7.425526 6.147892 32 H 8.483045 7.016956 8.211593 8.138187 6.732966 33 H 9.454767 6.330887 7.143494 7.006763 6.005674 34 H 4.632127 3.691468 5.100316 5.845394 5.103049 35 Cl 6.053470 5.609625 7.021585 7.637432 6.691092 36 H 4.456793 1.089908 2.040016 3.177662 3.308624 37 O 10.118738 7.778471 8.836633 8.710749 7.431892 38 C 11.191349 8.507555 9.464512 9.318172 8.148159 39 H 12.083192 9.529501 10.516203 10.366021 9.161637 40 H 11.316681 8.488644 9.316152 9.027544 7.876014 41 H 11.139900 8.292132 9.258927 9.246958 8.194078 11 12 13 14 15 11 C 0.000000 12 C 1.461987 0.000000 13 O 3.073752 2.608107 0.000000 14 H 3.785989 4.536885 4.472753 0.000000 15 H 5.207763 4.574512 2.667657 4.945055 0.000000 16 H 6.186605 5.886265 4.548658 4.284767 2.481777 17 H 2.199940 2.896186 5.143451 4.482394 6.906369 18 H 2.176707 2.625875 4.359031 3.113035 5.575865 19 H 3.306145 4.471229 5.624914 2.643613 6.920826 20 H 1.086833 2.123173 3.632569 4.610518 6.032840 21 H 5.648779 5.875090 5.215934 2.477580 4.296808 22 H 2.903364 4.284592 5.658218 3.940244 7.536567 23 H 2.161483 1.082373 2.511131 4.203167 3.848926 24 C 2.552959 1.380158 3.271830 5.915582 5.281825 25 C 3.816637 2.415334 3.744242 6.739915 5.173394 26 C 3.063040 2.470335 4.183460 6.782339 6.486868 27 C 4.975807 3.667072 4.850385 8.085369 6.245390 28 H 4.080851 2.621394 3.599921 6.433816 4.480311 29 C 4.426547 3.707527 5.200143 8.124980 7.375539 30 H 2.765130 2.730864 4.399851 6.535457 6.886948 31 C 5.231054 4.177851 5.488387 8.712449 7.276480 32 H 5.927407 4.550223 5.506314 8.811551 6.518446 33 H 5.081001 4.586575 6.024053 8.847806 8.321445 34 H 3.853060 3.060157 1.001931 5.286090 2.353027 35 Cl 5.511463 4.383836 2.972766 7.049029 3.004096 36 H 2.170670 3.042350 2.565152 3.564212 4.770032 37 O 6.541106 5.493441 6.674749 10.027153 8.341109 38 C 7.255811 6.413587 7.627106 10.911439 9.517050 39 H 8.284678 7.375113 8.508299 11.897045 10.253050 40 H 7.138657 6.423600 7.946313 10.858455 9.946191 41 H 7.159577 6.424492 7.379558 10.825245 9.402303 16 17 18 19 20 16 H 0.000000 17 H 7.428706 0.000000 18 H 5.765666 1.768174 0.000000 19 H 6.691321 2.778594 2.385469 0.000000 20 H 7.170704 2.449906 3.056163 3.766558 0.000000 21 H 2.479669 6.432516 4.747884 4.929493 6.624289 22 H 7.820176 2.404702 3.042878 1.774571 2.814111 23 H 4.997667 3.357611 2.507733 4.583456 3.063791 24 C 6.914420 3.627216 3.795891 5.673301 2.722917 25 C 6.930469 4.725884 4.644605 6.773470 4.134262 26 C 8.194276 3.924996 4.625894 6.151941 2.684140 27 C 8.141547 5.740305 5.893234 7.990776 5.093817 28 H 6.125342 5.001646 4.542412 6.782791 4.637052 29 C 9.247356 5.103922 5.883129 7.474128 4.007403 30 H 8.463890 3.582851 4.521686 5.658034 2.043624 31 C 9.232517 5.907802 6.432812 8.309666 5.050064 32 H 8.418030 6.648249 6.670227 8.863601 6.125914 33 H 10.207415 5.638220 6.628087 8.004664 4.467064 34 H 4.603723 5.819609 5.020176 6.507514 4.395046 35 Cl 5.406117 7.257426 6.498937 8.278998 6.004256 36 H 5.817534 4.159070 3.813508 4.006553 2.330516 37 O 10.370048 7.127689 7.712606 9.597159 6.309475 38 C 11.576166 7.752660 8.577977 10.260722 6.825125 39 H 12.349922 8.755637 9.542844 11.292845 7.889984 40 H 11.873993 7.353471 8.359522 9.952108 6.644671 41 H 11.548441 7.882241 8.707005 10.243306 6.636853 21 22 23 24 25 21 H 0.000000 22 H 6.364598 0.000000 23 H 5.142099 4.801541 0.000000 24 C 7.169975 5.226829 2.098217 0.000000 25 C 7.577806 6.533705 2.560300 1.429658 0.000000 26 C 8.316274 5.294604 3.414623 1.425251 2.447795 27 C 8.918554 7.591926 3.918784 2.430061 1.360737 28 H 6.945438 6.822056 2.296821 2.166426 1.079744 29 C 9.559659 6.556801 4.528904 2.430945 2.805996 30 H 8.326200 4.562999 3.796726 2.174050 3.430830 31 C 9.838358 7.612590 4.733137 2.798575 2.397996 32 H 9.408442 8.577134 4.614820 3.421486 2.136814 33 H 10.429620 6.890284 5.488196 3.407853 3.883523 34 H 5.699100 6.569653 2.827946 3.413361 3.502102 35 Cl 7.047105 8.356201 4.045364 4.235399 3.631914 36 H 5.372751 3.638068 3.480020 4.003207 5.145772 37 O 11.095400 8.850485 6.007725 4.115563 3.561847 38 C 12.179450 9.299022 7.078899 5.049930 4.791287 39 H 13.070041 10.363891 7.972296 5.998486 5.572473 40 H 12.270049 8.918160 7.152511 5.107275 5.028501 41 H 12.159622 9.190662 7.164349 5.108723 5.025569 26 27 28 29 30 26 C 0.000000 27 C 2.804307 0.000000 28 H 3.423119 2.119957 0.000000 29 C 1.365026 2.455859 3.885356 0.000000 30 H 1.079032 3.883338 4.321995 2.110496 0.000000 31 C 2.401087 1.412599 3.382698 1.415346 3.377931 32 H 3.883198 1.079724 2.472476 3.421648 4.962176 33 H 2.120428 3.433271 4.962897 1.077596 2.426678 34 H 4.395711 4.481964 3.240765 5.213798 4.817015 35 Cl 5.194161 4.162699 3.212487 5.582382 5.905113 36 H 4.364347 6.251910 5.325736 5.627169 3.938717 37 O 3.629501 2.313066 4.431150 2.412467 4.514655 38 C 4.199970 3.661123 5.745028 2.836227 4.844903 39 H 5.243672 4.326036 6.445696 3.887454 5.922930 40 H 4.130241 4.031489 6.023095 2.824855 4.644752 41 H 4.132544 4.028265 6.012025 2.827182 4.648487 31 32 33 34 35 31 C 0.000000 32 H 2.148862 0.000000 33 H 2.171384 4.309829 0.000000 34 H 5.254218 4.983435 6.093680 0.000000 35 Cl 5.129988 4.243766 6.498473 1.974946 0.000000 36 H 6.466296 7.160428 6.161604 3.546949 5.486138 37 O 1.319256 2.511073 2.701868 6.346152 5.930033 38 C 2.395618 3.951231 2.535921 7.390069 7.109820 39 H 3.239286 4.370848 3.615829 8.188208 7.696421 40 H 2.719854 4.448119 2.337763 7.824470 7.750850 41 H 2.719819 4.439405 2.341895 7.172620 6.980503 36 37 38 39 40 36 H 0.000000 37 O 7.723526 0.000000 38 C 8.357552 1.440266 0.000000 39 H 9.379983 2.017144 1.083711 0.000000 40 H 8.409474 2.084784 1.088234 1.780668 0.000000 41 H 8.007837 2.084546 1.088246 1.780585 1.789665 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3915968 0.1568650 0.1197776 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1898.0387968783 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1897.9470641043 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53860 LenP2D= 109224. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.88D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000220 0.000527 0.001551 Rot= 0.999999 0.001242 0.000033 -0.000046 Ang= 0.14 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26054427. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2943 2892. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 2906 730. Error on total polarization charges = 0.01960 SCF Done: E(RB3LYP) = -1383.68786951 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.53750628D+02 **** Warning!!: The smallest alpha delta epsilon is 0.95770370D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41720 -19.20875 -19.14844 -19.14211 -10.29525 Alpha occ. eigenvalues -- -10.25632 -10.24767 -10.24224 -10.23735 -10.22780 Alpha occ. eigenvalues -- -10.22675 -10.22141 -10.22089 -10.21338 -10.21125 Alpha occ. eigenvalues -- -10.20498 -10.19514 -10.18270 -10.17884 -10.17857 Alpha occ. eigenvalues -- -10.17332 -10.17179 -9.34997 -7.10628 -7.10558 Alpha occ. eigenvalues -- -7.10554 -1.12138 -1.05818 -1.05337 -0.90587 Alpha occ. eigenvalues -- -0.86234 -0.85135 -0.80379 -0.79765 -0.78561 Alpha occ. eigenvalues -- -0.75512 -0.74463 -0.73139 -0.70922 -0.69076 Alpha occ. eigenvalues -- -0.65798 -0.63789 -0.62916 -0.61287 -0.60588 Alpha occ. eigenvalues -- -0.57858 -0.57133 -0.54698 -0.54551 -0.52841 Alpha occ. eigenvalues -- -0.51507 -0.50462 -0.49806 -0.48611 -0.48011 Alpha occ. eigenvalues -- -0.47743 -0.46733 -0.45224 -0.44663 -0.44332 Alpha occ. eigenvalues -- -0.43343 -0.43185 -0.42810 -0.42054 -0.41533 Alpha occ. eigenvalues -- -0.40237 -0.39564 -0.38844 -0.37730 -0.37335 Alpha occ. eigenvalues -- -0.36883 -0.36187 -0.35774 -0.34691 -0.34228 Alpha occ. eigenvalues -- -0.34057 -0.30261 -0.28412 -0.27534 -0.25963 Alpha occ. eigenvalues -- -0.25571 -0.25011 -0.24912 -0.23173 Alpha virt. eigenvalues -- -0.13596 -0.04347 -0.01951 -0.00735 -0.00399 Alpha virt. eigenvalues -- 0.03307 0.04153 0.04600 0.05017 0.05581 Alpha virt. eigenvalues -- 0.06594 0.07374 0.07637 0.08396 0.08509 Alpha virt. eigenvalues -- 0.09262 0.09606 0.09872 0.10496 0.11002 Alpha virt. eigenvalues -- 0.11247 0.11559 0.12177 0.12438 0.13035 Alpha virt. eigenvalues -- 0.13322 0.14266 0.14325 0.15104 0.15959 Alpha virt. eigenvalues -- 0.16695 0.16954 0.17338 0.17857 0.18452 Alpha virt. eigenvalues -- 0.18786 0.19594 0.19922 0.20196 0.20400 Alpha virt. eigenvalues -- 0.21039 0.21274 0.21419 0.21988 0.22703 Alpha virt. eigenvalues -- 0.22847 0.23253 0.23717 0.24407 0.24726 Alpha virt. eigenvalues -- 0.25025 0.25736 0.26357 0.26926 0.27334 Alpha virt. eigenvalues -- 0.27708 0.27993 0.28522 0.29213 0.29427 Alpha virt. eigenvalues -- 0.30157 0.30508 0.31124 0.31847 0.32531 Alpha virt. eigenvalues -- 0.32616 0.33295 0.33428 0.33901 0.34045 Alpha virt. eigenvalues -- 0.34732 0.35084 0.35263 0.35384 0.36227 Alpha virt. eigenvalues -- 0.36451 0.36809 0.37221 0.37789 0.38137 Alpha virt. eigenvalues -- 0.38490 0.38980 0.39317 0.39529 0.40073 Alpha virt. eigenvalues -- 0.40187 0.40411 0.40631 0.41099 0.41501 Alpha virt. eigenvalues -- 0.42135 0.42416 0.43004 0.43016 0.43482 Alpha virt. eigenvalues -- 0.44098 0.44454 0.44991 0.45089 0.45420 Alpha virt. eigenvalues -- 0.45559 0.46173 0.46330 0.46749 0.47343 Alpha virt. eigenvalues -- 0.47504 0.47828 0.48074 0.48357 0.48850 Alpha virt. eigenvalues -- 0.49280 0.49482 0.50409 0.50508 0.51221 Alpha virt. eigenvalues -- 0.51707 0.52068 0.52709 0.53595 0.54125 Alpha virt. eigenvalues -- 0.54340 0.55226 0.55880 0.57339 0.58071 Alpha virt. eigenvalues -- 0.58432 0.58552 0.59407 0.59848 0.60453 Alpha virt. eigenvalues -- 0.60777 0.61301 0.61798 0.61892 0.62751 Alpha virt. eigenvalues -- 0.63350 0.64157 0.64535 0.65232 0.65990 Alpha virt. eigenvalues -- 0.66314 0.67283 0.67364 0.67589 0.67823 Alpha virt. eigenvalues -- 0.68245 0.69055 0.69407 0.71170 0.71373 Alpha virt. eigenvalues -- 0.71840 0.72366 0.73190 0.73519 0.74080 Alpha virt. eigenvalues -- 0.74694 0.75191 0.75592 0.76443 0.77175 Alpha virt. eigenvalues -- 0.77375 0.78045 0.78898 0.79267 0.79540 Alpha virt. eigenvalues -- 0.80193 0.81306 0.81555 0.82160 0.83007 Alpha virt. eigenvalues -- 0.83487 0.84521 0.84996 0.86193 0.86514 Alpha virt. eigenvalues -- 0.87317 0.87547 0.88327 0.88922 0.89610 Alpha virt. eigenvalues -- 0.90689 0.90990 0.91845 0.92182 0.92641 Alpha virt. eigenvalues -- 0.92995 0.93864 0.94789 0.95228 0.95475 Alpha virt. eigenvalues -- 0.95786 0.96171 0.96766 0.97413 0.97742 Alpha virt. eigenvalues -- 0.98125 0.99330 0.99488 0.99824 1.00348 Alpha virt. eigenvalues -- 1.00945 1.01268 1.01735 1.02890 1.03087 Alpha virt. eigenvalues -- 1.04150 1.04526 1.04971 1.05639 1.06338 Alpha virt. eigenvalues -- 1.06923 1.07887 1.08020 1.08473 1.09132 Alpha virt. eigenvalues -- 1.09649 1.10665 1.10999 1.11678 1.12870 Alpha virt. eigenvalues -- 1.13072 1.14439 1.15539 1.15849 1.16592 Alpha virt. eigenvalues -- 1.16932 1.17444 1.17976 1.18492 1.18993 Alpha virt. eigenvalues -- 1.19258 1.20233 1.20643 1.21414 1.21781 Alpha virt. eigenvalues -- 1.22419 1.23422 1.23698 1.24949 1.25320 Alpha virt. eigenvalues -- 1.25697 1.26874 1.27427 1.27829 1.28959 Alpha virt. eigenvalues -- 1.29642 1.30220 1.30402 1.31292 1.31702 Alpha virt. eigenvalues -- 1.32205 1.33011 1.33450 1.34043 1.34578 Alpha virt. eigenvalues -- 1.34910 1.35246 1.35491 1.36356 1.36763 Alpha virt. eigenvalues -- 1.38027 1.38356 1.38854 1.39206 1.39553 Alpha virt. eigenvalues -- 1.39958 1.40347 1.41589 1.42208 1.43012 Alpha virt. eigenvalues -- 1.43697 1.44025 1.44505 1.45000 1.45298 Alpha virt. eigenvalues -- 1.45789 1.47243 1.47498 1.48111 1.49260 Alpha virt. eigenvalues -- 1.49459 1.50321 1.50648 1.51367 1.52178 Alpha virt. eigenvalues -- 1.52535 1.52599 1.53221 1.54320 1.55190 Alpha virt. eigenvalues -- 1.55547 1.56487 1.56952 1.57526 1.58578 Alpha virt. eigenvalues -- 1.59093 1.59869 1.60080 1.61664 1.62602 Alpha virt. eigenvalues -- 1.63369 1.63638 1.64269 1.65228 1.65520 Alpha virt. eigenvalues -- 1.66426 1.67212 1.67606 1.67946 1.69630 Alpha virt. eigenvalues -- 1.70584 1.72175 1.72738 1.73205 1.74250 Alpha virt. eigenvalues -- 1.74910 1.76275 1.77495 1.78218 1.79261 Alpha virt. eigenvalues -- 1.79857 1.81177 1.81368 1.82753 1.83413 Alpha virt. eigenvalues -- 1.84035 1.84386 1.85307 1.86010 1.86708 Alpha virt. eigenvalues -- 1.87386 1.87740 1.88655 1.90013 1.90068 Alpha virt. eigenvalues -- 1.90958 1.91503 1.93483 1.93556 1.94381 Alpha virt. eigenvalues -- 1.95333 1.96890 1.97642 1.98594 1.99467 Alpha virt. eigenvalues -- 2.00242 2.00321 2.01358 2.03089 2.03601 Alpha virt. eigenvalues -- 2.04083 2.05226 2.06366 2.07437 2.08936 Alpha virt. eigenvalues -- 2.10070 2.10819 2.11256 2.11876 2.13278 Alpha virt. eigenvalues -- 2.14275 2.15108 2.15959 2.16513 2.16932 Alpha virt. eigenvalues -- 2.17349 2.18220 2.18461 2.19357 2.20133 Alpha virt. eigenvalues -- 2.21628 2.22242 2.22607 2.23598 2.24139 Alpha virt. eigenvalues -- 2.25153 2.26277 2.26939 2.28106 2.28729 Alpha virt. eigenvalues -- 2.29090 2.30922 2.32095 2.32339 2.33157 Alpha virt. eigenvalues -- 2.33923 2.34900 2.35640 2.37073 2.37312 Alpha virt. eigenvalues -- 2.37866 2.38589 2.40502 2.42433 2.42851 Alpha virt. eigenvalues -- 2.43578 2.45560 2.46793 2.48021 2.49115 Alpha virt. eigenvalues -- 2.50022 2.50567 2.52580 2.53709 2.54376 Alpha virt. eigenvalues -- 2.55224 2.56276 2.58346 2.58507 2.60500 Alpha virt. eigenvalues -- 2.61842 2.62629 2.62851 2.63658 2.63890 Alpha virt. eigenvalues -- 2.66195 2.66247 2.67252 2.67612 2.68336 Alpha virt. eigenvalues -- 2.69434 2.70477 2.70522 2.71482 2.72069 Alpha virt. eigenvalues -- 2.72325 2.73344 2.73597 2.74205 2.75744 Alpha virt. eigenvalues -- 2.75936 2.76448 2.76566 2.76882 2.77909 Alpha virt. eigenvalues -- 2.78684 2.78769 2.79880 2.80149 2.81075 Alpha virt. eigenvalues -- 2.82174 2.82784 2.83635 2.84023 2.84522 Alpha virt. eigenvalues -- 2.85274 2.85421 2.86263 2.86591 2.87256 Alpha virt. eigenvalues -- 2.87890 2.88760 2.89165 2.89439 2.90944 Alpha virt. eigenvalues -- 2.91616 2.92085 2.92878 2.93250 2.93455 Alpha virt. eigenvalues -- 2.95223 2.95682 2.95715 2.96319 2.97370 Alpha virt. eigenvalues -- 2.97982 2.98139 2.98676 2.99370 3.00151 Alpha virt. eigenvalues -- 3.01004 3.01202 3.01568 3.02404 3.02970 Alpha virt. eigenvalues -- 3.03090 3.03541 3.04370 3.04715 3.05269 Alpha virt. eigenvalues -- 3.05869 3.06119 3.06882 3.07144 3.07445 Alpha virt. eigenvalues -- 3.08805 3.09703 3.10139 3.10313 3.11120 Alpha virt. eigenvalues -- 3.12180 3.12694 3.13285 3.13467 3.13814 Alpha virt. eigenvalues -- 3.15189 3.15420 3.15979 3.16321 3.16615 Alpha virt. eigenvalues -- 3.17569 3.17753 3.19011 3.19508 3.20174 Alpha virt. eigenvalues -- 3.20627 3.21310 3.22164 3.22838 3.23367 Alpha virt. eigenvalues -- 3.23962 3.24781 3.24929 3.25627 3.26511 Alpha virt. eigenvalues -- 3.26819 3.27383 3.27661 3.28295 3.28391 Alpha virt. eigenvalues -- 3.29032 3.29526 3.30883 3.31041 3.31500 Alpha virt. eigenvalues -- 3.32533 3.33923 3.34399 3.35162 3.35335 Alpha virt. eigenvalues -- 3.35716 3.36925 3.37378 3.37892 3.38217 Alpha virt. eigenvalues -- 3.38548 3.38878 3.40156 3.41144 3.41605 Alpha virt. eigenvalues -- 3.42337 3.42921 3.43635 3.44628 3.44911 Alpha virt. eigenvalues -- 3.45022 3.45638 3.45931 3.46170 3.47453 Alpha virt. eigenvalues -- 3.48362 3.48832 3.49475 3.50087 3.50959 Alpha virt. eigenvalues -- 3.51104 3.51291 3.52381 3.52400 3.53026 Alpha virt. eigenvalues -- 3.53810 3.54663 3.55149 3.56264 3.56443 Alpha virt. eigenvalues -- 3.57474 3.58668 3.59403 3.59549 3.60237 Alpha virt. eigenvalues -- 3.61509 3.62049 3.63543 3.63609 3.64198 Alpha virt. eigenvalues -- 3.64752 3.66629 3.67350 3.67539 3.67729 Alpha virt. eigenvalues -- 3.68627 3.69292 3.70693 3.71251 3.72161 Alpha virt. eigenvalues -- 3.72342 3.73060 3.73597 3.74297 3.75403 Alpha virt. eigenvalues -- 3.76371 3.76932 3.77301 3.77727 3.78277 Alpha virt. eigenvalues -- 3.79684 3.79801 3.80175 3.81034 3.81403 Alpha virt. eigenvalues -- 3.82129 3.82440 3.83095 3.84218 3.84958 Alpha virt. eigenvalues -- 3.85366 3.86114 3.86301 3.86636 3.86905 Alpha virt. eigenvalues -- 3.88067 3.88649 3.88893 3.90163 3.90409 Alpha virt. eigenvalues -- 3.91161 3.91672 3.91935 3.92862 3.94370 Alpha virt. eigenvalues -- 3.95072 3.95994 3.96985 3.97579 3.97945 Alpha virt. eigenvalues -- 3.98507 3.98900 3.99472 4.00805 4.01659 Alpha virt. eigenvalues -- 4.02528 4.03099 4.04593 4.05188 4.05792 Alpha virt. eigenvalues -- 4.06331 4.07956 4.08262 4.09095 4.09276 Alpha virt. eigenvalues -- 4.09487 4.10382 4.10947 4.11802 4.12115 Alpha virt. eigenvalues -- 4.13075 4.13573 4.14257 4.15203 4.15703 Alpha virt. eigenvalues -- 4.16242 4.18494 4.18860 4.19004 4.19660 Alpha virt. eigenvalues -- 4.20587 4.20919 4.21201 4.22038 4.22707 Alpha virt. eigenvalues -- 4.22977 4.23731 4.24381 4.24498 4.25455 Alpha virt. eigenvalues -- 4.25984 4.26909 4.27930 4.28462 4.28777 Alpha virt. eigenvalues -- 4.29047 4.29863 4.30191 4.31614 4.32833 Alpha virt. eigenvalues -- 4.33828 4.34183 4.35171 4.35923 4.37157 Alpha virt. eigenvalues -- 4.37663 4.38506 4.38638 4.40244 4.42489 Alpha virt. eigenvalues -- 4.43817 4.44001 4.45503 4.45578 4.47284 Alpha virt. eigenvalues -- 4.47827 4.48365 4.48995 4.50371 4.51795 Alpha virt. eigenvalues -- 4.52327 4.52848 4.53141 4.54038 4.55011 Alpha virt. eigenvalues -- 4.56676 4.58541 4.59663 4.60285 4.60923 Alpha virt. eigenvalues -- 4.61123 4.63599 4.65171 4.65857 4.67030 Alpha virt. eigenvalues -- 4.67894 4.68670 4.69297 4.69772 4.70444 Alpha virt. eigenvalues -- 4.70880 4.71278 4.72584 4.72804 4.74031 Alpha virt. eigenvalues -- 4.74514 4.75484 4.76772 4.77523 4.80038 Alpha virt. eigenvalues -- 4.81214 4.81539 4.82814 4.83376 4.84325 Alpha virt. eigenvalues -- 4.87291 4.88675 4.89801 4.90656 4.90780 Alpha virt. eigenvalues -- 4.92082 4.93559 4.94244 4.95828 4.96237 Alpha virt. eigenvalues -- 4.96313 4.97049 4.99481 5.00092 5.00324 Alpha virt. eigenvalues -- 5.02172 5.02489 5.04361 5.04708 5.06593 Alpha virt. eigenvalues -- 5.08286 5.09027 5.11052 5.12087 5.13655 Alpha virt. eigenvalues -- 5.14247 5.14722 5.16205 5.17579 5.18312 Alpha virt. eigenvalues -- 5.18609 5.18961 5.21344 5.23360 5.24783 Alpha virt. eigenvalues -- 5.25160 5.26018 5.26741 5.28278 5.29518 Alpha virt. eigenvalues -- 5.30367 5.30766 5.31723 5.32297 5.34520 Alpha virt. eigenvalues -- 5.35482 5.36430 5.37233 5.39367 5.40287 Alpha virt. eigenvalues -- 5.42163 5.42697 5.43614 5.45459 5.48278 Alpha virt. eigenvalues -- 5.50598 5.51927 5.52424 5.54025 5.54752 Alpha virt. eigenvalues -- 5.54798 5.55521 5.57126 5.58867 5.60275 Alpha virt. eigenvalues -- 5.62326 5.64081 5.64777 5.65897 5.68576 Alpha virt. eigenvalues -- 5.69628 5.71411 5.73220 5.75051 5.76654 Alpha virt. eigenvalues -- 5.79725 5.81436 5.84481 5.87682 5.89348 Alpha virt. eigenvalues -- 5.92890 5.95572 5.99892 6.01396 6.05886 Alpha virt. eigenvalues -- 6.07459 6.09551 6.09765 6.19014 6.20714 Alpha virt. eigenvalues -- 6.25460 6.31629 6.33549 6.42203 6.43369 Alpha virt. eigenvalues -- 6.49563 6.58359 6.66413 6.68456 6.78646 Alpha virt. eigenvalues -- 6.81184 6.84281 6.85711 6.90568 6.90798 Alpha virt. eigenvalues -- 6.92024 6.92765 7.15532 7.16956 7.25858 Alpha virt. eigenvalues -- 7.28404 7.41087 7.47033 7.48155 7.57401 Alpha virt. eigenvalues -- 8.13153 8.13720 8.17033 8.20022 8.27440 Alpha virt. eigenvalues -- 10.78518 10.82349 10.96577 22.67528 22.79796 Alpha virt. eigenvalues -- 23.02389 23.06257 23.11768 23.14162 23.14693 Alpha virt. eigenvalues -- 23.20089 23.22258 23.25831 23.27807 23.32919 Alpha virt. eigenvalues -- 23.35762 23.41006 23.47792 23.55496 24.02430 Alpha virt. eigenvalues -- 24.05896 24.81545 44.23907 44.31239 44.41729 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.349995 0.005180 0.270281 -0.282771 0.150257 0.293903 2 C 0.005180 6.449364 -0.465306 0.349786 -0.301696 0.159646 3 C 0.270281 -0.465306 5.943361 -0.034010 0.314845 -0.291220 4 C -0.282771 0.349786 -0.034010 5.505903 0.113505 0.176123 5 C 0.150257 -0.301696 0.314845 0.113505 5.272056 0.274065 6 C 0.293903 0.159646 -0.291220 0.176123 0.274065 5.167109 7 C -0.056887 0.264855 -0.092615 0.012018 -0.006349 0.008684 8 O 0.034359 -0.123737 0.008090 -0.000651 0.000528 0.001218 9 C -0.014874 0.038170 0.003060 0.000241 -0.000231 -0.000774 10 C 0.009329 -0.049366 0.002333 -0.001124 0.000647 -0.000396 11 C 0.040649 -0.073636 -0.030923 -0.001471 -0.000645 0.002323 12 C -0.012173 0.021012 -0.026485 0.001208 0.000581 -0.001275 13 O 0.004588 -0.168391 0.380713 -0.079605 0.012310 -0.001941 14 H 0.439507 -0.067366 0.016581 -0.007412 0.013457 -0.035053 15 H -0.014183 0.046774 -0.114346 0.454886 -0.080167 0.025543 16 H 0.009937 -0.004789 0.012329 -0.038060 0.427823 -0.038229 17 H -0.000231 0.000616 -0.000021 -0.000015 0.000004 -0.000012 18 H 0.000695 0.001441 0.002438 0.000003 -0.000102 0.000711 19 H -0.003567 0.012438 -0.000589 0.000084 -0.000098 -0.000546 20 H -0.001218 0.011908 -0.000505 0.000119 -0.000013 0.000035 21 H -0.044038 0.012258 -0.004973 0.012245 -0.039913 0.433965 22 H 0.000895 -0.002554 0.000357 -0.000017 0.000006 0.000031 23 H -0.002991 0.016642 -0.012112 0.006801 -0.001421 0.001240 24 C 0.001938 -0.036265 0.026527 -0.002386 0.000902 -0.000667 25 C -0.000173 0.000661 -0.001458 0.000074 -0.000047 0.000056 26 C -0.000055 0.000445 0.000955 0.000349 -0.000037 0.000012 27 C 0.000046 -0.000822 0.000326 -0.000343 0.000071 -0.000019 28 H -0.000067 -0.000670 0.000572 0.001619 -0.000183 0.000032 29 C 0.000015 -0.000183 -0.000007 -0.000054 0.000005 -0.000002 30 H 0.000012 -0.000185 0.000092 0.000012 -0.000001 0.000001 31 C -0.000005 0.000077 0.000035 0.000039 -0.000004 0.000001 32 H 0.000000 -0.000004 -0.000001 -0.000004 0.000001 -0.000000 33 H 0.000000 0.000000 -0.000001 -0.000000 0.000000 -0.000000 34 H 0.001363 0.008505 -0.027843 -0.015065 0.004733 -0.001001 35 Cl -0.000563 0.001107 -0.006845 -0.006121 -0.006462 0.000688 36 H 0.002351 -0.064355 0.000345 0.000671 -0.000451 0.000448 37 O 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-0.041479 0.009437 0.006167 -0.029020 0.135298 5.563619 13 O 0.012043 -0.000130 0.000166 0.001276 0.016148 -0.008641 14 H -0.009030 0.023032 -0.003798 0.000954 0.003768 -0.000331 15 H -0.000621 0.000009 -0.000003 -0.000025 0.000343 0.000488 16 H 0.000181 0.000001 0.000000 0.000002 -0.000020 0.000004 17 H 0.008182 0.004099 -0.022152 0.412088 -0.027816 -0.000643 18 H -0.018530 0.004970 -0.030820 0.422047 -0.021814 -0.002782 19 H 0.016455 -0.051254 0.422087 -0.039381 -0.005805 -0.000071 20 H -0.018223 0.009173 0.005628 -0.040746 0.441645 -0.049445 21 H -0.000318 -0.000129 0.000043 -0.000033 -0.000001 -0.000004 22 H -0.023284 -0.035885 0.413352 -0.027621 0.019545 -0.000610 23 H -0.007121 -0.000186 0.000033 -0.006292 -0.034506 0.413159 24 C 0.016904 -0.000244 0.001125 0.005417 -0.036698 0.163128 25 C -0.000245 0.000059 0.000053 0.001791 0.019625 -0.059894 26 C -0.003306 -0.000118 -0.000393 -0.001310 -0.019118 -0.105262 27 C 0.000040 -0.000001 -0.000005 -0.000028 -0.005028 -0.014352 28 H 0.000183 0.000002 0.000016 0.000171 0.002340 -0.019448 29 C -0.000422 -0.000008 -0.000076 0.000410 -0.002262 0.020242 30 H -0.001304 -0.000179 -0.000090 0.000288 0.001651 -0.006894 31 C 0.000010 -0.000000 -0.000001 0.000094 0.000703 -0.007983 32 H -0.000001 -0.000000 0.000000 -0.000002 -0.000004 -0.000477 33 H 0.000003 0.000000 0.000001 -0.000009 0.000100 -0.000503 34 H -0.004936 -0.000002 -0.000010 -0.000016 -0.000784 0.004793 35 Cl 0.000942 -0.000000 0.000002 0.000003 0.000668 -0.014621 36 H 0.382212 -0.022883 0.003212 0.008526 0.000695 -0.003042 37 O -0.000000 0.000000 -0.000000 -0.000000 -0.000004 0.000053 38 C -0.000000 -0.000000 -0.000000 0.000000 0.000001 0.000061 39 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000001 40 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000005 41 H 0.000000 -0.000000 0.000000 -0.000000 0.000001 -0.000001 13 14 15 16 17 18 1 C 0.004588 0.439507 -0.014183 0.009937 -0.000231 0.000695 2 C -0.168391 -0.067366 0.046774 -0.004789 0.000616 0.001441 3 C 0.380713 0.016581 -0.114346 0.012329 -0.000021 0.002438 4 C -0.079605 -0.007412 0.454886 -0.038060 -0.000015 0.000003 5 C 0.012310 0.013457 -0.080167 0.427823 0.000004 -0.000102 6 C -0.001941 -0.035053 0.025543 -0.038229 -0.000012 0.000711 7 C 0.012043 -0.009030 -0.000621 0.000181 0.008182 -0.018530 8 O -0.000130 0.023032 0.000009 0.000001 0.004099 0.004970 9 C 0.000166 -0.003798 -0.000003 0.000000 -0.022152 -0.030820 10 C 0.001276 0.000954 -0.000025 0.000002 0.412088 0.422047 11 C 0.016148 0.003768 0.000343 -0.000020 -0.027816 -0.021814 12 C -0.008641 -0.000331 0.000488 0.000004 -0.000643 -0.002782 13 O 7.959387 -0.000128 -0.004595 -0.000181 0.000008 -0.000078 14 H -0.000128 0.486162 -0.000077 -0.000245 -0.000058 0.000594 15 H -0.004595 -0.000077 0.545640 -0.008203 -0.000000 0.000008 16 H -0.000181 -0.000245 -0.008203 0.495103 -0.000000 -0.000001 17 H 0.000008 -0.000058 -0.000000 -0.000000 0.542027 -0.020082 18 H -0.000078 0.000594 0.000008 -0.000001 -0.020082 0.557426 19 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-0.040746 -0.000033 -0.027621 -0.006292 0.005417 11 C -0.005805 0.441645 -0.000001 0.019545 -0.034506 -0.036698 12 C -0.000071 -0.049445 -0.000004 -0.000610 0.413159 0.163128 13 O 0.000008 -0.000497 0.000012 -0.000006 -0.018092 0.008358 14 H -0.005983 -0.000183 -0.004001 0.001023 -0.000111 0.000114 15 H 0.000000 -0.000002 0.000015 0.000000 0.000342 -0.001183 16 H -0.000000 -0.000000 -0.003887 0.000000 -0.000009 0.000012 17 H 0.004015 -0.004573 0.000001 -0.008362 0.000142 0.000392 18 H -0.014225 0.004278 -0.000015 0.007261 0.001095 0.000155 19 H 0.624280 0.000986 0.000043 -0.052562 -0.000040 -0.000086 20 H 0.000986 0.574710 0.000000 -0.001927 0.002277 -0.000761 21 H 0.000043 0.000000 0.493168 -0.000002 0.000002 -0.000003 22 H -0.052562 -0.001927 -0.000002 0.607995 0.000010 0.000013 23 H -0.000040 0.002277 0.000002 0.000010 0.479432 -0.013801 24 C -0.000086 -0.000761 -0.000003 0.000013 -0.013801 5.522979 25 C -0.000002 0.001080 0.000000 0.000007 -0.010438 0.036763 26 C -0.000038 -0.005989 -0.000000 0.000113 0.010776 0.244053 27 C 0.000000 -0.000206 -0.000000 -0.000001 -0.000285 0.228554 28 H -0.000000 0.000008 0.000000 0.000000 0.002350 -0.067343 29 C -0.000003 0.000126 -0.000000 0.000028 -0.000889 0.079142 30 H -0.000028 0.000486 -0.000000 0.000182 0.000106 -0.019728 31 C -0.000000 -0.000045 0.000000 0.000001 0.000204 -0.199959 32 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000060 0.017065 33 H 0.000000 0.000042 -0.000000 -0.000000 0.000004 0.008775 34 H -0.000001 -0.000105 -0.000009 0.000001 -0.000488 0.001496 35 Cl 0.000000 0.000006 0.000003 -0.000000 -0.000252 0.019694 36 H -0.001243 -0.009760 0.000014 0.001041 0.000535 0.000837 37 O -0.000000 -0.000000 0.000000 0.000000 0.000001 -0.002075 38 C -0.000000 0.000001 0.000000 0.000000 0.000000 0.000585 39 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000078 40 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000322 41 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000211 25 26 27 28 29 30 1 C -0.000173 -0.000055 0.000046 -0.000067 0.000015 0.000012 2 C 0.000661 0.000445 -0.000822 -0.000670 -0.000183 -0.000185 3 C -0.001458 0.000955 0.000326 0.000572 -0.000007 0.000092 4 C 0.000074 0.000349 -0.000343 0.001619 -0.000054 0.000012 5 C -0.000047 -0.000037 0.000071 -0.000183 0.000005 -0.000001 6 C 0.000056 0.000012 -0.000019 0.000032 -0.000002 0.000001 7 C -0.000245 -0.003306 0.000040 0.000183 -0.000422 -0.001304 8 O 0.000059 -0.000118 -0.000001 0.000002 -0.000008 -0.000179 9 C 0.000053 -0.000393 -0.000005 0.000016 -0.000076 -0.000090 10 C 0.001791 -0.001310 -0.000028 0.000171 0.000410 0.000288 11 C 0.019625 -0.019118 -0.005028 0.002340 -0.002262 0.001651 12 C -0.059894 -0.105262 -0.014352 -0.019448 0.020242 -0.006894 13 O 0.007508 -0.003294 0.000227 -0.000087 -0.000142 -0.000044 14 H -0.000003 0.000004 0.000000 0.000001 0.000000 0.000001 15 H 0.000474 0.000035 -0.000197 0.000067 -0.000008 0.000001 16 H -0.000002 -0.000000 0.000000 -0.000002 0.000000 -0.000000 17 H 0.000207 0.000170 -0.000013 0.000003 -0.000165 0.000021 18 H 0.000137 0.000405 -0.000039 0.000018 0.000052 0.000052 19 H -0.000002 -0.000038 0.000000 -0.000000 -0.000003 -0.000028 20 H 0.001080 -0.005989 -0.000206 0.000008 0.000126 0.000486 21 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000007 0.000113 -0.000001 0.000000 0.000028 0.000182 23 H -0.010438 0.010776 -0.000285 0.002350 -0.000889 0.000106 24 C 0.036763 0.244053 0.228554 -0.067343 0.079142 -0.019728 25 C 5.446155 0.108827 0.091597 0.444982 -0.158154 0.006167 26 C 0.108827 5.300562 -0.184938 0.018923 0.218463 0.406017 27 C 0.091597 -0.184938 5.447970 -0.064533 0.158534 -0.000708 28 H 0.444982 0.018923 -0.064533 0.515667 -0.008682 -0.000025 29 C -0.158154 0.218463 0.158534 -0.008682 5.337430 -0.009950 30 H 0.006167 0.406017 -0.000708 -0.000025 -0.009950 0.462472 31 C 0.202316 0.180727 0.091580 0.027685 0.145508 0.002419 32 H -0.041135 -0.007573 0.451221 -0.008909 0.017870 0.000043 33 H -0.001501 -0.024632 0.005464 -0.000018 0.432432 -0.002892 34 H -0.002396 -0.000626 0.002068 -0.002030 0.000305 -0.000004 35 Cl -0.052321 -0.000652 0.025054 0.032566 0.001148 -0.000010 36 H -0.000158 0.001241 -0.000012 -0.000006 0.000052 0.000363 37 O 0.001129 0.013542 -0.049013 -0.000143 -0.081812 -0.000058 38 C -0.000148 -0.005583 0.001514 0.000028 -0.007897 -0.000056 39 H 0.000115 0.000506 -0.001115 0.000000 -0.000884 0.000002 40 H -0.000301 -0.002355 0.002346 -0.000002 0.004101 -0.000024 41 H -0.000160 -0.001598 0.001638 -0.000002 0.003852 -0.000007 31 32 33 34 35 36 1 C -0.000005 0.000000 0.000000 0.001363 -0.000563 0.002351 2 C 0.000077 -0.000004 0.000000 0.008505 0.001107 -0.064355 3 C 0.000035 -0.000001 -0.000001 -0.027843 -0.006845 0.000345 4 C 0.000039 -0.000004 -0.000000 -0.015065 -0.006121 0.000671 5 C -0.000004 0.000001 0.000000 0.004733 -0.006462 -0.000451 6 C 0.000001 -0.000000 -0.000000 -0.001001 0.000688 0.000448 7 C 0.000010 -0.000001 0.000003 -0.004936 0.000942 0.382212 8 O -0.000000 -0.000000 0.000000 -0.000002 -0.000000 -0.022883 9 C -0.000001 0.000000 0.000001 -0.000010 0.000002 0.003212 10 C 0.000094 -0.000002 -0.000009 -0.000016 0.000003 0.008526 11 C 0.000703 -0.000004 0.000100 -0.000784 0.000668 0.000695 12 C -0.007983 -0.000477 -0.000503 0.004793 -0.014621 -0.003042 13 O 0.000123 -0.000003 0.000000 0.319114 -0.053150 0.007982 14 H -0.000000 0.000000 -0.000000 0.000040 -0.000002 0.000824 15 H 0.000015 -0.000004 -0.000000 -0.000500 0.041898 0.000086 16 H -0.000000 0.000000 0.000000 -0.000002 -0.000197 0.000000 17 H -0.000006 0.000000 0.000002 -0.000001 0.000000 -0.000404 18 H 0.000009 -0.000000 -0.000000 0.000006 -0.000001 0.000095 19 H -0.000000 -0.000000 0.000000 -0.000001 0.000000 -0.001243 20 H -0.000045 -0.000000 0.000042 -0.000105 0.000006 -0.009760 21 H 0.000000 -0.000000 -0.000000 -0.000009 0.000003 0.000014 22 H 0.000001 -0.000000 -0.000000 0.000001 -0.000000 0.001041 23 H 0.000204 -0.000060 0.000004 -0.000488 -0.000252 0.000535 24 C -0.199959 0.017065 0.008775 0.001496 0.019694 0.000837 25 C 0.202316 -0.041135 -0.001501 -0.002396 -0.052321 -0.000158 26 C 0.180727 -0.007573 -0.024632 -0.000626 -0.000652 0.001241 27 C 0.091580 0.451221 0.005464 0.002068 0.025054 -0.000012 28 H 0.027685 -0.008909 -0.000018 -0.002030 0.032566 -0.000006 29 C 0.145508 0.017870 0.432432 0.000305 0.001148 0.000052 30 H 0.002419 0.000043 -0.002892 -0.000004 -0.000010 0.000363 31 C 5.026155 -0.078168 -0.039349 -0.000588 -0.004344 0.000006 32 H -0.078168 0.485873 0.000016 0.000047 0.001076 0.000000 33 H -0.039349 0.000016 0.469492 0.000002 0.000008 -0.000002 34 H -0.000588 0.000047 0.000002 0.394476 0.087812 0.000171 35 Cl -0.004344 0.001076 0.000008 0.087812 17.754817 0.000021 36 H 0.000006 0.000000 -0.000002 0.000171 0.000021 0.570578 37 O 0.405783 0.010504 -0.007664 0.000000 0.000003 0.000000 38 C -0.054358 -0.000467 0.003403 -0.000000 -0.000004 0.000000 39 H 0.003111 -0.000213 -0.000495 -0.000000 0.000000 0.000000 40 H -0.007716 0.000155 0.001271 0.000000 0.000000 0.000000 41 H -0.007848 0.000128 0.001168 -0.000000 -0.000000 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 0.000000 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 8 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 9 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 C -0.000000 0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000001 -0.000000 -0.000000 0.000001 12 C 0.000053 0.000061 -0.000001 0.000005 -0.000001 13 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 0.000000 0.000000 17 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 -0.000000 0.000000 0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.002075 0.000585 -0.000078 0.000322 0.000211 25 C 0.001129 -0.000148 0.000115 -0.000301 -0.000160 26 C 0.013542 -0.005583 0.000506 -0.002355 -0.001598 27 C -0.049013 0.001514 -0.001115 0.002346 0.001638 28 H -0.000143 0.000028 0.000000 -0.000002 -0.000002 29 C -0.081812 -0.007897 -0.000884 0.004101 0.003852 30 H -0.000058 -0.000056 0.000002 -0.000024 -0.000007 31 C 0.405783 -0.054358 0.003111 -0.007716 -0.007848 32 H 0.010504 -0.000467 -0.000213 0.000155 0.000128 33 H -0.007664 0.003403 -0.000495 0.001271 0.001168 34 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl 0.000003 -0.000004 0.000000 0.000000 -0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.807410 0.229674 -0.027087 -0.036265 -0.035923 38 C 0.229674 4.764321 0.404159 0.409236 0.409752 39 H -0.027087 0.404159 0.516438 -0.018665 -0.018551 40 H -0.036265 0.409236 -0.018665 0.538596 -0.031396 41 H -0.035923 0.409752 -0.018551 -0.031396 0.536961 Mulliken charges: 1 1 C -0.181505 2 C -0.041562 3 C 0.126019 4 C -0.166574 5 C -0.147975 6 C -0.174696 7 C 0.238255 8 O -0.375163 9 C 0.004285 10 C -0.175303 11 C 0.039426 12 C 0.066181 13 O -0.390965 14 H 0.147716 15 H 0.107489 16 H 0.148434 17 H 0.112579 18 H 0.104594 19 H 0.095127 20 H 0.081691 21 H 0.145557 22 H 0.100969 23 H 0.173944 24 C -0.004182 25 C -0.041250 26 C -0.139248 27 C -0.186594 28 H 0.124919 29 C -0.148117 30 H 0.161795 31 C 0.313775 32 H 0.153028 33 H 0.154884 34 H 0.231476 35 Cl -0.821970 36 H 0.120009 37 O -0.228055 38 C -0.154219 39 H 0.142758 40 H 0.140691 41 H 0.141776 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033789 2 C -0.041562 3 C 0.126019 4 C -0.059085 5 C 0.000459 6 C -0.029139 7 C 0.358264 8 O -0.375163 9 C 0.200380 10 C 0.041869 11 C 0.121117 12 C 0.240125 13 O -0.159489 24 C -0.004182 25 C 0.083670 26 C 0.022548 27 C -0.033566 29 C 0.006768 31 C 0.313775 35 Cl -0.821970 37 O -0.228055 38 C 0.271006 Electronic spatial extent (au): = 8872.6384 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.7968 Y= 17.1842 Z= 2.5523 Tot= 19.4729 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.1688 YY= -181.9697 ZZ= -136.9015 XY= -13.6135 XZ= 15.1901 YZ= -7.4820 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 48.1778 YY= -46.6231 ZZ= -1.5548 XY= -13.6135 XZ= 15.1901 YZ= -7.4820 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -370.2868 YYY= 442.9597 ZZZ= 21.3654 XYY= 34.1352 XXY= 94.6619 XXZ= -0.3845 XZZ= -30.9314 YZZ= 63.9426 YYZ= 35.7049 XYZ= 18.5554 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5946.9248 YYYY= -4163.7794 ZZZZ= -570.4325 XXXY= -170.4213 XXXZ= 422.1813 YYYX= -151.7612 YYYZ= 12.3456 ZZZX= -30.6521 ZZZY= 85.1137 XXYY= -1855.4274 XXZZ= -1425.1336 YYZZ= -656.9881 XXYZ= -12.1838 YYXZ= 27.2319 ZZXY= -5.0224 N-N= 1.897947064104D+03 E-N=-7.041268344540D+03 KE= 1.378347154728D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 599.086 31.516 368.412 29.464 -36.782 280.811 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53860 LenP2D= 109224. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000007 0.000004049 -0.000014304 2 6 0.000002900 -0.000003593 -0.000002348 3 6 0.000009209 -0.000001870 0.000007679 4 6 0.000013803 0.000008235 0.000006229 5 6 0.000012114 0.000013571 -0.000003505 6 6 0.000006456 0.000010370 -0.000012693 7 6 -0.000004758 -0.000001860 -0.000005404 8 8 -0.000029252 0.000032318 0.000025648 9 6 0.000026085 -0.000001647 -0.000010180 10 6 0.000002034 -0.000013063 0.000003045 11 6 -0.000003616 -0.000003473 0.000004343 12 6 -0.000007610 -0.000003849 0.000000559 13 8 -0.000018110 -0.000051711 0.000025532 14 1 -0.000002611 0.000002628 -0.000020492 15 1 0.000020005 0.000007734 0.000014967 16 1 0.000017711 0.000017714 -0.000001986 17 1 0.000007424 -0.000011626 0.000008245 18 1 -0.000000992 -0.000014839 0.000000436 19 1 -0.000015310 -0.000045311 -0.000020895 20 1 -0.000000641 -0.000001633 0.000009869 21 1 0.000006155 0.000016610 -0.000020928 22 1 0.000032108 -0.000034893 0.000039380 23 1 -0.000008924 -0.000007797 -0.000003244 24 6 -0.000007469 -0.000005094 -0.000005938 25 6 -0.000003856 -0.000000327 0.000000367 26 6 -0.000001984 0.000000972 -0.000001067 27 6 -0.000012017 -0.000003159 -0.000014687 28 1 -0.000014380 -0.000019785 -0.000032270 29 6 -0.000005521 0.000003713 -0.000002379 30 1 -0.000002517 0.000001670 0.000006403 31 6 -0.000007477 0.000001572 -0.000011464 32 1 -0.000010021 -0.000005480 -0.000025448 33 1 0.000000360 0.000007847 0.000002621 34 1 0.000025003 0.000027043 0.000019391 35 17 0.000012855 0.000013489 0.000070762 36 1 -0.000011158 -0.000006604 0.000000044 37 8 -0.000007933 0.000009035 -0.000016953 38 6 -0.000003365 0.000016539 -0.000006926 39 1 -0.000006157 0.000016430 -0.000008775 40 1 -0.000001841 0.000004933 -0.000000820 41 1 -0.000006713 0.000021141 -0.000002814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070762 RMS 0.000015792 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000088185 Current lowest Hessian eigenvalue = 0.0000608096 Pt 83 Step number 1 out of a maximum of 40 Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09987 NET REACTION COORDINATE UP TO THIS POINT = 8.29250 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.047825 -0.130388 0.225405 2 6 0 2.826635 -0.291910 -0.418510 3 6 0 2.233464 -1.561682 -0.438936 4 6 0 2.847932 -2.642277 0.191146 5 6 0 4.066346 -2.457175 0.832516 6 6 0 4.671429 -1.204628 0.851262 7 6 0 2.107794 0.842764 -1.101859 8 8 0 2.902594 2.018191 -1.184976 9 6 0 2.527215 2.971053 -0.178466 10 6 0 1.416285 2.320567 0.643306 11 6 0 0.806358 1.331193 -0.378724 12 6 0 0.003467 0.311145 0.293830 13 8 0 1.037942 -1.656527 -1.070521 14 1 0 4.511725 0.845319 0.226543 15 1 0 2.362839 -3.607970 0.174840 16 1 0 4.543544 -3.297761 1.318349 17 1 0 0.682984 3.035555 1.006564 18 1 0 1.823320 1.775274 1.493717 19 1 0 3.397136 3.216803 0.431164 20 1 0 0.226374 1.888774 -1.109419 21 1 0 5.621124 -1.064615 1.348468 22 1 0 2.178620 3.876806 -0.677186 23 1 0 0.539366 -0.318860 0.991949 24 6 0 -1.364848 0.139077 0.238958 25 6 0 -1.956780 -0.887725 1.038522 26 6 0 -2.222400 0.926103 -0.583636 27 6 0 -3.300552 -1.101692 1.025569 28 1 0 -1.314156 -1.509708 1.643447 29 6 0 -3.570969 0.715842 -0.603718 30 1 0 -1.805875 1.705632 -1.202621 31 6 0 -4.128186 -0.302626 0.205912 32 1 0 -3.758933 -1.877284 1.620681 33 1 0 -4.201891 1.322786 -1.232028 34 1 0 0.543159 -2.487932 -0.810239 35 17 0 -0.589517 -3.992875 -0.215481 36 1 0 1.843455 0.544808 -2.116345 37 8 0 -5.417507 -0.577953 0.254459 38 6 0 -6.353476 0.169784 -0.545031 39 1 0 -7.324600 -0.253835 -0.317220 40 1 0 -6.329655 1.222145 -0.268935 41 1 0 -6.129587 0.045804 -1.602756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389971 0.000000 3 C 2.404549 1.401638 0.000000 4 C 2.783973 2.428242 1.393650 0.000000 5 C 2.404759 2.791114 2.403737 1.389298 0.000000 6 C 1.390889 2.418396 2.781326 2.414069 1.391169 7 C 2.544086 1.507045 2.497323 3.790142 4.297363 8 O 2.813737 2.435119 3.717499 4.859698 5.045145 9 C 3.477686 3.285453 4.549705 5.634620 5.732073 10 C 3.620334 3.153027 4.112285 5.184967 5.466757 11 C 3.606701 2.591827 3.226295 4.503470 5.142601 12 C 4.068964 2.973447 3.002885 4.101735 4.945782 13 O 3.614957 2.342375 1.355421 2.416520 3.665217 14 H 1.080375 2.132818 3.380384 3.864297 3.387039 15 H 3.864623 3.400504 2.140270 1.080808 2.158426 16 H 3.387110 3.872931 3.382084 2.139005 1.081821 17 H 4.685675 4.206911 5.062415 6.131043 6.453488 18 H 3.191956 2.989398 3.877969 4.718185 4.835490 19 H 3.416053 3.654926 4.994510 5.889656 5.727385 20 H 4.523523 3.463250 4.047667 5.393928 6.115862 21 H 2.146934 3.395358 3.862400 3.393966 2.150062 22 H 4.512893 4.226705 5.443981 6.610630 6.779530 23 H 3.596164 2.687327 2.542049 3.371800 4.127638 24 C 5.419393 4.264569 4.037322 5.048340 6.049024 25 C 6.106554 5.035773 4.493913 5.184763 6.227653 26 C 6.409871 5.196498 5.105364 6.248352 7.280136 27 C 7.455356 6.346931 5.742969 6.393240 7.493049 28 H 5.715260 4.783393 4.113955 4.551359 5.523142 29 C 7.710355 6.479137 6.237445 7.287734 8.394009 30 H 6.298891 5.105405 5.251173 6.519572 7.480222 31 C 8.177847 6.982804 6.517027 7.358017 8.496179 32 H 8.120585 7.073996 6.344324 6.802900 7.886220 33 H 8.502567 7.257358 7.096686 8.212623 9.322778 34 H 4.348937 3.192213 1.962889 2.517653 3.887472 35 Cl 6.051292 5.040681 3.732272 3.715578 5.013356 36 H 3.286172 2.132929 2.720865 4.060912 4.759089 37 O 9.475952 8.276509 7.745055 8.519562 9.685509 38 C 10.434113 9.192584 8.760409 9.649640 10.833800 39 H 11.386032 10.151812 9.647895 10.461525 11.658913 40 H 10.476917 9.281831 9.005865 9.968628 11.082753 41 H 10.341804 9.040487 8.595295 9.541473 10.777407 6 7 8 9 10 6 C 0.000000 7 C 3.818209 0.000000 8 O 4.202571 1.421353 0.000000 9 C 4.805653 2.357580 1.435937 0.000000 10 C 4.802729 2.389077 2.375534 1.527287 0.000000 11 C 4.783516 1.566915 2.348662 2.385496 1.547713 12 C 4.939450 2.580458 3.675026 3.696955 2.481122 13 O 4.135177 2.718827 4.122327 4.942488 4.347139 14 H 2.148968 2.746552 2.440761 2.936163 3.454243 15 H 3.400469 4.637245 5.813271 6.590553 6.021875 16 H 2.148425 5.379055 6.100712 6.753078 6.465372 17 H 5.823312 3.359146 3.280936 2.193090 1.086690 18 H 4.171844 2.772637 2.898143 2.172913 1.089138 19 H 4.620536 3.106224 2.071992 1.090324 2.184494 20 H 5.759507 2.152658 2.680413 2.707743 2.162031 21 H 1.081082 4.688890 4.828295 5.309465 5.444023 22 H 5.862698 3.064438 2.058262 1.091160 2.178701 23 H 4.228277 2.862407 3.973117 4.018077 2.803054 24 C 6.214266 3.788430 4.875420 4.831406 3.557681 25 C 6.638423 4.908828 6.082911 6.039655 4.671927 26 C 7.356890 4.361890 5.274451 5.186986 4.085333 27 C 7.974551 6.128381 7.286919 7.211089 5.840079 28 H 6.045482 4.978008 6.182801 6.176788 4.809011 29 C 8.587334 5.701983 6.628801 6.515724 5.385435 30 H 7.392125 4.008928 4.718866 4.628807 3.764028 31 C 8.869233 6.473764 7.533434 7.426915 6.149277 32 H 8.492083 7.016364 8.211113 8.139960 6.734990 33 H 9.458527 6.329257 7.138594 7.007685 6.006359 34 H 4.631422 3.691430 5.100245 5.842613 5.098705 35 Cl 6.048952 5.607545 7.019094 7.629658 6.679843 36 H 4.456978 1.089878 2.039628 3.179554 3.309300 37 O 10.125983 7.777415 8.833800 8.712145 7.433258 38 C 11.197641 8.506235 9.460495 9.319235 8.149060 39 H 12.090247 9.528287 10.512403 10.367131 9.162599 40 H 11.321127 8.486945 9.311672 9.028344 7.876439 41 H 11.146646 8.290988 9.254466 9.248021 8.195091 11 12 13 14 15 11 C 0.000000 12 C 1.462007 0.000000 13 O 3.075497 2.608319 0.000000 14 H 3.785785 4.540293 4.473117 0.000000 15 H 5.208109 4.576053 2.667284 4.944914 0.000000 16 H 6.186584 5.889494 4.548581 4.284643 2.481797 17 H 2.199794 2.896920 5.143531 4.479377 6.902905 18 H 2.176570 2.625885 4.355387 3.114171 5.568647 19 H 3.305083 4.469754 5.618736 2.628328 6.907460 20 H 1.086827 2.123137 3.637213 4.608452 6.035562 21 H 5.648457 5.879035 5.216074 2.477364 4.296799 22 H 2.907289 4.288136 5.663360 3.930651 7.535368 23 H 2.161644 1.082342 2.508330 4.209608 3.848502 24 C 2.552804 1.380182 3.272969 5.918871 5.285842 25 C 3.816690 2.415455 3.742658 6.745689 5.177334 26 C 3.062591 2.470345 4.187705 6.783168 6.492883 27 C 4.975709 3.667163 4.850151 8.090795 6.251333 28 H 4.081234 2.621659 3.594376 6.441634 4.481048 29 C 4.426090 3.707555 5.204624 8.126257 7.383196 30 H 2.764557 2.730875 4.405549 6.534120 6.892746 31 C 5.230763 4.177917 5.491012 8.715862 7.284206 32 H 5.927379 4.550318 5.504662 8.818161 6.523942 33 H 5.080430 4.586578 6.029780 8.847741 8.329905 34 H 3.852426 3.056970 1.001894 5.285357 2.352892 35 Cl 5.506434 4.374427 2.972918 7.044586 3.002817 36 H 2.171013 3.041233 2.566803 3.563580 4.771253 37 O 6.540815 5.493542 6.677703 10.030759 8.349917 38 C 7.255326 6.413609 7.631816 10.913490 9.527003 39 H 8.284237 7.375171 8.512763 11.899681 10.263470 40 H 7.137691 6.423010 7.950521 10.859236 9.954215 41 H 7.159456 6.425090 7.386114 10.826960 9.414415 16 17 18 19 20 16 H 0.000000 17 H 7.423747 0.000000 18 H 5.758997 1.768048 0.000000 19 H 6.673896 2.780388 2.384097 0.000000 20 H 7.171622 2.449690 3.056050 3.767067 0.000000 21 H 2.479723 6.427560 4.744405 4.911019 6.623221 22 H 7.813414 2.404089 3.042285 1.774493 2.819639 23 H 5.001383 3.357520 2.507131 4.580638 3.063880 24 C 6.919973 3.629383 3.796838 5.673256 2.722415 25 C 6.938356 4.728795 4.646281 6.773511 4.133855 26 C 8.199791 3.926803 4.626483 6.152749 2.683221 27 C 8.150967 5.743321 5.894927 7.991354 5.093158 28 H 6.133144 5.005358 4.545028 6.782758 4.636937 29 C 9.254657 5.105898 5.883876 7.475312 4.006409 30 H 8.467842 3.583799 4.521742 5.658995 2.042612 31 C 9.241604 5.910317 6.434013 8.310691 5.049209 32 H 8.428539 6.651597 6.672244 8.864197 6.125300 33 H 10.214525 5.639759 6.628545 8.006168 4.465972 34 H 4.603237 5.816290 5.012180 6.498481 4.398342 35 Cl 5.402234 7.246481 6.481874 8.263838 6.004881 36 H 5.818328 4.159696 3.814053 4.005407 2.331329 37 O 10.380354 7.130154 7.713820 9.598403 6.308589 38 C 11.586245 7.754473 8.578699 10.262149 6.824066 39 H 12.360963 8.757505 9.543649 11.294292 7.888952 40 H 11.881728 7.354757 8.359659 9.953857 6.643216 41 H 11.559758 7.884052 8.707924 10.244536 6.636124 21 22 23 24 25 21 H 0.000000 22 H 6.353877 0.000000 23 H 5.148546 4.803830 0.000000 24 C 7.175214 5.231262 2.098269 0.000000 25 C 7.586303 6.538039 2.560571 1.429689 0.000000 26 C 8.319668 5.299470 3.414638 1.425296 2.447841 27 C 8.927595 7.596456 3.919046 2.430065 1.360761 28 H 6.955805 6.826372 2.297414 2.166484 1.079705 29 C 9.564290 6.561621 4.528975 2.430994 2.806062 30 H 8.327223 4.567963 3.796691 2.174108 3.430888 31 C 9.845563 7.617304 4.733302 2.798612 2.398037 32 H 9.419130 8.581624 4.615123 3.421478 2.136794 33 H 10.433134 6.895056 5.488224 3.407900 3.883592 34 H 5.698384 6.572848 2.820066 3.412107 3.496895 35 Cl 7.042210 8.355097 4.028729 4.228555 3.617166 36 H 5.372705 3.644959 3.479665 4.000659 5.142677 37 O 11.103381 8.855168 6.007941 4.115631 3.561930 38 C 12.186063 9.303555 7.079007 5.049949 4.791335 39 H 13.077602 10.368364 7.972460 5.998530 5.572553 40 H 12.274624 8.922143 7.151781 5.106888 5.028223 41 H 12.166428 9.195627 7.165222 5.109143 5.025947 26 27 28 29 30 26 C 0.000000 27 C 2.804266 0.000000 28 H 3.423155 2.119911 0.000000 29 C 1.365010 2.455836 3.885361 0.000000 30 H 1.079027 3.883291 4.322071 2.110432 0.000000 31 C 2.401079 1.412558 3.382650 1.415369 3.377897 32 H 3.883159 1.079729 2.472360 3.421634 4.962131 33 H 2.120414 3.433257 4.962903 1.077598 2.426588 34 H 4.399466 4.479504 3.229104 5.218512 4.822644 35 Cl 5.195979 4.153174 3.185409 5.586752 5.909903 36 H 4.361853 6.248471 5.322366 5.624347 3.937006 37 O 3.629504 2.313096 4.431134 2.412483 4.514613 38 C 4.199916 3.661117 5.744987 2.836188 4.844783 39 H 5.243632 4.326073 6.445687 3.887428 5.922818 40 H 4.129917 4.031305 6.022911 2.824671 4.644363 41 H 4.132752 4.028434 6.012140 2.827287 4.648614 31 32 33 34 35 31 C 0.000000 32 H 2.148829 0.000000 33 H 2.171421 4.309827 0.000000 34 H 5.256385 4.978981 6.100408 0.000000 35 Cl 5.130077 4.229942 6.506833 1.975234 0.000000 36 H 6.463088 7.156720 6.159016 3.548830 5.488461 37 O 1.319285 2.511113 2.701884 6.349105 5.932286 38 C 2.395622 3.951259 2.535881 7.395766 7.117553 39 H 3.239308 4.370930 3.615787 8.193649 7.704032 40 H 2.719719 4.448114 2.337746 7.829000 7.755545 41 H 2.719980 4.439461 2.341822 7.181465 6.994843 36 37 38 39 40 36 H 0.000000 37 O 7.720290 0.000000 38 C 8.354600 1.440254 0.000000 39 H 9.376989 2.017145 1.083713 0.000000 40 H 8.406630 2.084781 1.088237 1.780664 0.000000 41 H 8.005134 2.084557 1.088247 1.780574 1.789660 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3923128 0.1567807 0.1197159 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1898.2030180430 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1898.1112406423 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53860 LenP2D= 109216. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.88D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000232 0.000581 0.001641 Rot= 0.999999 0.001254 0.000038 -0.000036 Ang= 0.14 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26054427. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1611 285. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2919 2810. Error on total polarization charges = 0.01960 SCF Done: E(RB3LYP) = -1383.68788167 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.53724410D+02 **** Warning!!: The smallest alpha delta epsilon is 0.95862441D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41724 -19.20871 -19.14843 -19.14216 -10.29519 Alpha occ. eigenvalues -- -10.25624 -10.24770 -10.24223 -10.23735 -10.22779 Alpha occ. eigenvalues -- -10.22670 -10.22130 -10.22081 -10.21334 -10.21120 Alpha occ. eigenvalues -- -10.20488 -10.19509 -10.18273 -10.17885 -10.17860 Alpha occ. eigenvalues -- -10.17333 -10.17182 -9.35002 -7.10633 -7.10563 Alpha occ. eigenvalues -- -7.10558 -1.12133 -1.05819 -1.05341 -0.90580 Alpha occ. eigenvalues -- -0.86234 -0.85130 -0.80373 -0.79758 -0.78555 Alpha occ. eigenvalues -- -0.75510 -0.74465 -0.73141 -0.70927 -0.69072 Alpha occ. eigenvalues -- -0.65793 -0.63784 -0.62911 -0.61291 -0.60579 Alpha occ. eigenvalues -- -0.57857 -0.57130 -0.54697 -0.54547 -0.52835 Alpha occ. eigenvalues -- -0.51512 -0.50459 -0.49803 -0.48599 -0.48026 Alpha occ. eigenvalues -- -0.47730 -0.46725 -0.45218 -0.44672 -0.44330 Alpha occ. eigenvalues -- -0.43333 -0.43182 -0.42807 -0.42051 -0.41534 Alpha occ. eigenvalues -- -0.40237 -0.39561 -0.38841 -0.37725 -0.37328 Alpha occ. eigenvalues -- -0.36883 -0.36183 -0.35771 -0.34693 -0.34224 Alpha occ. eigenvalues -- -0.34054 -0.30256 -0.28416 -0.27534 -0.25966 Alpha occ. eigenvalues -- -0.25576 -0.25014 -0.24912 -0.23177 Alpha virt. eigenvalues -- -0.13591 -0.04339 -0.01952 -0.00730 -0.00401 Alpha virt. eigenvalues -- 0.03311 0.04155 0.04612 0.05022 0.05581 Alpha virt. eigenvalues -- 0.06598 0.07380 0.07640 0.08391 0.08503 Alpha virt. eigenvalues -- 0.09264 0.09607 0.09877 0.10499 0.11005 Alpha virt. eigenvalues -- 0.11249 0.11560 0.12175 0.12447 0.13039 Alpha virt. eigenvalues -- 0.13324 0.14270 0.14323 0.15114 0.15989 Alpha virt. eigenvalues -- 0.16704 0.16969 0.17345 0.17857 0.18459 Alpha virt. eigenvalues -- 0.18784 0.19598 0.19923 0.20201 0.20405 Alpha virt. eigenvalues -- 0.21038 0.21268 0.21422 0.21992 0.22690 Alpha virt. eigenvalues -- 0.22855 0.23246 0.23724 0.24401 0.24724 Alpha virt. eigenvalues -- 0.25029 0.25742 0.26376 0.26921 0.27353 Alpha virt. eigenvalues -- 0.27708 0.27991 0.28552 0.29215 0.29428 Alpha virt. eigenvalues -- 0.30142 0.30505 0.31134 0.31834 0.32537 Alpha virt. eigenvalues -- 0.32632 0.33282 0.33420 0.33903 0.34046 Alpha virt. eigenvalues -- 0.34720 0.35084 0.35261 0.35397 0.36229 Alpha virt. eigenvalues -- 0.36446 0.36799 0.37216 0.37782 0.38145 Alpha virt. eigenvalues -- 0.38482 0.38991 0.39307 0.39531 0.40069 Alpha virt. eigenvalues -- 0.40187 0.40407 0.40628 0.41092 0.41487 Alpha virt. eigenvalues -- 0.42128 0.42412 0.43012 0.43020 0.43493 Alpha virt. eigenvalues -- 0.44103 0.44481 0.44990 0.45107 0.45435 Alpha virt. eigenvalues -- 0.45559 0.46191 0.46333 0.46764 0.47356 Alpha virt. eigenvalues -- 0.47494 0.47823 0.48089 0.48375 0.48844 Alpha virt. eigenvalues -- 0.49295 0.49513 0.50425 0.50554 0.51243 Alpha virt. eigenvalues -- 0.51699 0.52104 0.52711 0.53594 0.54136 Alpha virt. eigenvalues -- 0.54371 0.55230 0.55916 0.57371 0.58071 Alpha virt. eigenvalues -- 0.58421 0.58581 0.59387 0.59828 0.60479 Alpha virt. eigenvalues -- 0.60812 0.61272 0.61805 0.61905 0.62818 Alpha virt. eigenvalues -- 0.63351 0.64131 0.64533 0.65264 0.65987 Alpha virt. eigenvalues -- 0.66285 0.67312 0.67360 0.67614 0.67810 Alpha virt. eigenvalues -- 0.68256 0.69074 0.69416 0.71204 0.71389 Alpha virt. eigenvalues -- 0.71841 0.72389 0.73197 0.73531 0.74088 Alpha virt. eigenvalues -- 0.74711 0.75186 0.75578 0.76435 0.77165 Alpha virt. eigenvalues -- 0.77371 0.78032 0.78899 0.79273 0.79544 Alpha virt. eigenvalues -- 0.80210 0.81327 0.81573 0.82157 0.82997 Alpha virt. eigenvalues -- 0.83490 0.84533 0.84997 0.86205 0.86502 Alpha virt. eigenvalues -- 0.87334 0.87546 0.88338 0.88899 0.89589 Alpha virt. eigenvalues -- 0.90706 0.90982 0.91856 0.92194 0.92619 Alpha virt. eigenvalues -- 0.93019 0.93881 0.94775 0.95287 0.95489 Alpha virt. eigenvalues -- 0.95814 0.96197 0.96802 0.97432 0.97752 Alpha virt. eigenvalues -- 0.98133 0.99312 0.99489 0.99865 1.00376 Alpha virt. eigenvalues -- 1.00979 1.01265 1.01707 1.02901 1.03084 Alpha virt. eigenvalues -- 1.04132 1.04525 1.04976 1.05671 1.06329 Alpha virt. eigenvalues -- 1.06935 1.07887 1.08022 1.08489 1.09169 Alpha virt. eigenvalues -- 1.09681 1.10649 1.10994 1.11687 1.12869 Alpha virt. eigenvalues -- 1.13070 1.14445 1.15552 1.15865 1.16549 Alpha virt. eigenvalues -- 1.16923 1.17449 1.17976 1.18470 1.18962 Alpha virt. eigenvalues -- 1.19255 1.20251 1.20626 1.21410 1.21767 Alpha virt. eigenvalues -- 1.22448 1.23402 1.23701 1.24961 1.25313 Alpha virt. eigenvalues -- 1.25715 1.26862 1.27439 1.27844 1.28940 Alpha virt. eigenvalues -- 1.29647 1.30226 1.30398 1.31311 1.31696 Alpha virt. eigenvalues -- 1.32212 1.33008 1.33481 1.34048 1.34605 Alpha virt. eigenvalues -- 1.34882 1.35252 1.35510 1.36369 1.36767 Alpha virt. eigenvalues -- 1.38036 1.38371 1.38856 1.39223 1.39564 Alpha virt. eigenvalues -- 1.39960 1.40351 1.41599 1.42218 1.42991 Alpha virt. eigenvalues -- 1.43715 1.44030 1.44481 1.45000 1.45312 Alpha virt. eigenvalues -- 1.45793 1.47223 1.47505 1.48128 1.49272 Alpha virt. eigenvalues -- 1.49453 1.50315 1.50664 1.51365 1.52177 Alpha virt. eigenvalues -- 1.52551 1.52586 1.53234 1.54318 1.55211 Alpha virt. eigenvalues -- 1.55558 1.56478 1.56919 1.57537 1.58585 Alpha virt. eigenvalues -- 1.59088 1.59882 1.60103 1.61665 1.62613 Alpha virt. eigenvalues -- 1.63350 1.63605 1.64268 1.65240 1.65506 Alpha virt. eigenvalues -- 1.66435 1.67216 1.67578 1.67953 1.69643 Alpha virt. eigenvalues -- 1.70578 1.72160 1.72727 1.73172 1.74253 Alpha virt. eigenvalues -- 1.74938 1.76287 1.77516 1.78237 1.79262 Alpha virt. eigenvalues -- 1.79810 1.81162 1.81415 1.82770 1.83415 Alpha virt. eigenvalues -- 1.84014 1.84410 1.85330 1.86066 1.86713 Alpha virt. eigenvalues -- 1.87394 1.87760 1.88664 1.89988 1.90082 Alpha virt. eigenvalues -- 1.90981 1.91533 1.93506 1.93593 1.94410 Alpha virt. eigenvalues -- 1.95295 1.96901 1.97657 1.98599 1.99470 Alpha virt. eigenvalues -- 2.00237 2.00350 2.01366 2.03079 2.03655 Alpha virt. eigenvalues -- 2.04097 2.05224 2.06358 2.07439 2.08933 Alpha virt. eigenvalues -- 2.10092 2.10822 2.11245 2.11895 2.13309 Alpha virt. eigenvalues -- 2.14287 2.15125 2.15983 2.16533 2.16944 Alpha virt. eigenvalues -- 2.17358 2.18201 2.18480 2.19385 2.20243 Alpha virt. eigenvalues -- 2.21641 2.22268 2.22608 2.23615 2.24148 Alpha virt. eigenvalues -- 2.25154 2.26296 2.26925 2.28131 2.28763 Alpha virt. eigenvalues -- 2.29086 2.30917 2.32120 2.32442 2.33181 Alpha virt. eigenvalues -- 2.33933 2.34948 2.35654 2.37163 2.37345 Alpha virt. eigenvalues -- 2.37921 2.38596 2.40507 2.42448 2.42886 Alpha virt. eigenvalues -- 2.43582 2.45569 2.46823 2.47998 2.49076 Alpha virt. eigenvalues -- 2.50012 2.50586 2.52611 2.53711 2.54378 Alpha virt. eigenvalues -- 2.55199 2.56264 2.58345 2.58553 2.60496 Alpha virt. eigenvalues -- 2.61842 2.62618 2.62893 2.63632 2.63866 Alpha virt. eigenvalues -- 2.66196 2.66247 2.67268 2.67629 2.68328 Alpha virt. eigenvalues -- 2.69472 2.70463 2.70512 2.71487 2.72070 Alpha virt. eigenvalues -- 2.72319 2.73363 2.73622 2.74232 2.75707 Alpha virt. eigenvalues -- 2.75978 2.76461 2.76592 2.76881 2.77910 Alpha virt. eigenvalues -- 2.78702 2.78790 2.79861 2.80146 2.81041 Alpha virt. eigenvalues -- 2.82162 2.82805 2.83611 2.84022 2.84514 Alpha virt. eigenvalues -- 2.85263 2.85419 2.86282 2.86629 2.87268 Alpha virt. eigenvalues -- 2.87898 2.88690 2.89177 2.89457 2.90936 Alpha virt. eigenvalues -- 2.91632 2.92085 2.92889 2.93260 2.93461 Alpha virt. eigenvalues -- 2.95222 2.95641 2.95726 2.96323 2.97362 Alpha virt. eigenvalues -- 2.97962 2.98137 2.98682 2.99353 3.00127 Alpha virt. eigenvalues -- 3.01000 3.01218 3.01568 3.02409 3.02976 Alpha virt. eigenvalues -- 3.03089 3.03541 3.04369 3.04705 3.05285 Alpha virt. eigenvalues -- 3.05875 3.06111 3.06898 3.07150 3.07441 Alpha virt. eigenvalues -- 3.08846 3.09720 3.10142 3.10326 3.11120 Alpha virt. eigenvalues -- 3.12192 3.12715 3.13277 3.13481 3.13815 Alpha virt. eigenvalues -- 3.15181 3.15443 3.15985 3.16325 3.16644 Alpha virt. eigenvalues -- 3.17574 3.17768 3.19045 3.19500 3.20169 Alpha virt. eigenvalues -- 3.20673 3.21299 3.22204 3.22840 3.23394 Alpha virt. eigenvalues -- 3.24010 3.24795 3.24937 3.25655 3.26525 Alpha virt. eigenvalues -- 3.26830 3.27385 3.27657 3.28278 3.28398 Alpha virt. eigenvalues -- 3.29016 3.29564 3.30871 3.31079 3.31509 Alpha virt. eigenvalues -- 3.32527 3.33938 3.34399 3.35184 3.35347 Alpha virt. eigenvalues -- 3.35708 3.36934 3.37406 3.37911 3.38214 Alpha virt. eigenvalues -- 3.38553 3.38880 3.40163 3.41131 3.41599 Alpha virt. eigenvalues -- 3.42311 3.42922 3.43630 3.44611 3.44892 Alpha virt. eigenvalues -- 3.45015 3.45653 3.45961 3.46195 3.47468 Alpha virt. eigenvalues -- 3.48359 3.48807 3.49473 3.50087 3.50944 Alpha virt. eigenvalues -- 3.51135 3.51294 3.52389 3.52410 3.53008 Alpha virt. eigenvalues -- 3.53819 3.54665 3.55160 3.56217 3.56429 Alpha virt. eigenvalues -- 3.57478 3.58689 3.59394 3.59547 3.60232 Alpha virt. eigenvalues -- 3.61514 3.62051 3.63544 3.63639 3.64173 Alpha virt. eigenvalues -- 3.64754 3.66643 3.67326 3.67536 3.67741 Alpha virt. eigenvalues -- 3.68674 3.69298 3.70706 3.71251 3.72157 Alpha virt. eigenvalues -- 3.72366 3.73058 3.73617 3.74310 3.75388 Alpha virt. eigenvalues -- 3.76362 3.76937 3.77312 3.77737 3.78269 Alpha virt. eigenvalues -- 3.79699 3.79800 3.80176 3.81059 3.81362 Alpha virt. eigenvalues -- 3.82152 3.82451 3.83103 3.84194 3.84921 Alpha virt. eigenvalues -- 3.85349 3.86114 3.86297 3.86618 3.86874 Alpha virt. eigenvalues -- 3.88081 3.88656 3.88899 3.90146 3.90461 Alpha virt. eigenvalues -- 3.91164 3.91692 3.91963 3.92888 3.94388 Alpha virt. eigenvalues -- 3.94987 3.95995 3.96989 3.97583 3.97969 Alpha virt. eigenvalues -- 3.98483 3.98875 3.99510 4.00840 4.01639 Alpha virt. eigenvalues -- 4.02497 4.03092 4.04572 4.05200 4.05835 Alpha virt. eigenvalues -- 4.06335 4.07966 4.08318 4.09099 4.09296 Alpha virt. eigenvalues -- 4.09484 4.10402 4.10961 4.11802 4.12150 Alpha virt. eigenvalues -- 4.13074 4.13573 4.14249 4.15204 4.15720 Alpha virt. eigenvalues -- 4.16257 4.18490 4.18863 4.18980 4.19674 Alpha virt. eigenvalues -- 4.20558 4.20919 4.21197 4.22036 4.22687 Alpha virt. eigenvalues -- 4.22988 4.23709 4.24380 4.24487 4.25459 Alpha virt. eigenvalues -- 4.25986 4.26902 4.27926 4.28430 4.28805 Alpha virt. eigenvalues -- 4.29062 4.29863 4.30195 4.31594 4.32848 Alpha virt. eigenvalues -- 4.33842 4.34193 4.35182 4.35960 4.37167 Alpha virt. eigenvalues -- 4.37618 4.38522 4.38629 4.40255 4.42492 Alpha virt. eigenvalues -- 4.43809 4.44002 4.45520 4.45586 4.47269 Alpha virt. eigenvalues -- 4.47827 4.48379 4.48970 4.50366 4.51771 Alpha virt. eigenvalues -- 4.52321 4.52859 4.53128 4.54092 4.55021 Alpha virt. eigenvalues -- 4.56696 4.58559 4.59678 4.60274 4.60916 Alpha virt. eigenvalues -- 4.61108 4.63596 4.65162 4.65855 4.67087 Alpha virt. eigenvalues -- 4.67897 4.68664 4.69292 4.69762 4.70452 Alpha virt. eigenvalues -- 4.70895 4.71272 4.72586 4.72850 4.74055 Alpha virt. eigenvalues -- 4.74508 4.75466 4.76781 4.77526 4.79996 Alpha virt. eigenvalues -- 4.81219 4.81549 4.82880 4.83381 4.84337 Alpha virt. eigenvalues -- 4.87282 4.88615 4.89794 4.90683 4.90803 Alpha virt. eigenvalues -- 4.92081 4.93567 4.94241 4.95839 4.96239 Alpha virt. eigenvalues -- 4.96311 4.97063 4.99505 5.00119 5.00347 Alpha virt. eigenvalues -- 5.02165 5.02493 5.04390 5.04700 5.06615 Alpha virt. eigenvalues -- 5.08333 5.09011 5.11029 5.12139 5.13672 Alpha virt. eigenvalues -- 5.14245 5.14718 5.16170 5.17579 5.18288 Alpha virt. eigenvalues -- 5.18592 5.18958 5.21339 5.23355 5.24758 Alpha virt. eigenvalues -- 5.25131 5.26016 5.26739 5.28212 5.29523 Alpha virt. eigenvalues -- 5.30367 5.30768 5.31728 5.32315 5.34548 Alpha virt. eigenvalues -- 5.35489 5.36444 5.37228 5.39370 5.40290 Alpha virt. eigenvalues -- 5.42154 5.42700 5.43572 5.45452 5.48293 Alpha virt. eigenvalues -- 5.50594 5.51932 5.52429 5.54070 5.54777 Alpha virt. eigenvalues -- 5.54804 5.55504 5.57117 5.58885 5.60281 Alpha virt. eigenvalues -- 5.62381 5.64093 5.64784 5.65887 5.68574 Alpha virt. eigenvalues -- 5.69624 5.71447 5.73205 5.75036 5.76657 Alpha virt. eigenvalues -- 5.79732 5.81393 5.84485 5.87673 5.89339 Alpha virt. eigenvalues -- 5.92847 5.95572 5.99902 6.01446 6.05887 Alpha virt. eigenvalues -- 6.07487 6.09559 6.09788 6.18946 6.20736 Alpha virt. eigenvalues -- 6.25463 6.31601 6.33663 6.42256 6.43373 Alpha virt. eigenvalues -- 6.49564 6.58372 6.66417 6.68586 6.78651 Alpha virt. eigenvalues -- 6.81111 6.84273 6.85679 6.90571 6.90802 Alpha virt. eigenvalues -- 6.92036 6.92814 7.15458 7.16835 7.25946 Alpha virt. eigenvalues -- 7.28404 7.41084 7.47031 7.48013 7.57420 Alpha virt. eigenvalues -- 8.13178 8.13807 8.17048 8.20088 8.27496 Alpha virt. eigenvalues -- 10.78568 10.82434 10.96529 22.67579 22.79783 Alpha virt. eigenvalues -- 23.02422 23.06259 23.11765 23.14189 23.14700 Alpha virt. eigenvalues -- 23.20086 23.22239 23.25837 23.27813 23.32928 Alpha virt. eigenvalues -- 23.35768 23.40999 23.47730 23.55500 24.02430 Alpha virt. eigenvalues -- 24.05899 24.81569 44.23833 44.31241 44.41711 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.351457 0.004440 0.270581 -0.283645 0.151046 0.293069 2 C 0.004440 6.447259 -0.464544 0.350277 -0.302240 0.159882 3 C 0.270581 -0.464544 5.945163 -0.035239 0.316088 -0.292009 4 C -0.283645 0.350277 -0.035239 5.507240 0.112101 0.177055 5 C 0.151046 -0.302240 0.316088 0.112101 5.273413 0.273100 6 C 0.293069 0.159882 -0.292009 0.177055 0.273100 5.168023 7 C -0.056811 0.265553 -0.093894 0.012374 -0.006506 0.008878 8 O 0.034314 -0.123371 0.008123 -0.000653 0.000528 0.001206 9 C -0.015130 0.038606 0.003196 0.000237 -0.000231 -0.000818 10 C 0.009625 -0.050011 0.002169 -0.001138 0.000651 -0.000370 11 C 0.040724 -0.075743 -0.029142 -0.001700 -0.000585 0.002276 12 C -0.012206 0.022692 -0.027562 0.001210 0.000569 -0.001265 13 O 0.004588 -0.168489 0.381251 -0.079727 0.012316 -0.001950 14 H 0.439561 -0.067362 0.016513 -0.007407 0.013460 -0.034976 15 H -0.014221 0.046878 -0.114516 0.454949 -0.080294 0.025598 16 H 0.009974 -0.004814 0.012380 -0.038157 0.427938 -0.038306 17 H -0.000231 0.000614 -0.000023 -0.000015 0.000004 -0.000013 18 H 0.000603 0.001598 0.002467 0.000010 -0.000105 0.000717 19 H -0.003641 0.012669 -0.000600 0.000086 -0.000101 -0.000559 20 H -0.001238 0.011931 -0.000469 0.000120 -0.000013 0.000035 21 H -0.044012 0.012254 -0.004971 0.012254 -0.039936 0.433957 22 H 0.000891 -0.002512 0.000355 -0.000017 0.000006 0.000031 23 H -0.003027 0.016790 -0.012367 0.006947 -0.001459 0.001268 24 C 0.001900 -0.036098 0.026462 -0.002328 0.000883 -0.000656 25 C -0.000176 0.000616 -0.001409 0.000070 -0.000048 0.000056 26 C -0.000053 0.000482 0.000899 0.000350 -0.000037 0.000013 27 C 0.000045 -0.000801 0.000313 -0.000343 0.000070 -0.000018 28 H -0.000065 -0.000711 0.000607 0.001622 -0.000182 0.000031 29 C 0.000015 -0.000178 -0.000008 -0.000054 0.000004 -0.000002 30 H 0.000013 -0.000186 0.000090 0.000012 -0.000001 0.000001 31 C -0.000004 0.000074 0.000035 0.000039 -0.000004 0.000001 32 H 0.000000 -0.000004 -0.000001 -0.000004 0.000001 -0.000000 33 H 0.000000 0.000000 -0.000001 -0.000000 0.000000 -0.000000 34 H 0.001365 0.008678 -0.028060 -0.015215 0.004749 -0.001003 35 Cl -0.000567 0.001084 -0.007127 -0.005952 -0.006538 0.000697 36 H 0.002250 -0.063905 0.000178 0.000700 -0.000453 0.000445 37 O 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0.001598 3 C 0.381251 0.016513 -0.114516 0.012380 -0.000023 0.002467 4 C -0.079727 -0.007407 0.454949 -0.038157 -0.000015 0.000010 5 C 0.012316 0.013460 -0.080294 0.427938 0.000004 -0.000105 6 C -0.001950 -0.034976 0.025598 -0.038306 -0.000013 0.000717 7 C 0.012486 -0.009035 -0.000608 0.000180 0.008236 -0.018717 8 O -0.000128 0.023028 0.000009 0.000001 0.004076 0.004975 9 C 0.000166 -0.003832 -0.000003 0.000000 -0.022231 -0.030751 10 C 0.001273 0.000982 -0.000025 0.000002 0.412211 0.422074 11 C 0.016151 0.003808 0.000327 -0.000020 -0.027869 -0.021597 12 C -0.008556 -0.000341 0.000484 0.000005 -0.000685 -0.002912 13 O 7.958865 -0.000128 -0.004592 -0.000180 0.000008 -0.000080 14 H -0.000128 0.486353 -0.000077 -0.000245 -0.000059 0.000585 15 H -0.004592 -0.000077 0.545813 -0.008222 -0.000000 0.000008 16 H -0.000180 -0.000245 -0.008222 0.495123 0.000000 -0.000001 17 H 0.000008 -0.000059 -0.000000 0.000000 0.542096 -0.020115 18 H -0.000080 0.000585 0.000008 -0.000001 -0.020115 0.557399 19 H 0.000008 -0.006135 0.000000 -0.000000 0.004059 -0.014257 20 H -0.000473 -0.000187 -0.000002 -0.000000 -0.004577 0.004279 21 H 0.000012 -0.004004 0.000015 -0.003890 0.000001 -0.000015 22 H -0.000006 0.001033 0.000000 0.000000 -0.008419 0.007229 23 H -0.018236 -0.000112 0.000355 -0.000009 0.000140 0.001092 24 C 0.008242 0.000114 -0.001164 0.000012 0.000407 0.000185 25 C 0.007545 -0.000003 0.000478 -0.000002 0.000206 0.000136 26 C -0.003346 0.000004 0.000035 -0.000000 0.000169 0.000400 27 C 0.000212 0.000000 -0.000194 0.000000 -0.000014 -0.000039 28 H -0.000050 0.000001 0.000055 -0.000001 0.000003 0.000018 29 C -0.000141 0.000000 -0.000008 0.000000 -0.000166 0.000052 30 H -0.000046 0.000001 0.000001 -0.000000 0.000019 0.000052 31 C 0.000125 -0.000000 0.000014 -0.000000 -0.000006 0.000009 32 H -0.000003 0.000000 -0.000004 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000000 -0.000000 0.000000 0.000002 -0.000000 34 H 0.318996 0.000040 -0.000452 -0.000002 -0.000001 0.000006 35 Cl -0.053059 -0.000002 0.041924 -0.000200 0.000000 -0.000002 36 H 0.007884 0.000817 0.000087 0.000000 -0.000403 0.000085 37 O -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 40 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C -0.003641 -0.001238 -0.044012 0.000891 -0.003027 0.001900 2 C 0.012669 0.011931 0.012254 -0.002512 0.016790 -0.036098 3 C -0.000600 -0.000469 -0.004971 0.000355 -0.012367 0.026462 4 C 0.000086 0.000120 0.012254 -0.000017 0.006947 -0.002328 5 C -0.000101 -0.000013 -0.039936 0.000006 -0.001459 0.000883 6 C -0.000559 0.000035 0.433957 0.000031 0.001268 -0.000656 7 C 0.016487 -0.018078 -0.000317 -0.023088 -0.006906 0.016526 8 O -0.051493 0.009361 -0.000130 -0.035773 -0.000194 -0.000219 9 C 0.422485 0.005734 0.000045 0.413348 0.000027 0.001126 10 C -0.040163 -0.040942 -0.000034 -0.027186 -0.006268 0.005390 11 C -0.005898 0.441547 -0.000001 0.019418 -0.034497 -0.036566 12 C -0.000047 -0.049754 -0.000004 -0.000658 0.412949 0.166433 13 O 0.000008 -0.000473 0.000012 -0.000006 -0.018236 0.008242 14 H -0.006135 -0.000187 -0.004004 0.001033 -0.000112 0.000114 15 H 0.000000 -0.000002 0.000015 0.000000 0.000355 -0.001164 16 H -0.000000 -0.000000 -0.003890 0.000000 -0.000009 0.000012 17 H 0.004059 -0.004577 0.000001 -0.008419 0.000140 0.000407 18 H -0.014257 0.004279 -0.000015 0.007229 0.001092 0.000185 19 H 0.625032 0.001007 0.000045 -0.052499 -0.000040 -0.000089 20 H 0.001007 0.574869 0.000000 -0.001940 0.002283 -0.000669 21 H 0.000045 0.000000 0.493150 -0.000002 0.000003 -0.000003 22 H -0.052499 -0.001940 -0.000002 0.607185 0.000009 0.000020 23 H -0.000040 0.002283 0.000003 0.000009 0.479377 -0.013713 24 C -0.000089 -0.000669 -0.000003 0.000020 -0.013713 5.530302 25 C -0.000002 0.001093 0.000000 0.000006 -0.010339 0.027397 26 C -0.000039 -0.006024 -0.000000 0.000111 0.010756 0.236805 27 C 0.000000 -0.000210 -0.000000 -0.000001 -0.000340 0.237513 28 H -0.000001 0.000008 0.000000 0.000000 0.002424 -0.068922 29 C -0.000003 0.000101 -0.000000 0.000028 -0.000898 0.083696 30 H -0.000028 0.000462 -0.000000 0.000180 0.000105 -0.020052 31 C -0.000000 -0.000043 0.000000 0.000001 0.000217 -0.205668 32 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000062 0.017283 33 H 0.000000 0.000042 -0.000000 -0.000000 0.000004 0.008921 34 H -0.000001 -0.000105 -0.000009 0.000001 -0.000530 0.001495 35 Cl 0.000000 0.000006 0.000003 -0.000000 -0.000139 0.019659 36 H -0.001239 -0.009744 0.000014 0.000999 0.000528 0.000883 37 O -0.000000 -0.000000 0.000000 0.000000 0.000001 -0.002083 38 C -0.000000 0.000001 0.000000 0.000000 0.000000 0.000574 39 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000078 40 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000320 41 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000214 25 26 27 28 29 30 1 C -0.000176 -0.000053 0.000045 -0.000065 0.000015 0.000013 2 C 0.000616 0.000482 -0.000801 -0.000711 -0.000178 -0.000186 3 C -0.001409 0.000899 0.000313 0.000607 -0.000008 0.000090 4 C 0.000070 0.000350 -0.000343 0.001622 -0.000054 0.000012 5 C -0.000048 -0.000037 0.000070 -0.000182 0.000004 -0.000001 6 C 0.000056 0.000013 -0.000018 0.000031 -0.000002 0.000001 7 C -0.000240 -0.003280 0.000031 0.000183 -0.000432 -0.001313 8 O 0.000059 -0.000125 -0.000001 0.000002 -0.000009 -0.000185 9 C 0.000057 -0.000398 -0.000005 0.000016 -0.000077 -0.000092 10 C 0.001775 -0.001292 -0.000030 0.000170 0.000410 0.000303 11 C 0.019996 -0.018778 -0.005169 0.002451 -0.002300 0.001757 12 C -0.063224 -0.106794 -0.012773 -0.020188 0.020866 -0.007184 13 O 0.007545 -0.003346 0.000212 -0.000050 -0.000141 -0.000046 14 H -0.000003 0.000004 0.000000 0.000001 0.000000 0.000001 15 H 0.000478 0.000035 -0.000194 0.000055 -0.000008 0.000001 16 H -0.000002 -0.000000 0.000000 -0.000001 0.000000 -0.000000 17 H 0.000206 0.000169 -0.000014 0.000003 -0.000166 0.000019 18 H 0.000136 0.000400 -0.000039 0.000018 0.000052 0.000052 19 H -0.000002 -0.000039 0.000000 -0.000001 -0.000003 -0.000028 20 H 0.001093 -0.006024 -0.000210 0.000008 0.000101 0.000462 21 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000006 0.000111 -0.000001 0.000000 0.000028 0.000180 23 H -0.010339 0.010756 -0.000340 0.002424 -0.000898 0.000105 24 C 0.027397 0.236805 0.237513 -0.068922 0.083696 -0.020052 25 C 5.459125 0.116557 0.079398 0.446154 -0.163181 0.006459 26 C 0.116557 5.307046 -0.191641 0.019600 0.213970 0.406453 27 C 0.079398 -0.191641 5.463740 -0.066614 0.163951 -0.000877 28 H 0.446154 0.019600 -0.066614 0.517311 -0.009018 -0.000011 29 C -0.163181 0.213970 0.163951 -0.009018 5.341174 -0.010265 30 H 0.006459 0.406453 -0.000877 -0.000011 -0.010265 0.462683 31 C 0.210179 0.185458 0.080450 0.028597 0.141222 0.002554 32 H -0.041671 -0.007680 0.451984 -0.009015 0.018002 0.000042 33 H -0.001621 -0.024885 0.005640 -0.000022 0.432658 -0.002919 34 H -0.002422 -0.000663 0.002116 -0.002115 0.000315 -0.000005 35 Cl -0.054099 -0.000683 0.025129 0.034277 0.001153 -0.000010 36 H -0.000162 0.001232 -0.000011 -0.000006 0.000053 0.000362 37 O 0.001120 0.013567 -0.049025 -0.000143 -0.081867 -0.000058 38 C -0.000139 -0.005565 0.001490 0.000028 -0.007933 -0.000055 39 H 0.000116 0.000506 -0.001116 0.000000 -0.000884 0.000002 40 H -0.000298 -0.002351 0.002337 -0.000002 0.004095 -0.000024 41 H -0.000162 -0.001606 0.001648 -0.000002 0.003861 -0.000007 31 32 33 34 35 36 1 C -0.000004 0.000000 0.000000 0.001365 -0.000567 0.002250 2 C 0.000074 -0.000004 0.000000 0.008678 0.001084 -0.063905 3 C 0.000035 -0.000001 -0.000001 -0.028060 -0.007127 0.000178 4 C 0.000039 -0.000004 -0.000000 -0.015215 -0.005952 0.000700 5 C -0.000004 0.000001 0.000000 0.004749 -0.006538 -0.000453 6 C 0.000001 -0.000000 -0.000000 -0.001003 0.000697 0.000445 7 C 0.000012 -0.000001 0.000003 -0.004937 0.000943 0.382401 8 O -0.000000 -0.000000 0.000000 -0.000002 -0.000000 -0.022830 9 C -0.000001 0.000000 0.000001 -0.000010 0.000002 0.003275 10 C 0.000094 -0.000002 -0.000009 -0.000016 0.000002 0.008575 11 C 0.000762 -0.000005 0.000097 -0.000811 0.000710 0.000488 12 C -0.008588 -0.000471 -0.000488 0.004957 -0.014813 -0.003059 13 O 0.000125 -0.000003 0.000000 0.318996 -0.053059 0.007884 14 H -0.000000 0.000000 -0.000000 0.000040 -0.000002 0.000817 15 H 0.000014 -0.000004 -0.000000 -0.000452 0.041924 0.000087 16 H -0.000000 0.000000 0.000000 -0.000002 -0.000200 0.000000 17 H -0.000006 0.000000 0.000002 -0.000001 0.000000 -0.000403 18 H 0.000009 -0.000000 -0.000000 0.000006 -0.000002 0.000085 19 H -0.000000 -0.000000 0.000000 -0.000001 0.000000 -0.001239 20 H -0.000043 -0.000000 0.000042 -0.000105 0.000006 -0.009744 21 H 0.000000 -0.000000 -0.000000 -0.000009 0.000003 0.000014 22 H 0.000001 -0.000000 -0.000000 0.000001 -0.000000 0.000999 23 H 0.000217 -0.000062 0.000004 -0.000530 -0.000139 0.000528 24 C -0.205668 0.017283 0.008921 0.001495 0.019659 0.000883 25 C 0.210179 -0.041671 -0.001621 -0.002422 -0.054099 -0.000162 26 C 0.185458 -0.007680 -0.024885 -0.000663 -0.000683 0.001232 27 C 0.080450 0.451984 0.005640 0.002116 0.025129 -0.000011 28 H 0.028597 -0.009015 -0.000022 -0.002115 0.034277 -0.000006 29 C 0.141222 0.018002 0.432658 0.000315 0.001153 0.000053 30 H 0.002554 0.000042 -0.002919 -0.000005 -0.000010 0.000362 31 C 5.034816 -0.078685 -0.039549 -0.000601 -0.004292 0.000006 32 H -0.078685 0.486106 0.000018 0.000048 0.001116 0.000000 33 H -0.039549 0.000018 0.469576 0.000002 0.000008 -0.000002 34 H -0.000601 0.000048 0.000002 0.394731 0.087793 0.000166 35 Cl -0.004292 0.001116 0.000008 0.087793 17.754361 0.000020 36 H 0.000006 0.000000 -0.000002 0.000166 0.000020 0.570194 37 O 0.405808 0.010506 -0.007670 0.000000 0.000003 0.000000 38 C -0.054326 -0.000469 0.003397 -0.000000 -0.000004 0.000000 39 H 0.003111 -0.000213 -0.000495 -0.000000 0.000000 0.000000 40 H -0.007697 0.000155 0.001264 0.000000 0.000000 0.000000 41 H -0.007868 0.000128 0.001177 -0.000000 -0.000000 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 0.000000 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 8 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 9 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 C -0.000000 0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000001 -0.000000 -0.000000 0.000001 12 C 0.000052 0.000060 -0.000001 0.000005 -0.000001 13 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 -0.000000 0.000000 16 H 0.000000 -0.000000 0.000000 0.000000 0.000000 17 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 -0.000000 0.000000 0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.002083 0.000574 -0.000078 0.000320 0.000214 25 C 0.001120 -0.000139 0.000116 -0.000298 -0.000162 26 C 0.013567 -0.005565 0.000506 -0.002351 -0.001606 27 C -0.049025 0.001490 -0.001116 0.002337 0.001648 28 H -0.000143 0.000028 0.000000 -0.000002 -0.000002 29 C -0.081867 -0.007933 -0.000884 0.004095 0.003861 30 H -0.000058 -0.000055 0.000002 -0.000024 -0.000007 31 C 0.405808 -0.054326 0.003111 -0.007697 -0.007868 32 H 0.010506 -0.000469 -0.000213 0.000155 0.000128 33 H -0.007670 0.003397 -0.000495 0.001264 0.001177 34 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl 0.000003 -0.000004 0.000000 0.000000 -0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.807508 0.229687 -0.027088 -0.036273 -0.035927 38 C 0.229687 4.764311 0.404162 0.409244 0.409746 39 H -0.027088 0.404162 0.516457 -0.018664 -0.018558 40 H -0.036273 0.409244 -0.018664 0.538621 -0.031404 41 H -0.035927 0.409746 -0.018558 -0.031404 0.537018 Mulliken charges: 1 1 C -0.181434 2 C -0.041409 3 C 0.125075 4 C -0.166056 5 C -0.148193 6 C -0.174394 7 C 0.238950 8 O -0.375166 9 C 0.003594 10 C -0.174948 11 C 0.039531 12 C 0.065761 13 O -0.390937 14 H 0.147604 15 H 0.107355 16 H 0.148434 17 H 0.112578 18 H 0.104612 19 H 0.094955 20 H 0.081588 21 H 0.145576 22 H 0.101249 23 H 0.173862 24 C -0.004452 25 C -0.039400 26 C -0.139172 27 C -0.186846 28 H 0.123508 29 C -0.148206 30 H 0.161766 31 C 0.313751 32 H 0.152901 33 H 0.154853 34 H 0.231500 35 Cl -0.821405 36 H 0.120174 37 O -0.228112 38 C -0.154209 39 H 0.142743 40 H 0.140673 41 H 0.141745 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033830 2 C -0.041409 3 C 0.125075 4 C -0.058701 5 C 0.000241 6 C -0.028817 7 C 0.359124 8 O -0.375166 9 C 0.199798 10 C 0.042243 11 C 0.121119 12 C 0.239623 13 O -0.159437 24 C -0.004452 25 C 0.084108 26 C 0.022594 27 C -0.033946 29 C 0.006646 31 C 0.313751 35 Cl -0.821405 37 O -0.228112 38 C 0.270952 Electronic spatial extent (au): = 8873.9475 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.7992 Y= 17.1580 Z= 2.4480 Tot= 19.4375 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.0671 YY= -181.8690 ZZ= -136.9124 XY= -13.5962 XZ= 15.2925 YZ= -7.0326 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 48.2158 YY= -46.5862 ZZ= -1.6296 XY= -13.5962 XZ= 15.2925 YZ= -7.0326 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -369.8794 YYY= 442.0665 ZZZ= 20.3936 XYY= 33.7028 XXY= 94.9115 XXZ= -0.8437 XZZ= -31.0359 YZZ= 63.7011 YYZ= 33.6976 XYZ= 18.3230 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5951.6286 YYYY= -4156.2600 ZZZZ= -568.1495 XXXY= -170.5785 XXXZ= 422.4262 YYYX= -148.8976 YYYZ= 24.8428 ZZZX= -30.8779 ZZZY= 90.6818 XXYY= -1855.2900 XXZZ= -1426.4558 YYZZ= -655.2560 XXYZ= -10.7488 YYXZ= 28.2875 ZZXY= -4.5013 N-N= 1.898111240642D+03 E-N=-7.041601812813D+03 KE= 1.378347553313D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 599.455 31.232 368.598 29.447 -36.892 280.684 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53860 LenP2D= 109216. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000951 0.000002716 -0.000014025 2 6 0.000004468 -0.000004066 -0.000001130 3 6 0.000007685 -0.000001936 0.000006717 4 6 0.000014365 0.000008845 0.000006532 5 6 0.000010640 0.000012850 -0.000004333 6 6 0.000005972 0.000009183 -0.000012362 7 6 -0.000003802 -0.000002021 -0.000004837 8 8 -0.000027343 0.000028807 0.000027576 9 6 0.000023526 -0.000000911 -0.000010360 10 6 0.000001530 -0.000012455 0.000002300 11 6 -0.000002971 -0.000003870 0.000003939 12 6 -0.000007286 -0.000004246 0.000001020 13 8 -0.000013832 -0.000048832 0.000025747 14 1 -0.000003447 0.000001619 -0.000019181 15 1 0.000018907 0.000007995 0.000012213 16 1 0.000016593 0.000016868 -0.000002828 17 1 0.000005789 -0.000010705 0.000007505 18 1 -0.000001045 -0.000013639 0.000000721 19 1 -0.000014331 -0.000039938 -0.000019441 20 1 -0.000000633 -0.000002104 0.000009123 21 1 0.000004633 0.000014831 -0.000020900 22 1 0.000028080 -0.000033573 0.000035145 23 1 -0.000008852 -0.000007886 -0.000002793 24 6 -0.000007367 -0.000004843 -0.000005239 25 6 -0.000000822 0.000005308 0.000008264 26 6 -0.000001331 0.000000722 -0.000000411 27 6 -0.000014416 -0.000001265 -0.000013239 28 1 -0.000014492 0.000000479 -0.000013662 29 6 -0.000005306 0.000003667 -0.000001620 30 1 -0.000002227 0.000001293 0.000006802 31 6 -0.000005871 0.000001355 -0.000009955 32 1 -0.000009276 -0.000003969 -0.000024706 33 1 0.000000815 0.000007561 0.000003428 34 1 0.000022502 0.000026707 0.000019221 35 17 0.000014447 -0.000014458 0.000038574 36 1 -0.000009783 -0.000006145 0.000000637 37 8 -0.000008391 0.000009479 -0.000016228 38 6 -0.000002928 0.000016205 -0.000006653 39 1 -0.000005582 0.000015951 -0.000008578 40 1 -0.000001835 0.000004227 -0.000001081 41 1 -0.000005831 0.000020192 -0.000001903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048832 RMS 0.000013720 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 40 Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09991 NET REACTION COORDINATE UP TO THIS POINT = 8.39242 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.049411 -0.127406 0.219862 2 6 0 2.826247 -0.292012 -0.419647 3 6 0 2.235044 -1.562766 -0.435720 4 6 0 2.853247 -2.641067 0.194741 5 6 0 4.073388 -2.452795 0.831896 6 6 0 4.676702 -1.199310 0.845967 7 6 0 2.104126 0.840622 -1.102933 8 8 0 2.896332 2.017377 -1.189707 9 6 0 2.529441 2.965435 -0.175238 10 6 0 1.417284 2.315686 0.646027 11 6 0 0.804377 1.329087 -0.376816 12 6 0 0.000609 0.309030 0.294625 13 8 0 1.038052 -1.661322 -1.064067 14 1 0 4.512125 0.848869 0.217194 15 1 0 2.369677 -3.607582 0.181840 16 1 0 4.553434 -3.291629 1.317970 17 1 0 0.685724 3.031676 1.010818 18 1 0 1.823475 1.768266 1.495448 19 1 0 3.402355 3.202378 0.433791 20 1 0 0.224520 1.888742 -1.106011 21 1 0 5.627877 -1.056772 1.339659 22 1 0 2.184766 3.876298 -0.667240 23 1 0 0.535465 -0.321839 0.992710 24 6 0 -1.367817 0.137976 0.238174 25 6 0 -1.961406 -0.889732 1.035349 26 6 0 -2.223967 0.927303 -0.583702 27 6 0 -3.305351 -1.102641 1.020491 28 1 0 -1.319860 -1.513877 1.639161 29 6 0 -3.572753 0.718580 -0.605139 30 1 0 -1.806256 1.707622 -1.200865 31 6 0 -4.131620 -0.300942 0.201985 32 1 0 -3.764943 -1.879227 1.613369 33 1 0 -4.202552 1.327537 -1.232625 34 1 0 0.545516 -2.492758 -0.800118 35 17 0 -0.582570 -3.998482 -0.197557 36 1 0 1.837755 0.541242 -2.116446 37 8 0 -5.421291 -0.574865 0.249155 38 6 0 -6.355998 0.176469 -0.548466 39 1 0 -7.327804 -0.246325 -0.322026 40 1 0 -6.330643 1.228018 -0.269409 41 1 0 -6.132119 0.055135 -1.606499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390035 0.000000 3 C 2.404574 1.401640 0.000000 4 C 2.783870 2.428221 1.393697 0.000000 5 C 2.404703 2.791184 2.403854 1.389301 0.000000 6 C 1.390856 2.418502 2.781459 2.414072 1.391190 7 C 2.543815 1.507050 2.497717 3.790422 4.297460 8 O 2.813640 2.435403 3.717960 4.860006 5.045274 9 C 3.468729 3.280060 4.545232 5.628020 5.723226 10 C 3.616408 3.149751 4.108686 5.180256 5.461488 11 C 3.606610 2.591863 3.226933 4.504073 5.142962 12 C 4.072942 2.975847 3.004950 4.104948 4.950139 13 O 3.615198 2.342633 1.355479 2.416492 3.665293 14 H 1.080381 2.132923 3.380441 3.864199 3.386936 15 H 3.864528 3.400477 2.140275 1.080813 2.158411 16 H 3.387062 3.873007 3.382208 2.139044 1.081829 17 H 4.681858 4.204161 5.059819 6.127328 6.448854 18 H 3.189903 2.986283 3.872283 4.711102 4.829055 19 H 3.398810 3.642941 4.982496 5.874054 5.708744 20 H 4.522453 3.463491 4.050235 5.396419 6.117043 21 H 2.146910 3.395459 3.862553 3.394024 2.150148 22 H 4.504830 4.224644 5.444222 6.608020 6.772867 23 H 3.603181 2.691342 2.543400 3.374564 4.133248 24 C 5.423755 4.267059 4.040701 5.053944 6.055685 25 C 6.113598 5.039435 4.497467 5.191790 6.237251 26 C 6.411972 5.197913 5.109317 6.254385 7.285991 27 C 7.462212 6.350402 5.747020 6.401323 7.503617 28 H 5.724140 4.787676 4.116414 4.557601 5.533568 29 C 7.713215 6.480964 6.242094 7.295239 8.401557 30 H 6.298780 5.105774 5.254806 6.524552 7.484077 31 C 8.182891 6.985586 6.521754 7.366451 8.505846 32 H 8.128645 7.077866 6.348130 6.811266 7.898046 33 H 8.504203 7.258642 7.101517 8.220188 9.329756 34 H 4.348854 3.192143 1.962696 2.517413 3.887281 35 Cl 6.051009 5.040563 3.732075 3.715012 5.012671 36 H 3.285855 2.133204 2.722045 4.062008 4.759731 37 O 9.481312 8.279444 7.750127 8.528783 9.696141 38 C 10.438161 9.195090 8.766051 9.659247 10.843917 39 H 11.390733 10.154623 9.653704 10.471659 11.669929 40 H 10.479603 9.283410 9.010390 9.976427 11.090768 41 H 10.345649 9.043309 8.602193 9.552527 10.788320 6 7 8 9 10 6 C 0.000000 7 C 3.818073 0.000000 8 O 4.202471 1.421222 0.000000 9 C 4.795695 2.357189 1.436166 0.000000 10 C 4.797810 2.388813 2.376235 1.527594 0.000000 11 C 4.783606 1.566905 2.347512 2.386234 1.547657 12 C 4.944180 2.580803 3.675174 3.697600 2.481354 13 O 4.135391 2.719881 4.123327 4.941776 4.345669 14 H 2.148832 2.746136 2.440403 2.926584 3.451592 15 H 3.400471 4.637637 5.813663 6.584648 6.017278 16 H 2.148437 5.379162 6.100818 6.743669 6.459793 17 H 5.818619 3.358650 3.279924 2.193264 1.086689 18 H 4.167642 2.773243 2.902265 2.173199 1.089117 19 H 4.600947 3.102387 2.072687 1.090430 2.184439 20 H 5.759185 2.152088 2.676216 2.708923 2.162084 21 H 1.081103 4.688622 4.827983 5.298431 5.439089 22 H 5.853319 3.067843 2.057884 1.091118 2.179268 23 H 4.235721 2.864216 3.975999 4.018235 2.802558 24 C 6.220446 3.787700 4.873804 4.832603 3.558870 25 C 6.648021 4.908659 6.082745 6.041154 4.673524 26 C 7.361091 4.359989 5.270007 5.188035 4.086386 27 C 7.984545 6.127613 7.285627 7.212753 5.841957 28 H 6.056968 4.978597 6.184540 6.178462 4.810803 29 C 8.592875 5.699969 6.624021 6.516896 5.386709 30 H 7.393816 4.006541 4.712793 4.629501 3.764568 31 C 8.877405 6.472288 7.530175 7.428409 6.150956 32 H 8.503679 7.015829 8.210563 8.141814 6.737101 33 H 9.462909 6.326776 7.132453 7.008602 6.007356 34 H 4.631339 3.692206 5.100925 5.841088 5.096318 35 Cl 6.048491 5.608474 7.019807 7.627664 6.676809 36 H 4.457020 1.089858 2.039217 3.181734 3.310092 37 O 10.134870 7.775838 8.830227 8.713666 7.434979 38 C 11.205252 8.504248 9.455462 9.320335 8.150275 39 H 12.098783 9.526415 10.507625 10.368328 9.163929 40 H 11.326854 8.484702 9.306294 9.029317 7.877272 41 H 11.154318 8.288926 9.248624 9.248836 8.196185 11 12 13 14 15 11 C 0.000000 12 C 1.461983 0.000000 13 O 3.077250 2.608567 0.000000 14 H 3.785611 4.544358 4.473463 0.000000 15 H 5.208931 4.578761 2.667102 4.944824 0.000000 16 H 6.186982 5.894082 4.548616 4.284523 2.481816 17 H 2.199640 2.897433 5.143299 4.476140 6.899468 18 H 2.176422 2.625678 4.350872 3.115777 5.560903 19 H 3.303905 4.467964 5.611514 2.611036 6.892420 20 H 1.086818 2.123066 3.642328 4.606057 6.039026 21 H 5.648430 5.884187 5.216308 2.477155 4.296864 22 H 2.911718 4.291984 5.669010 3.919713 7.534162 23 H 2.161821 1.082307 2.505422 4.217322 3.849409 24 C 2.552526 1.380231 3.274372 5.922797 5.291620 25 C 3.816665 2.415617 3.741611 6.752682 5.183963 26 C 3.061879 2.470315 4.191956 6.783990 6.500215 27 C 4.975503 3.667297 4.850016 8.097320 6.259713 28 H 4.081543 2.621909 3.590116 6.451093 4.485540 29 C 4.425395 3.707590 5.209037 8.127635 7.392394 30 H 2.763649 2.730808 4.411189 6.532250 6.899397 31 C 5.230304 4.178034 5.493545 8.719898 7.293911 32 H 5.927293 4.550488 5.503173 8.826192 6.532232 33 H 5.079543 4.586547 6.035364 8.847411 8.339682 34 H 3.853920 3.057025 1.001771 5.285393 2.352582 35 Cl 5.508063 4.374586 2.973142 7.044483 3.002084 36 H 2.171378 3.040114 2.568719 3.562691 4.772610 37 O 6.540323 5.493664 6.680424 10.034978 8.360688 38 C 7.254583 6.413644 7.636445 10.915789 9.538857 39 H 8.283556 7.375250 8.517065 11.902694 10.275849 40 H 7.136544 6.422416 7.954712 10.860302 9.964046 41 H 7.158914 6.425658 7.392686 10.828471 9.428371 16 17 18 19 20 16 H 0.000000 17 H 7.418741 0.000000 18 H 5.752105 1.767922 0.000000 19 H 6.654238 2.782477 2.382574 0.000000 20 H 7.172965 2.449484 3.055939 3.767660 0.000000 21 H 2.479815 6.422493 4.741159 4.890185 6.622207 22 H 7.805820 2.403412 3.041637 1.774531 2.825856 23 H 5.006948 3.356929 2.506043 4.577287 3.063982 24 C 6.927436 3.631462 3.797753 5.673039 2.721682 25 C 6.949254 4.731316 4.647792 6.773269 4.133233 26 C 8.206638 3.929019 4.627296 6.153597 2.681840 27 C 8.163373 5.746421 5.896825 7.991916 5.092188 28 H 6.144847 5.007918 4.546830 6.781983 4.636691 29 C 9.263640 5.108460 5.885030 7.476681 4.004926 30 H 8.472467 3.585336 4.522027 5.660038 2.041043 31 C 9.253097 5.913321 6.435668 8.311905 5.047924 32 H 8.442603 6.654959 6.674468 8.864777 6.124413 33 H 10.222990 5.642019 6.629451 8.007907 4.464297 34 H 4.603032 5.815370 5.005909 6.489887 4.403879 35 Cl 5.401389 7.245127 6.473848 8.254127 6.011331 36 H 5.819023 4.160435 3.814652 4.004163 2.332222 37 O 10.393186 7.133226 7.715578 9.599916 6.307220 38 C 11.598577 7.756896 8.579929 10.263840 6.822460 39 H 12.374461 8.760046 9.545035 11.296067 7.887379 40 H 11.891599 7.356737 8.360396 9.956095 6.641282 41 H 11.573002 7.886262 8.709096 10.245687 6.634716 21 22 23 24 25 21 H 0.000000 22 H 6.341754 0.000000 23 H 5.156856 4.806244 0.000000 24 C 7.181951 5.235998 2.098389 0.000000 25 C 7.597218 6.542522 2.560993 1.429692 0.000000 26 C 8.323900 5.304760 3.414658 1.425310 2.447831 27 C 8.939045 7.601293 3.919476 2.430059 1.360786 28 H 6.969196 6.830511 2.298061 2.166491 1.079689 29 C 9.570042 6.566891 4.529133 2.431053 2.806119 30 H 8.328414 4.573420 3.796596 2.174132 3.430885 31 C 9.854611 7.622442 4.733642 2.798672 2.398124 32 H 9.432731 8.586401 4.615646 3.421473 2.136809 33 H 10.437380 6.900266 5.488293 3.407936 3.883648 34 H 5.698342 6.577969 2.815532 3.414623 3.496182 35 Cl 7.041757 8.360079 4.022989 4.232819 3.617399 36 H 5.372461 3.652836 3.479615 3.997819 5.139565 37 O 11.113305 8.860290 6.008314 4.115691 3.562029 38 C 12.194226 9.308464 7.079251 5.049974 4.791419 39 H 13.086928 10.373244 7.972781 5.998580 5.572671 40 H 12.280699 8.926581 7.151115 5.106415 5.027672 41 H 12.174304 9.200764 7.166217 5.109623 5.026627 26 27 28 29 30 26 C 0.000000 27 C 2.804193 0.000000 28 H 3.423140 2.119916 0.000000 29 C 1.365008 2.455814 3.885392 0.000000 30 H 1.079014 3.883205 4.322081 2.110356 0.000000 31 C 2.401048 1.412584 3.382703 1.415348 3.377815 32 H 3.883083 1.079729 2.472363 3.421595 4.962041 33 H 2.120398 3.433259 4.962933 1.077597 2.426459 34 H 4.406096 4.480649 3.223029 5.225977 4.830592 35 Cl 5.206404 4.157291 3.176538 5.599820 5.921457 36 H 4.358433 6.244539 5.319646 5.620417 3.934152 37 O 3.629468 2.313160 4.431208 2.412450 4.514508 38 C 4.199842 3.661174 5.745056 2.836115 4.844605 39 H 5.243570 4.326171 6.445800 3.887365 5.922648 40 H 4.129649 4.030906 6.022340 2.824571 4.644104 41 H 4.132849 4.028912 6.012815 2.827231 4.648477 31 32 33 34 35 31 C 0.000000 32 H 2.148822 0.000000 33 H 2.171424 4.309816 0.000000 34 H 5.261546 4.978092 6.109489 0.000000 35 Cl 5.140738 4.230626 6.522431 1.975566 0.000000 36 H 6.458935 7.152651 6.155055 3.550741 5.490829 37 O 1.319284 2.511161 2.701875 6.354689 5.944235 38 C 2.395612 3.951326 2.535816 7.403985 7.133430 39 H 3.239315 4.371052 3.615720 8.201475 7.719608 40 H 2.719491 4.447768 2.338046 7.836286 7.769286 41 H 2.720184 4.439912 2.341371 7.192552 7.015298 36 37 38 39 40 36 H 0.000000 37 O 7.715927 0.000000 38 C 8.350402 1.440270 0.000000 39 H 9.372709 2.017171 1.083714 0.000000 40 H 8.402734 2.084758 1.088242 1.780670 0.000000 41 H 8.000952 2.084617 1.088245 1.780565 1.789658 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3923859 0.1566547 0.1195933 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1897.9614213012 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1897.8696427286 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53857 LenP2D= 109217. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.88D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000022 -0.000778 0.000729 Rot= 1.000000 0.000832 0.000068 -0.000066 Ang= 0.10 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26089803. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 2935. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2917 669. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2935 2886. Error on total polarization charges = 0.01960 SCF Done: E(RB3LYP) = -1383.68789139 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.53836928D+02 **** Warning!!: The smallest alpha delta epsilon is 0.95884279D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53857 LenP2D= 109217. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 39 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 42 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 120 vectors produced by pass 0 Test12= 7.35D-14 1.00D-09 XBig12= 1.37D-01 1.65D-01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 7.35D-14 1.00D-09 XBig12= 3.10D-02 4.24D-02. 120 vectors produced by pass 2 Test12= 7.35D-14 1.00D-09 XBig12= 4.14D-04 2.00D-03. 120 vectors produced by pass 3 Test12= 7.35D-14 1.00D-09 XBig12= 2.55D-06 1.47D-04. 120 vectors produced by pass 4 Test12= 7.35D-14 1.00D-09 XBig12= 7.74D-09 8.47D-06. 119 vectors produced by pass 5 Test12= 7.35D-14 1.00D-09 XBig12= 2.48D-11 3.63D-07. 45 vectors produced by pass 6 Test12= 7.35D-14 1.00D-09 XBig12= 5.71D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 764 with 126 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41725 -19.20872 -19.14844 -19.14225 -10.29519 Alpha occ. eigenvalues -- -10.25623 -10.24775 -10.24223 -10.23739 -10.22782 Alpha occ. eigenvalues -- -10.22670 -10.22127 -10.22081 -10.21331 -10.21120 Alpha occ. eigenvalues -- -10.20490 -10.19506 -10.18278 -10.17887 -10.17864 Alpha occ. eigenvalues -- -10.17335 -10.17185 -9.35003 -7.10634 -7.10564 Alpha occ. eigenvalues -- -7.10560 -1.12134 -1.05822 -1.05345 -0.90579 Alpha occ. eigenvalues -- -0.86234 -0.85129 -0.80372 -0.79757 -0.78548 Alpha occ. eigenvalues -- -0.75512 -0.74468 -0.73145 -0.70928 -0.69072 Alpha occ. eigenvalues -- -0.65794 -0.63782 -0.62909 -0.61299 -0.60572 Alpha occ. eigenvalues -- -0.57860 -0.57133 -0.54700 -0.54546 -0.52834 Alpha occ. eigenvalues -- -0.51521 -0.50459 -0.49804 -0.48589 -0.48043 Alpha occ. eigenvalues -- -0.47722 -0.46724 -0.45214 -0.44682 -0.44329 Alpha occ. eigenvalues -- -0.43325 -0.43182 -0.42809 -0.42049 -0.41537 Alpha occ. eigenvalues -- -0.40239 -0.39561 -0.38842 -0.37722 -0.37325 Alpha occ. eigenvalues -- -0.36887 -0.36182 -0.35772 -0.34692 -0.34224 Alpha occ. eigenvalues -- -0.34059 -0.30255 -0.28424 -0.27537 -0.25969 Alpha occ. eigenvalues -- -0.25578 -0.25015 -0.24914 -0.23181 Alpha virt. eigenvalues -- -0.13592 -0.04339 -0.01955 -0.00727 -0.00406 Alpha virt. eigenvalues -- 0.03314 0.04155 0.04617 0.05024 0.05577 Alpha virt. eigenvalues -- 0.06599 0.07383 0.07642 0.08383 0.08494 Alpha virt. eigenvalues -- 0.09263 0.09607 0.09879 0.10503 0.11006 Alpha virt. eigenvalues -- 0.11249 0.11554 0.12174 0.12455 0.13037 Alpha virt. eigenvalues -- 0.13324 0.14269 0.14322 0.15121 0.16020 Alpha virt. eigenvalues -- 0.16713 0.16985 0.17354 0.17856 0.18466 Alpha virt. eigenvalues -- 0.18780 0.19598 0.19922 0.20205 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1.38385 1.38853 1.39236 1.39579 Alpha virt. eigenvalues -- 1.39953 1.40358 1.41605 1.42220 1.42961 Alpha virt. eigenvalues -- 1.43719 1.44034 1.44444 1.44993 1.45309 Alpha virt. eigenvalues -- 1.45787 1.47195 1.47507 1.48130 1.49280 Alpha virt. eigenvalues -- 1.49449 1.50305 1.50660 1.51363 1.52164 Alpha virt. eigenvalues -- 1.52543 1.52587 1.53237 1.54312 1.55231 Alpha virt. eigenvalues -- 1.55568 1.56467 1.56874 1.57544 1.58592 Alpha virt. eigenvalues -- 1.59082 1.59890 1.60116 1.61654 1.62616 Alpha virt. eigenvalues -- 1.63313 1.63577 1.64260 1.65248 1.65490 Alpha virt. eigenvalues -- 1.66437 1.67214 1.67547 1.67955 1.69653 Alpha virt. eigenvalues -- 1.70569 1.72143 1.72717 1.73131 1.74258 Alpha virt. eigenvalues -- 1.74974 1.76301 1.77532 1.78249 1.79250 Alpha virt. eigenvalues -- 1.79756 1.81142 1.81417 1.82780 1.83415 Alpha virt. eigenvalues -- 1.83994 1.84387 1.85314 1.86079 1.86709 Alpha virt. eigenvalues -- 1.87384 1.87785 1.88677 1.89960 1.90069 Alpha virt. eigenvalues -- 1.91005 1.91561 1.93505 1.93619 1.94412 Alpha virt. eigenvalues -- 1.95234 1.96872 1.97654 1.98590 1.99454 Alpha virt. eigenvalues -- 2.00207 2.00335 2.01357 2.03045 2.03715 Alpha virt. eigenvalues -- 2.04086 2.05235 2.06350 2.07440 2.08922 Alpha virt. eigenvalues -- 2.10123 2.10814 2.11228 2.11916 2.13331 Alpha virt. eigenvalues -- 2.14298 2.15133 2.15990 2.16537 2.16942 Alpha virt. eigenvalues -- 2.17358 2.18186 2.18469 2.19394 2.20285 Alpha virt. eigenvalues -- 2.21625 2.22291 2.22605 2.23626 2.24159 Alpha virt. eigenvalues -- 2.25156 2.26310 2.26929 2.28129 2.28787 Alpha virt. eigenvalues -- 2.29078 2.30904 2.32132 2.32477 2.33190 Alpha virt. eigenvalues -- 2.33921 2.34998 2.35664 2.37178 2.37346 Alpha virt. eigenvalues -- 2.37964 2.38591 2.40497 2.42456 2.42921 Alpha virt. eigenvalues -- 2.43575 2.45568 2.46844 2.47969 2.49024 Alpha virt. eigenvalues -- 2.50001 2.50610 2.52644 2.53701 2.54378 Alpha virt. eigenvalues -- 2.55189 2.56246 2.58335 2.58601 2.60487 Alpha virt. eigenvalues -- 2.61835 2.62590 2.62931 2.63606 2.63853 Alpha virt. eigenvalues -- 2.66196 2.66242 2.67281 2.67643 2.68307 Alpha virt. eigenvalues -- 2.69482 2.70450 2.70503 2.71482 2.72087 Alpha virt. eigenvalues -- 2.72310 2.73378 2.73638 2.74230 2.75663 Alpha virt. eigenvalues -- 2.76024 2.76464 2.76617 2.76880 2.77908 Alpha virt. eigenvalues -- 2.78710 2.78801 2.79843 2.80129 2.80997 Alpha virt. eigenvalues -- 2.82151 2.82822 2.83584 2.84012 2.84509 Alpha virt. eigenvalues -- 2.85260 2.85412 2.86295 2.86654 2.87273 Alpha virt. eigenvalues -- 2.87894 2.88605 2.89178 2.89479 2.90929 Alpha virt. eigenvalues -- 2.91644 2.92080 2.92892 2.93257 2.93467 Alpha virt. eigenvalues -- 2.95210 2.95592 2.95737 2.96311 2.97342 Alpha virt. eigenvalues -- 2.97944 2.98130 2.98684 2.99325 3.00087 Alpha virt. eigenvalues -- 3.00991 3.01224 3.01563 3.02402 3.02971 Alpha virt. eigenvalues -- 3.03079 3.03529 3.04359 3.04701 3.05300 Alpha virt. eigenvalues -- 3.05882 3.06095 3.06911 3.07152 3.07434 Alpha virt. eigenvalues -- 3.08888 3.09740 3.10138 3.10331 3.11121 Alpha virt. eigenvalues -- 3.12194 3.12723 3.13265 3.13481 3.13803 Alpha virt. eigenvalues -- 3.15163 3.15463 3.15988 3.16324 3.16676 Alpha virt. eigenvalues -- 3.17574 3.17784 3.19057 3.19481 3.20165 Alpha virt. eigenvalues -- 3.20715 3.21288 3.22231 3.22833 3.23406 Alpha virt. eigenvalues -- 3.24068 3.24803 3.24941 3.25673 3.26532 Alpha virt. eigenvalues -- 3.26816 3.27382 3.27635 3.28256 3.28406 Alpha virt. eigenvalues -- 3.28997 3.29594 3.30842 3.31124 3.31519 Alpha virt. eigenvalues -- 3.32517 3.33956 3.34396 3.35200 3.35354 Alpha virt. eigenvalues -- 3.35704 3.36934 3.37434 3.37934 3.38203 Alpha virt. eigenvalues -- 3.38557 3.38872 3.40162 3.41121 3.41590 Alpha virt. eigenvalues -- 3.42286 3.42909 3.43603 3.44584 3.44875 Alpha virt. eigenvalues -- 3.45006 3.45657 3.45983 3.46217 3.47481 Alpha virt. eigenvalues -- 3.48346 3.48771 3.49460 3.50072 3.50915 Alpha virt. eigenvalues -- 3.51164 3.51286 3.52381 3.52428 3.52978 Alpha virt. eigenvalues -- 3.53817 3.54655 3.55168 3.56155 3.56427 Alpha virt. eigenvalues -- 3.57470 3.58707 3.59380 3.59541 3.60219 Alpha virt. eigenvalues -- 3.61516 3.62047 3.63533 3.63667 3.64149 Alpha virt. eigenvalues -- 3.64753 3.66638 3.67288 3.67532 3.67751 Alpha virt. eigenvalues -- 3.68698 3.69298 3.70708 3.71246 3.72141 Alpha virt. eigenvalues -- 3.72395 3.73050 3.73639 3.74315 3.75368 Alpha virt. eigenvalues -- 3.76356 3.76945 3.77315 3.77735 3.78259 Alpha virt. eigenvalues -- 3.79707 3.79792 3.80175 3.81080 3.81323 Alpha virt. eigenvalues -- 3.82167 3.82467 3.83121 3.84171 3.84881 Alpha virt. eigenvalues -- 3.85329 3.86107 3.86278 3.86597 3.86884 Alpha virt. eigenvalues -- 3.88092 3.88651 3.88901 3.90128 3.90486 Alpha virt. eigenvalues -- 3.91163 3.91711 3.91979 3.92898 3.94400 Alpha virt. eigenvalues -- 3.94976 3.95991 3.96986 3.97589 3.97978 Alpha virt. eigenvalues -- 3.98438 3.98860 3.99530 4.00868 4.01607 Alpha virt. eigenvalues -- 4.02445 4.03076 4.04562 4.05197 4.05868 Alpha virt. eigenvalues -- 4.06326 4.07949 4.08350 4.09097 4.09306 Alpha virt. eigenvalues -- 4.09488 4.10405 4.10967 4.11795 4.12183 Alpha virt. eigenvalues -- 4.13069 4.13567 4.14229 4.15204 4.15738 Alpha virt. eigenvalues -- 4.16250 4.18489 4.18847 4.18950 4.19690 Alpha virt. eigenvalues -- 4.20524 4.20910 4.21184 4.22032 4.22660 Alpha virt. eigenvalues -- 4.22997 4.23688 4.24365 4.24478 4.25452 Alpha virt. eigenvalues -- 4.25978 4.26880 4.27917 4.28392 4.28816 Alpha virt. eigenvalues -- 4.29065 4.29863 4.30190 4.31569 4.32846 Alpha virt. eigenvalues -- 4.33842 4.34200 4.35177 4.35995 4.37161 Alpha virt. eigenvalues -- 4.37580 4.38530 4.38630 4.40261 4.42483 Alpha virt. eigenvalues -- 4.43789 4.43988 4.45533 4.45583 4.47245 Alpha virt. eigenvalues -- 4.47829 4.48392 4.48947 4.50356 4.51749 Alpha virt. eigenvalues -- 4.52309 4.52867 4.53127 4.54145 4.55029 Alpha virt. eigenvalues -- 4.56717 4.58579 4.59692 4.60231 4.60907 Alpha virt. eigenvalues -- 4.61088 4.63589 4.65151 4.65846 4.67155 Alpha virt. eigenvalues -- 4.67892 4.68660 4.69289 4.69745 4.70457 Alpha virt. eigenvalues -- 4.70906 4.71253 4.72578 4.72892 4.74071 Alpha virt. eigenvalues -- 4.74502 4.75436 4.76789 4.77529 4.79982 Alpha virt. eigenvalues -- 4.81216 4.81566 4.82942 4.83394 4.84344 Alpha virt. eigenvalues -- 4.87265 4.88555 4.89779 4.90708 4.90823 Alpha virt. eigenvalues -- 4.92071 4.93569 4.94233 4.95844 4.96237 Alpha virt. eigenvalues -- 4.96309 4.97074 4.99522 5.00140 5.00374 Alpha virt. eigenvalues -- 5.02156 5.02490 5.04421 5.04691 5.06629 Alpha virt. eigenvalues -- 5.08385 5.08986 5.11000 5.12195 5.13700 Alpha virt. eigenvalues -- 5.14245 5.14715 5.16140 5.17574 5.18252 Alpha virt. eigenvalues -- 5.18579 5.18959 5.21326 5.23345 5.24721 Alpha virt. eigenvalues -- 5.25099 5.26006 5.26724 5.28135 5.29523 Alpha virt. eigenvalues -- 5.30372 5.30762 5.31719 5.32321 5.34577 Alpha virt. eigenvalues -- 5.35481 5.36452 5.37217 5.39385 5.40289 Alpha virt. eigenvalues -- 5.42153 5.42693 5.43509 5.45441 5.48311 Alpha virt. eigenvalues -- 5.50566 5.51928 5.52428 5.54111 5.54780 Alpha virt. eigenvalues -- 5.54807 5.55479 5.57104 5.58890 5.60276 Alpha virt. eigenvalues -- 5.62437 5.64100 5.64782 5.65869 5.68566 Alpha virt. eigenvalues -- 5.69619 5.71483 5.73192 5.75015 5.76660 Alpha virt. eigenvalues -- 5.79737 5.81355 5.84483 5.87694 5.89338 Alpha virt. eigenvalues -- 5.92811 5.95571 5.99892 6.01468 6.05882 Alpha virt. eigenvalues -- 6.07485 6.09529 6.09761 6.18853 6.20748 Alpha virt. eigenvalues -- 6.25462 6.31585 6.33793 6.42281 6.43373 Alpha virt. eigenvalues -- 6.49557 6.58376 6.66417 6.68610 6.78652 Alpha virt. eigenvalues -- 6.81077 6.84264 6.85666 6.90569 6.90801 Alpha virt. eigenvalues -- 6.92045 6.92819 7.15405 7.16701 7.26051 Alpha virt. eigenvalues -- 7.28400 7.41076 7.47029 7.47979 7.57434 Alpha virt. eigenvalues -- 8.13172 8.13829 8.17039 8.20088 8.27489 Alpha virt. eigenvalues -- 10.78574 10.82433 10.96509 22.67641 22.79751 Alpha virt. eigenvalues -- 23.02456 23.06261 23.11758 23.14212 23.14689 Alpha virt. eigenvalues -- 23.20071 23.22207 23.25833 23.27807 23.32932 Alpha virt. eigenvalues -- 23.35762 23.40968 23.47658 23.55496 24.02415 Alpha virt. eigenvalues -- 24.05893 24.81453 44.23802 44.31235 44.41685 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.352412 0.004291 0.269947 -0.283910 0.151129 0.292837 2 C 0.004291 6.444002 -0.461719 0.349478 -0.301953 0.159437 3 C 0.269947 -0.461719 5.944580 -0.034750 0.315996 -0.291926 4 C -0.283910 0.349478 -0.034750 5.507354 0.112148 0.177060 5 C 0.151129 -0.301953 0.315996 0.112148 5.273253 0.273226 6 C 0.292837 0.159437 -0.291926 0.177060 0.273226 5.168095 7 C -0.056576 0.265791 -0.095720 0.012732 -0.006659 0.009110 8 O 0.034275 -0.122961 0.008176 -0.000657 0.000530 0.001185 9 C -0.015447 0.039191 0.003348 0.000233 -0.000230 -0.000870 10 C 0.009992 -0.050920 0.001981 -0.001155 0.000657 -0.000336 11 C 0.040723 -0.077150 -0.027478 -0.001960 -0.000512 0.002209 12 C -0.012203 0.024071 -0.028400 0.001225 0.000555 -0.001251 13 O 0.004565 -0.168586 0.381471 -0.079795 0.012327 -0.001953 14 H 0.439645 -0.067383 0.016458 -0.007398 0.013451 -0.034907 15 H -0.014215 0.046823 -0.114370 0.454831 -0.080247 0.025578 16 H 0.009978 -0.004804 0.012360 -0.038143 0.427929 -0.038298 17 H -0.000231 0.000609 -0.000027 -0.000015 0.000004 -0.000013 18 H 0.000491 0.001789 0.002505 0.000019 -0.000110 0.000723 19 H -0.003725 0.012927 -0.000614 0.000088 -0.000105 -0.000572 20 H -0.001262 0.011969 -0.000439 0.000122 -0.000014 0.000036 21 H -0.043988 0.012254 -0.004966 0.012249 -0.039924 0.433921 22 H 0.000886 -0.002460 0.000354 -0.000017 0.000006 0.000031 23 H -0.003043 0.016896 -0.012525 0.007046 -0.001486 0.001286 24 C 0.001865 -0.035854 0.026318 -0.002246 0.000859 -0.000644 25 C -0.000176 0.000519 -0.001326 0.000056 -0.000046 0.000054 26 C -0.000051 0.000522 0.000849 0.000350 -0.000037 0.000013 27 C 0.000044 -0.000778 0.000295 -0.000337 0.000069 -0.000018 28 H -0.000061 -0.000749 0.000637 0.001605 -0.000176 0.000029 29 C 0.000015 -0.000174 -0.000009 -0.000053 0.000004 -0.000002 30 H 0.000013 -0.000187 0.000088 0.000012 -0.000001 0.000001 31 C -0.000004 0.000071 0.000036 0.000038 -0.000004 0.000001 32 H 0.000000 -0.000004 -0.000001 -0.000004 0.000001 -0.000000 33 H 0.000000 0.000000 -0.000001 -0.000000 0.000000 -0.000000 34 H 0.001373 0.008684 -0.028062 -0.015293 0.004768 -0.001009 35 Cl -0.000569 0.001092 -0.007202 -0.005907 -0.006566 0.000701 36 H 0.002147 -0.063456 0.000140 0.000714 -0.000453 0.000438 37 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 40 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.056576 0.034275 -0.015447 0.009992 0.040723 -0.012203 2 C 0.265791 -0.122961 0.039191 -0.050920 -0.077150 0.024071 3 C -0.095720 0.008176 0.003348 0.001981 -0.027478 -0.028400 4 C 0.012732 -0.000657 0.000233 -0.001155 -0.001960 0.001225 5 C -0.006659 0.000530 -0.000230 0.000657 -0.000512 0.000555 6 C 0.009110 0.001185 -0.000870 -0.000336 0.002209 -0.001251 7 C 4.788779 0.325655 -0.051565 -0.017442 0.275270 -0.040263 8 O 0.325655 8.044495 0.281473 -0.066304 -0.070222 0.008899 9 C -0.051565 0.281473 4.750344 0.264261 -0.069101 0.006154 10 C -0.017442 -0.066304 0.264261 5.017115 0.309064 -0.029418 11 C 0.275270 -0.070222 -0.069101 0.309064 5.092365 0.133293 12 C -0.040263 0.008899 0.006154 -0.029418 0.133293 5.566848 13 O 0.012849 -0.000127 0.000164 0.001273 0.016004 -0.008273 14 H -0.009081 0.023036 -0.003872 0.001017 0.003857 -0.000354 15 H -0.000597 0.000009 -0.000003 -0.000025 0.000314 0.000468 16 H 0.000179 0.000001 0.000000 0.000003 -0.000020 0.000005 17 H 0.008301 0.004048 -0.022326 0.412382 -0.027966 -0.000714 18 H -0.018940 0.004980 -0.030659 0.422072 -0.021323 -0.003065 19 H 0.016521 -0.051742 0.422919 -0.041054 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0.000002 0.000718 -0.014747 36 H 0.382413 -0.022756 0.003358 0.008607 0.000365 -0.003129 37 O -0.000000 0.000000 -0.000000 -0.000000 -0.000004 0.000051 38 C -0.000000 -0.000000 -0.000000 0.000000 0.000001 0.000060 39 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000001 40 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000005 41 H 0.000000 -0.000000 0.000000 -0.000000 0.000001 -0.000001 13 14 15 16 17 18 1 C 0.004565 0.439645 -0.014215 0.009978 -0.000231 0.000491 2 C -0.168586 -0.067383 0.046823 -0.004804 0.000609 0.001789 3 C 0.381471 0.016458 -0.114370 0.012360 -0.000027 0.002505 4 C -0.079795 -0.007398 0.454831 -0.038143 -0.000015 0.000019 5 C 0.012327 0.013451 -0.080247 0.427929 0.000004 -0.000110 6 C -0.001953 -0.034907 0.025578 -0.038298 -0.000013 0.000723 7 C 0.012849 -0.009081 -0.000597 0.000179 0.008301 -0.018940 8 O -0.000127 0.023036 0.000009 0.000001 0.004048 0.004980 9 C 0.000164 -0.003872 -0.000003 0.000000 -0.022326 -0.030659 10 C 0.001273 0.001017 -0.000025 0.000003 0.412382 0.422072 11 C 0.016004 0.003857 0.000314 -0.000020 -0.027966 -0.021323 12 C -0.008273 -0.000354 0.000468 0.000005 -0.000714 -0.003065 13 O 7.958535 -0.000128 -0.004595 -0.000180 0.000009 -0.000082 14 H -0.000128 0.486622 -0.000077 -0.000245 -0.000061 0.000575 15 H -0.004595 -0.000077 0.545799 -0.008217 -0.000000 0.000008 16 H -0.000180 -0.000245 -0.008217 0.495099 0.000000 -0.000001 17 H 0.000009 -0.000061 -0.000000 0.000000 0.542121 -0.020148 18 H -0.000082 0.000575 0.000008 -0.000001 -0.020148 0.557343 19 H 0.000009 -0.006313 0.000000 -0.000000 0.004107 -0.014288 20 H -0.000449 -0.000190 -0.000002 -0.000000 -0.004579 0.004279 21 H 0.000012 -0.004010 0.000015 -0.003888 0.000001 -0.000015 22 H -0.000006 0.001045 0.000000 0.000000 -0.008481 0.007191 23 H -0.018334 -0.000112 0.000366 -0.000010 0.000139 0.001091 24 C 0.007945 0.000115 -0.001137 0.000012 0.000423 0.000218 25 C 0.007650 -0.000003 0.000468 -0.000002 0.000205 0.000133 26 C -0.003390 0.000004 0.000035 -0.000000 0.000167 0.000395 27 C 0.000192 0.000000 -0.000190 0.000000 -0.000014 -0.000038 28 H -0.000023 0.000001 0.000044 -0.000001 0.000003 0.000018 29 C -0.000141 0.000000 -0.000007 0.000000 -0.000168 0.000052 30 H -0.000047 0.000001 0.000001 -0.000000 0.000017 0.000052 31 C 0.000126 -0.000000 0.000014 -0.000000 -0.000006 0.000009 32 H -0.000003 0.000000 -0.000004 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000000 -0.000000 0.000000 0.000002 -0.000000 34 H 0.319038 0.000040 -0.000457 -0.000002 -0.000001 0.000007 35 Cl -0.053000 -0.000002 0.041947 -0.000201 0.000000 -0.000002 36 H 0.007820 0.000811 0.000087 0.000000 -0.000401 0.000073 37 O -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 40 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C -0.003725 -0.001262 -0.043988 0.000886 -0.003043 0.001865 2 C 0.012927 0.011969 0.012254 -0.002460 0.016896 -0.035854 3 C -0.000614 -0.000439 -0.004966 0.000354 -0.012525 0.026318 4 C 0.000088 0.000122 0.012249 -0.000017 0.007046 -0.002246 5 C -0.000105 -0.000014 -0.039924 0.000006 -0.001486 0.000859 6 C -0.000572 0.000036 0.433921 0.000031 0.001286 -0.000644 7 C 0.016521 -0.017885 -0.000315 -0.022862 -0.006767 0.016216 8 O -0.051742 0.009587 -0.000130 -0.035632 -0.000203 -0.000194 9 C 0.422919 0.005837 0.000046 0.413343 0.000020 0.001110 10 C -0.041054 -0.041126 -0.000035 -0.026717 -0.006256 0.005449 11 C -0.005998 0.441301 -0.000001 0.019276 -0.034510 -0.036790 12 C -0.000019 -0.049953 -0.000004 -0.000714 0.412832 0.170060 13 O 0.000009 -0.000449 0.000012 -0.000006 -0.018334 0.007945 14 H -0.006313 -0.000190 -0.004010 0.001045 -0.000112 0.000115 15 H 0.000000 -0.000002 0.000015 0.000000 0.000366 -0.001137 16 H -0.000000 -0.000000 -0.003888 0.000000 -0.000010 0.000012 17 H 0.004107 -0.004579 0.000001 -0.008481 0.000139 0.000423 18 H -0.014288 0.004279 -0.000015 0.007191 0.001091 0.000218 19 H 0.625845 0.001032 0.000047 -0.052404 -0.000040 -0.000094 20 H 0.001032 0.575006 0.000000 -0.001956 0.002283 -0.000594 21 H 0.000047 0.000000 0.493135 -0.000002 0.000003 -0.000003 22 H -0.052404 -0.001956 -0.000002 0.606229 0.000008 0.000028 23 H -0.000040 0.002283 0.000003 0.000008 0.479315 -0.013626 24 C -0.000094 -0.000594 -0.000003 0.000028 -0.013626 5.532296 25 C -0.000001 0.001109 0.000000 0.000006 -0.010274 0.024602 26 C -0.000039 -0.006076 -0.000000 0.000108 0.010750 0.231975 27 C 0.000000 -0.000212 -0.000000 -0.000001 -0.000387 0.241610 28 H -0.000001 0.000009 0.000000 0.000000 0.002491 -0.069818 29 C -0.000003 0.000075 -0.000000 0.000028 -0.000906 0.086693 30 H -0.000028 0.000432 -0.000000 0.000177 0.000106 -0.020256 31 C -0.000000 -0.000041 0.000000 0.000001 0.000229 -0.209022 32 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000063 0.017382 33 H 0.000000 0.000042 -0.000000 -0.000000 0.000004 0.009016 34 H -0.000001 -0.000104 -0.000009 0.000001 -0.000563 0.001518 35 Cl 0.000000 0.000007 0.000003 -0.000000 -0.000070 0.019150 36 H -0.001234 -0.009732 0.000014 0.000952 0.000521 0.000939 37 O -0.000000 -0.000000 0.000000 0.000000 0.000001 -0.002080 38 C -0.000000 0.000001 0.000000 0.000000 0.000000 0.000570 39 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000078 40 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000316 41 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000218 25 26 27 28 29 30 1 C -0.000176 -0.000051 0.000044 -0.000061 0.000015 0.000013 2 C 0.000519 0.000522 -0.000778 -0.000749 -0.000174 -0.000187 3 C -0.001326 0.000849 0.000295 0.000637 -0.000009 0.000088 4 C 0.000056 0.000350 -0.000337 0.001605 -0.000053 0.000012 5 C -0.000046 -0.000037 0.000069 -0.000176 0.000004 -0.000001 6 C 0.000054 0.000013 -0.000018 0.000029 -0.000002 0.000001 7 C -0.000197 -0.003296 0.000024 0.000183 -0.000444 -0.001329 8 O 0.000059 -0.000132 -0.000001 0.000002 -0.000009 -0.000191 9 C 0.000061 -0.000405 -0.000005 0.000016 -0.000077 -0.000096 10 C 0.001765 -0.001280 -0.000033 0.000171 0.000408 0.000321 11 C 0.020256 -0.018559 -0.005217 0.002499 -0.002269 0.001860 12 C -0.066351 -0.107559 -0.011533 -0.020688 0.021152 -0.007416 13 O 0.007650 -0.003390 0.000192 -0.000023 -0.000141 -0.000047 14 H -0.000003 0.000004 0.000000 0.000001 0.000000 0.000001 15 H 0.000468 0.000035 -0.000190 0.000044 -0.000007 0.000001 16 H -0.000002 -0.000000 0.000000 -0.000001 0.000000 -0.000000 17 H 0.000205 0.000167 -0.000014 0.000003 -0.000168 0.000017 18 H 0.000133 0.000395 -0.000038 0.000018 0.000052 0.000052 19 H -0.000001 -0.000039 0.000000 -0.000001 -0.000003 -0.000028 20 H 0.001109 -0.006076 -0.000212 0.000009 0.000075 0.000432 21 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000006 0.000108 -0.000001 0.000000 0.000028 0.000177 23 H -0.010274 0.010750 -0.000387 0.002491 -0.000906 0.000106 24 C 0.024602 0.231975 0.241610 -0.069818 0.086693 -0.020256 25 C 5.462360 0.121309 0.075141 0.446862 -0.166312 0.006636 26 C 0.121309 5.311381 -0.195934 0.020036 0.210853 0.406739 27 C 0.075141 -0.195934 5.470702 -0.067739 0.167568 -0.000986 28 H 0.446862 0.020036 -0.067739 0.518165 -0.009229 -0.000002 29 C -0.166312 0.210853 0.167568 -0.009229 5.343773 -0.010455 30 H 0.006636 0.406739 -0.000986 -0.000002 -0.010455 0.462825 31 C 0.214368 0.188638 0.074055 0.029100 0.138232 0.002646 32 H -0.041839 -0.007748 0.452305 -0.009080 0.018085 0.000042 33 H -0.001695 -0.025044 0.005759 -0.000024 0.432806 -0.002938 34 H -0.002429 -0.000681 0.002132 -0.002141 0.000320 -0.000006 35 Cl -0.053967 -0.000701 0.024653 0.035048 0.001135 -0.000011 36 H -0.000169 0.001228 -0.000010 -0.000007 0.000053 0.000361 37 O 0.001087 0.013573 -0.048970 -0.000144 -0.081900 -0.000058 38 C -0.000140 -0.005557 0.001490 0.000029 -0.007958 -0.000055 39 H 0.000116 0.000507 -0.001117 0.000000 -0.000883 0.000002 40 H -0.000292 -0.002344 0.002321 -0.000002 0.004081 -0.000023 41 H -0.000168 -0.001615 0.001662 -0.000002 0.003879 -0.000008 31 32 33 34 35 36 1 C -0.000004 0.000000 0.000000 0.001373 -0.000569 0.002147 2 C 0.000071 -0.000004 0.000000 0.008684 0.001092 -0.063456 3 C 0.000036 -0.000001 -0.000001 -0.028062 -0.007202 0.000140 4 C 0.000038 -0.000004 -0.000000 -0.015293 -0.005907 0.000714 5 C -0.000004 0.000001 0.000000 0.004768 -0.006566 -0.000453 6 C 0.000001 -0.000000 -0.000000 -0.001009 0.000701 0.000438 7 C 0.000014 -0.000001 0.000003 -0.004964 0.000946 0.382413 8 O -0.000000 -0.000000 0.000000 -0.000002 -0.000000 -0.022756 9 C -0.000001 0.000000 0.000001 -0.000009 0.000002 0.003358 10 C 0.000094 -0.000002 -0.000009 -0.000017 0.000002 0.008607 11 C 0.000794 -0.000006 0.000095 -0.000781 0.000718 0.000365 12 C -0.008938 -0.000460 -0.000481 0.004984 -0.014747 -0.003129 13 O 0.000126 -0.000003 0.000000 0.319038 -0.053000 0.007820 14 H -0.000000 0.000000 -0.000000 0.000040 -0.000002 0.000811 15 H 0.000014 -0.000004 -0.000000 -0.000457 0.041947 0.000087 16 H -0.000000 0.000000 0.000000 -0.000002 -0.000201 0.000000 17 H -0.000006 0.000000 0.000002 -0.000001 0.000000 -0.000401 18 H 0.000009 -0.000000 -0.000000 0.000007 -0.000002 0.000073 19 H -0.000000 -0.000000 0.000000 -0.000001 0.000000 -0.001234 20 H -0.000041 -0.000000 0.000042 -0.000104 0.000007 -0.009732 21 H 0.000000 -0.000000 -0.000000 -0.000009 0.000003 0.000014 22 H 0.000001 -0.000000 -0.000000 0.000001 -0.000000 0.000952 23 H 0.000229 -0.000063 0.000004 -0.000563 -0.000070 0.000521 24 C -0.209022 0.017382 0.009016 0.001518 0.019150 0.000939 25 C 0.214368 -0.041839 -0.001695 -0.002429 -0.053967 -0.000169 26 C 0.188638 -0.007748 -0.025044 -0.000681 -0.000701 0.001228 27 C 0.074055 0.452305 0.005759 0.002132 0.024653 -0.000010 28 H 0.029100 -0.009080 -0.000024 -0.002141 0.035048 -0.000007 29 C 0.138232 0.018085 0.432806 0.000320 0.001135 0.000053 30 H 0.002646 0.000042 -0.002938 -0.000006 -0.000011 0.000361 31 C 5.040239 -0.078962 -0.039697 -0.000605 -0.004172 0.000005 32 H -0.078962 0.486146 0.000020 0.000049 0.001107 0.000000 33 H -0.039697 0.000020 0.469630 0.000002 0.000008 -0.000002 34 H -0.000605 0.000049 0.000002 0.394842 0.087725 0.000163 35 Cl -0.004172 0.001107 0.000008 0.087725 17.754178 0.000020 36 H 0.000005 0.000000 -0.000002 0.000163 0.000020 0.569754 37 O 0.405820 0.010511 -0.007674 0.000000 0.000003 0.000000 38 C -0.054303 -0.000469 0.003390 -0.000000 -0.000004 0.000000 39 H 0.003111 -0.000213 -0.000495 -0.000000 0.000000 0.000000 40 H -0.007662 0.000154 0.001252 0.000000 0.000000 0.000000 41 H -0.007907 0.000128 0.001188 -0.000000 -0.000000 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 0.000000 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 8 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 9 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 C -0.000000 0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000001 -0.000000 -0.000000 0.000001 12 C 0.000051 0.000060 -0.000001 0.000005 -0.000001 13 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 -0.000000 0.000000 16 H 0.000000 -0.000000 0.000000 0.000000 0.000000 17 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 -0.000000 0.000000 0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.002080 0.000570 -0.000078 0.000316 0.000218 25 C 0.001087 -0.000140 0.000116 -0.000292 -0.000168 26 C 0.013573 -0.005557 0.000507 -0.002344 -0.001615 27 C -0.048970 0.001490 -0.001117 0.002321 0.001662 28 H -0.000144 0.000029 0.000000 -0.000002 -0.000002 29 C -0.081900 -0.007958 -0.000883 0.004081 0.003879 30 H -0.000058 -0.000055 0.000002 -0.000023 -0.000008 31 C 0.405820 -0.054303 0.003111 -0.007662 -0.007907 32 H 0.010511 -0.000469 -0.000213 0.000154 0.000128 33 H -0.007674 0.003390 -0.000495 0.001252 0.001188 34 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl 0.000003 -0.000004 0.000000 0.000000 -0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.807483 0.229685 -0.027084 -0.036277 -0.035919 38 C 0.229685 4.764317 0.404160 0.409258 0.409734 39 H -0.027084 0.404160 0.516450 -0.018657 -0.018563 40 H -0.036277 0.409258 -0.018657 0.538578 -0.031403 41 H -0.035919 0.409734 -0.018563 -0.031403 0.537050 Mulliken charges: 1 1 C -0.181164 2 C -0.041281 3 C 0.123998 4 C -0.165724 5 C -0.148388 6 C -0.174173 7 C 0.239918 8 O -0.375147 9 C 0.002789 10 C -0.174503 11 C 0.039603 12 C 0.065272 13 O -0.390874 14 H 0.147457 15 H 0.107338 16 H 0.148448 17 H 0.112613 18 H 0.104649 19 H 0.094778 20 H 0.081490 21 H 0.145591 22 H 0.101583 23 H 0.173790 24 C -0.004468 25 C -0.039437 26 C -0.138984 27 C -0.186504 28 H 0.122935 29 C -0.148214 30 H 0.161761 31 C 0.313686 32 H 0.152930 33 H 0.154842 34 H 0.231490 35 Cl -0.821323 36 H 0.120362 37 O -0.228106 38 C -0.154205 39 H 0.142746 40 H 0.140696 41 H 0.141727 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033707 2 C -0.041281 3 C 0.123998 4 C -0.058385 5 C 0.000060 6 C -0.028582 7 C 0.360280 8 O -0.375147 9 C 0.199150 10 C 0.042760 11 C 0.121093 12 C 0.239062 13 O -0.159384 24 C -0.004468 25 C 0.083498 26 C 0.022777 27 C -0.033574 29 C 0.006629 31 C 0.313686 35 Cl -0.821323 37 O -0.228106 38 C 0.270964 APT charges: 1 1 C -0.787154 2 C -0.077657 3 C -0.345022 4 C -0.448419 5 C -0.706785 6 C -0.764672 7 C -0.274841 8 O -0.173642 9 C -1.044151 10 C -0.541034 11 C -0.360378 12 C 0.024113 13 O -0.524000 14 H 0.616463 15 H 0.454598 16 H 1.047841 17 H 0.401444 18 H 0.258375 19 H 0.663901 20 H 0.316764 21 H 1.091726 22 H 0.558590 23 H 0.316369 24 C -0.344263 25 C -0.524652 26 C -0.623562 27 C -0.514083 28 H 0.225277 29 C -0.420853 30 H 0.353490 31 C -0.039820 32 H 0.793046 33 H 0.828384 34 H 0.283718 35 Cl -0.729875 36 H 0.356222 37 O 0.328084 38 C -1.374510 39 H 1.212079 40 H 0.299161 41 H 0.189725 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.170691 2 C -0.077657 3 C -0.345022 4 C 0.006179 5 C 0.341057 6 C 0.327054 7 C 0.081382 8 O -0.173642 9 C 0.178341 10 C 0.118785 11 C -0.043614 12 C 0.340482 13 O -0.240282 24 C -0.344263 25 C -0.299374 26 C -0.270072 27 C 0.278963 29 C 0.407532 31 C -0.039820 35 Cl -0.729875 37 O 0.328084 38 C 0.326455 Electronic spatial extent (au): = 8880.4449 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.8159 Y= 17.1769 Z= 2.3873 Tot= 19.4542 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.8810 YY= -182.0534 ZZ= -136.9263 XY= -13.5678 XZ= 15.3649 YZ= -6.7613 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 48.4059 YY= -46.7665 ZZ= -1.6394 XY= -13.5678 XZ= 15.3649 YZ= -6.7613 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -369.6980 YYY= 443.1540 ZZZ= 19.8318 XYY= 33.2395 XXY= 95.2859 XXZ= -1.2187 XZZ= -31.2151 YZZ= 63.6334 YYZ= 32.5704 XYZ= 18.2230 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5955.2304 YYYY= -4163.0378 ZZZZ= -566.3923 XXXY= -170.0708 XXXZ= 422.4970 YYYX= -145.2808 YYYZ= 32.0661 ZZZX= -31.5122 ZZZY= 94.0654 XXYY= -1855.9684 XXZZ= -1428.0047 YYZZ= -654.9805 XXYZ= -10.2176 YYXZ= 28.8060 ZZXY= -3.7294 N-N= 1.897869642729D+03 E-N=-7.041112703374D+03 KE= 1.378346832841D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 599.999 31.038 368.608 29.508 -37.008 280.469 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53857 LenP2D= 109217. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008691 -0.000003008 -0.000015614 2 6 0.000013958 -0.000008702 0.000005000 3 6 -0.000001257 0.000000748 0.000003539 4 6 0.000022163 0.000010018 0.000012193 5 6 0.000000309 0.000017324 -0.000010396 6 6 0.000000085 0.000003080 -0.000012555 7 6 0.000001631 -0.000002097 -0.000007784 8 8 -0.000043984 0.000058029 0.000071238 9 6 0.000046461 0.000010521 -0.000028900 10 6 0.000001333 -0.000010653 -0.000000784 11 6 0.000000779 0.000000654 0.000005861 12 6 -0.000005665 -0.000003686 0.000003557 13 8 0.000049575 0.000028726 0.000012469 14 1 -0.000009693 -0.000011347 -0.000016661 15 1 0.000019015 0.000013321 0.000010261 16 1 0.000009269 0.000018436 -0.000007365 17 1 0.000008291 -0.000010444 0.000004684 18 1 -0.000000887 -0.000008658 -0.000000345 19 1 -0.000046514 -0.000044165 -0.000050472 20 1 0.000001995 -0.000002846 0.000011068 21 1 -0.000009879 0.000008070 -0.000025833 22 1 0.000042896 -0.000066746 0.000041008 23 1 -0.000007415 -0.000004718 0.000001351 24 6 -0.000005905 -0.000003485 -0.000000075 25 6 -0.000012862 -0.000011814 -0.000022575 26 6 -0.000003596 0.000000715 0.000000818 27 6 -0.000006820 0.000000989 -0.000008073 28 1 -0.000010286 -0.000001517 0.000005473 29 6 -0.000002965 0.000002342 -0.000000293 30 1 -0.000001107 0.000001548 0.000004396 31 6 -0.000005904 0.000006401 -0.000007093 32 1 -0.000008460 0.000000242 -0.000013245 33 1 0.000000625 0.000006389 0.000000828 34 1 -0.000009098 -0.000030366 0.000024811 35 17 0.000008784 -0.000014581 0.000030698 36 1 -0.000007969 -0.000004663 0.000007846 37 8 -0.000007867 0.000011027 -0.000013838 38 6 -0.000001548 0.000014197 -0.000004810 39 1 -0.000003130 0.000014324 -0.000007630 40 1 -0.000002311 0.000001062 -0.000003021 41 1 -0.000003361 0.000015336 0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071238 RMS 0.000018577 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 40 Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09985 NET REACTION COORDINATE UP TO THIS POINT = 8.49227 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.051154 -0.124850 0.214143 2 6 0 2.825939 -0.292233 -0.420708 3 6 0 2.236595 -1.563853 -0.432668 4 6 0 2.858461 -2.640063 0.197823 5 6 0 4.080413 -2.448920 0.830538 6 6 0 4.682099 -1.194629 0.840074 7 6 0 2.100467 0.838515 -1.103493 8 8 0 2.890060 2.016575 -1.193615 9 6 0 2.531594 2.959754 -0.171603 10 6 0 1.418389 2.310722 0.649389 11 6 0 0.802457 1.326871 -0.374162 12 6 0 -0.002234 0.306705 0.295999 13 8 0 1.038163 -1.665704 -1.057693 14 1 0 4.512756 0.851899 0.207801 15 1 0 2.376335 -3.607314 0.188175 16 1 0 4.563280 -3.286147 1.316554 17 1 0 0.688593 3.027674 1.015784 18 1 0 1.823920 1.761258 1.497772 19 1 0 3.407394 3.188124 0.436484 20 1 0 0.222696 1.888641 -1.101771 21 1 0 5.634839 -1.049832 1.330024 22 1 0 2.190776 3.875393 -0.657010 23 1 0 0.531436 -0.324969 0.994222 24 6 0 -1.370767 0.136605 0.237595 25 6 0 -1.966377 -0.891726 1.032480 26 6 0 -2.225237 0.928169 -0.583910 27 6 0 -3.310561 -1.103099 1.015755 28 1 0 -1.326233 -1.517761 1.635844 29 6 0 -3.574282 0.721291 -0.606862 30 1 0 -1.806089 1.709009 -1.199416 31 6 0 -4.135171 -0.298820 0.198053 32 1 0 -3.771663 -1.880175 1.606820 33 1 0 -4.202709 1.332214 -1.233814 34 1 0 0.547763 -2.497407 -0.790485 35 17 0 -0.575724 -4.004044 -0.180689 36 1 0 1.831903 0.537970 -2.116044 37 8 0 -5.425275 -0.570922 0.243875 38 6 0 -6.358410 0.183788 -0.552405 39 1 0 -7.331014 -0.237911 -0.327361 40 1 0 -6.331431 1.234631 -0.270874 41 1 0 -6.134306 0.064571 -1.610621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390038 0.000000 3 C 2.404521 1.401601 0.000000 4 C 2.783717 2.428156 1.393723 0.000000 5 C 2.404600 2.791168 2.403893 1.389256 0.000000 6 C 1.390794 2.418516 2.781491 2.414005 1.391173 7 C 2.543505 1.507015 2.497980 3.790577 4.297428 8 O 2.813471 2.435588 3.718268 4.860182 5.045272 9 C 3.460152 3.274769 4.540727 5.621500 5.714620 10 C 3.612880 3.146693 4.105196 5.175711 5.456498 11 C 3.606609 2.591938 3.227453 4.504540 5.143237 12 C 4.077118 2.978415 3.007040 4.108120 4.954513 13 O 3.615233 2.342715 1.355458 2.416439 3.665260 14 H 1.080349 2.132935 3.380380 3.864012 3.386757 15 H 3.864356 3.400389 2.140259 1.080793 2.158331 16 H 3.386943 3.872977 3.382239 2.139017 1.081814 17 H 4.678446 4.201611 5.057315 6.123776 6.444520 18 H 3.188366 2.983526 3.866944 4.704441 4.823127 19 H 3.382256 3.631219 4.970661 5.858843 5.690737 20 H 4.521379 3.463659 4.052555 5.398644 6.118026 21 H 2.146821 3.395429 3.862559 3.393964 2.150156 22 H 4.496872 4.222366 5.444063 6.605127 6.766126 23 H 3.610677 2.695893 2.545272 3.377714 4.139226 24 C 5.428272 4.269614 4.043991 5.059430 6.062333 25 C 6.121148 5.043554 4.501487 5.199269 6.247344 26 C 6.413955 5.199076 5.112826 6.259981 7.291544 27 C 7.469565 6.354334 5.751622 6.410000 7.514788 28 H 5.733911 4.792896 4.120025 4.564990 5.545034 29 C 7.716041 6.482647 6.246480 7.302493 8.408966 30 H 6.298293 5.105589 5.257644 6.528762 7.487322 31 C 8.188190 6.988559 6.526677 7.375114 8.515796 32 H 8.137395 7.082428 6.352852 6.820649 7.910827 33 H 8.505638 7.259604 7.105890 8.227313 9.336414 34 H 4.348799 3.192117 1.962577 2.517226 3.887117 35 Cl 6.050788 5.040482 3.731911 3.714477 5.012046 36 H 3.285449 2.133426 2.723084 4.062965 4.760216 37 O 9.486969 8.282624 7.755505 8.538368 9.707170 38 C 10.442312 9.197619 8.771698 9.668903 10.854156 39 H 11.395603 10.157527 9.659625 10.481963 11.681180 40 H 10.482438 9.284998 9.014918 9.984340 11.099016 41 H 10.349360 9.045949 8.608793 9.563230 10.798953 6 7 8 9 10 6 C 0.000000 7 C 3.817846 0.000000 8 O 4.202276 1.421058 0.000000 9 C 4.786133 2.356681 1.436173 0.000000 10 C 4.793292 2.388560 2.376763 1.527906 0.000000 11 C 4.783717 1.566922 2.346333 2.386891 1.547576 12 C 4.949040 2.581230 3.675319 3.698325 2.481761 13 O 4.135420 2.720606 4.123975 4.940683 4.344037 14 H 2.148656 2.745689 2.439995 2.917534 3.449387 15 H 3.400378 4.637877 5.813896 6.578749 6.012780 16 H 2.148394 5.379118 6.100776 6.734511 6.454486 17 H 5.814362 3.358146 3.278754 2.193434 1.086678 18 H 4.164015 2.773899 2.906098 2.173479 1.089091 19 H 4.582169 3.098427 2.073013 1.090390 2.184332 20 H 5.758784 2.151463 2.672009 2.709890 2.162035 21 H 1.081078 4.688245 4.827568 5.287892 5.434614 22 H 5.844063 3.070852 2.057219 1.090950 2.179784 23 H 4.243592 2.866349 3.979015 4.018605 2.802224 24 C 6.226745 3.786907 4.872094 4.833843 3.560302 25 C 6.658153 4.908700 6.082655 6.042802 4.675368 26 C 7.365140 4.357719 5.265229 5.188909 4.087602 27 C 7.995115 6.127014 7.284325 7.214386 5.843917 28 H 6.069409 4.979787 6.186638 6.180440 4.812829 29 C 8.598384 5.697645 6.618894 6.517813 5.388063 30 H 7.395081 4.003517 4.706214 4.629931 3.765289 31 C 8.885883 6.470760 7.526730 7.429718 6.152678 32 H 8.516101 7.015624 8.210095 8.143633 6.739209 33 H 9.467088 6.323824 7.125822 7.009138 6.008384 34 H 4.631272 3.692863 5.101461 5.839453 5.094049 35 Cl 6.048096 5.609273 7.020365 7.625614 6.673963 36 H 4.456921 1.089822 2.038834 3.183623 3.310779 37 O 10.144135 7.774233 8.826455 8.714933 7.436669 38 C 11.213022 8.502056 9.450104 9.321114 8.151488 39 H 12.107564 9.524385 10.502546 10.369202 9.165240 40 H 11.332844 8.482162 9.300473 9.029901 7.878107 41 H 11.161815 8.286595 9.242478 9.249361 8.197320 11 12 13 14 15 11 C 0.000000 12 C 1.461979 0.000000 13 O 3.078680 2.608697 0.000000 14 H 3.785577 4.548642 4.473543 0.000000 15 H 5.209558 4.581349 2.666972 4.944619 0.000000 16 H 6.187265 5.898647 4.548553 4.284310 2.481757 17 H 2.199465 2.898104 5.142888 4.473372 6.896120 18 H 2.176285 2.625799 4.346479 3.117819 5.553536 19 H 3.302591 4.466304 5.604057 2.594622 6.877697 20 H 1.086795 2.122941 3.646957 4.603741 6.042156 21 H 5.648440 5.889481 5.216312 2.476900 4.296787 22 H 2.915887 4.295702 5.673871 3.909093 7.532574 23 H 2.162060 1.082280 2.502937 4.225444 3.850604 24 C 2.552231 1.380300 3.275520 5.926920 5.297182 25 C 3.816708 2.415885 3.741006 6.760139 5.190994 26 C 3.061027 2.470264 4.195524 6.784775 6.507010 27 C 4.975294 3.667510 4.850476 8.104264 6.268713 28 H 4.082080 2.622372 3.587116 6.461299 4.491212 29 C 4.424559 3.707637 5.213027 8.129017 7.401267 30 H 2.762533 2.730681 4.415716 6.530138 6.905170 31 C 5.229768 4.178208 5.496240 8.724156 7.303830 32 H 5.927227 4.550747 5.502732 8.834766 6.541670 33 H 5.078456 4.586501 6.040304 8.846936 8.348940 34 H 3.855295 3.057121 1.001810 5.285413 2.352306 35 Cl 5.509580 4.374777 2.973483 7.044411 3.001351 36 H 2.171698 3.038995 2.570273 3.561710 4.773804 37 O 6.539743 5.493844 6.683461 10.039431 8.371851 38 C 7.253718 6.413725 7.641023 10.918174 9.550742 39 H 8.282758 7.375378 8.521450 11.905838 10.288405 40 H 7.135233 6.421926 7.958765 10.861492 9.973983 41 H 7.158276 6.426208 7.398912 10.829888 9.441897 16 17 18 19 20 16 H 0.000000 17 H 7.414041 0.000000 18 H 5.745714 1.767793 0.000000 19 H 6.635267 2.784460 2.381107 0.000000 20 H 7.174079 2.449183 3.055777 3.767915 0.000000 21 H 2.479823 6.417956 4.738509 4.870338 6.621144 22 H 7.798165 2.402795 3.040927 1.774325 2.831666 23 H 5.012807 3.356394 2.505278 4.574279 3.064079 24 C 6.934861 3.633844 3.799154 5.672931 2.720783 25 C 6.960630 4.734008 4.649857 6.773315 4.132495 26 C 8.213172 3.931583 4.628511 6.154278 2.680124 27 C 8.176402 5.749480 5.899134 7.992564 5.091006 28 H 6.157557 5.010486 4.549120 6.781669 4.636518 29 C 9.272487 5.111211 5.886561 7.477810 4.003084 30 H 8.476471 3.587398 4.522668 5.660774 2.039062 31 C 9.264892 5.916329 6.437698 8.312997 5.046339 32 H 8.457677 6.658092 6.677011 8.865450 6.123345 33 H 10.231139 5.644476 6.630679 8.009243 4.462203 34 H 4.602836 5.814548 5.000092 6.481374 4.409081 35 Cl 5.400600 7.243970 6.466392 8.244599 6.017442 36 H 5.819538 4.161025 3.815254 4.002610 2.332940 37 O 10.406456 7.136183 7.717652 9.601227 6.305537 38 C 11.611063 7.759326 8.581501 10.265226 6.820505 39 H 12.388238 8.762544 9.546759 11.297548 7.885460 40 H 11.901769 7.358752 8.361531 9.957972 6.638878 41 H 11.585941 7.888595 8.710581 10.246525 6.633072 21 22 23 24 25 21 H 0.000000 22 H 6.329906 0.000000 23 H 5.165550 4.808640 0.000000 24 C 7.188849 5.240557 2.098550 0.000000 25 C 7.608680 6.546886 2.561591 1.429705 0.000000 26 C 8.328050 5.309674 3.414689 1.425330 2.447804 27 C 8.951077 7.605803 3.920063 2.430062 1.360805 28 H 6.983481 6.834664 2.298993 2.166566 1.079700 29 C 9.575819 6.571664 4.529355 2.431141 2.806176 30 H 8.329267 4.578466 3.796464 2.174158 3.430871 31 C 9.863999 7.627109 4.734110 2.798766 2.398223 32 H 9.447136 8.590819 4.616342 3.421473 2.136810 33 H 10.441492 6.904861 5.488400 3.407994 3.883707 34 H 5.698278 6.582544 2.811571 3.416976 3.496043 35 Cl 7.041357 8.364564 4.017687 4.236983 3.618317 36 H 5.372040 3.660050 3.479889 3.994722 5.136551 37 O 11.123632 8.864848 6.008820 4.115783 3.562132 38 C 12.202597 9.312758 7.079609 5.050040 4.791507 39 H 13.096545 10.377496 7.973223 5.998665 5.572789 40 H 12.287118 8.930327 7.150648 5.106113 5.027308 41 H 12.182039 9.205364 7.167222 5.110029 5.027139 26 27 28 29 30 26 C 0.000000 27 C 2.804088 0.000000 28 H 3.423170 2.119908 0.000000 29 C 1.365008 2.455776 3.885461 0.000000 30 H 1.079001 3.883088 4.322153 2.110263 0.000000 31 C 2.401004 1.412616 3.382779 1.415313 3.377709 32 H 3.882980 1.079731 2.472310 3.421545 4.961923 33 H 2.120383 3.433255 4.963004 1.077597 2.426302 34 H 4.412117 4.482551 3.218485 5.233068 4.837539 35 Cl 5.216340 4.162486 3.169331 5.612643 5.932165 36 H 4.354316 6.240689 5.317566 5.615877 3.930207 37 O 3.629428 2.313228 4.431278 2.412414 4.514385 38 C 4.199787 3.661228 5.745129 2.836061 4.844434 39 H 5.243522 4.326264 6.445897 3.887316 5.922480 40 H 4.129497 4.030640 6.021897 2.824584 4.643915 41 H 4.132888 4.029249 6.013392 2.827108 4.648304 31 32 33 34 35 31 C 0.000000 32 H 2.148824 0.000000 33 H 2.171423 4.309808 0.000000 34 H 5.266960 4.978503 6.117968 0.000000 35 Cl 5.151872 4.233206 6.537564 1.975861 0.000000 36 H 6.454551 7.148922 6.150259 3.552412 5.492918 37 O 1.319283 2.511213 2.701881 6.360694 5.956905 38 C 2.395598 3.951386 2.535793 7.412201 7.149515 39 H 3.239318 4.371163 3.615694 8.209442 7.735581 40 H 2.719361 4.447490 2.338426 7.843559 7.783316 41 H 2.720275 4.440275 2.340934 7.203222 7.035351 36 37 38 39 40 36 H 0.000000 37 O 7.711386 0.000000 38 C 8.345755 1.440274 0.000000 39 H 9.368053 2.017189 1.083713 0.000000 40 H 8.398215 2.084732 1.088236 1.780656 0.000000 41 H 7.996252 2.084643 1.088236 1.780551 1.789643 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3924588 0.1565232 0.1194700 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1897.7209881891 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1897.6292111328 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53852 LenP2D= 109208. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.88D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000006 -0.000772 0.000794 Rot= 1.000000 0.000731 0.000075 -0.000030 Ang= 0.08 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26196075. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 2946. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 2951 2901. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 2946. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2951 2866. Error on total polarization charges = 0.01961 SCF Done: E(RB3LYP) = -1383.68789883 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.53955161D+02 **** Warning!!: The smallest alpha delta epsilon is 0.95890169D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.41727 -19.20873 -19.14846 -19.14232 -10.29520 Alpha occ. eigenvalues -- -10.25622 -10.24780 -10.24224 -10.23741 -10.22779 Alpha occ. eigenvalues -- -10.22670 -10.22126 -10.22081 -10.21328 -10.21119 Alpha occ. eigenvalues -- -10.20491 -10.19501 -10.18280 -10.17888 -10.17865 Alpha occ. eigenvalues -- -10.17335 -10.17186 -9.35005 -7.10636 -7.10566 Alpha occ. eigenvalues -- -7.10561 -1.12135 -1.05828 -1.05353 -0.90578 Alpha occ. eigenvalues -- -0.86235 -0.85127 -0.80370 -0.79756 -0.78543 Alpha occ. eigenvalues -- -0.75515 -0.74471 -0.73150 -0.70930 -0.69073 Alpha occ. eigenvalues -- -0.65795 -0.63780 -0.62908 -0.61307 -0.60566 Alpha occ. eigenvalues -- -0.57862 -0.57136 -0.54703 -0.54545 -0.52833 Alpha occ. eigenvalues -- -0.51531 -0.50460 -0.49806 -0.48581 -0.48060 Alpha occ. eigenvalues -- -0.47715 -0.46723 -0.45210 -0.44693 -0.44329 Alpha occ. eigenvalues -- -0.43317 -0.43182 -0.42810 -0.42047 -0.41541 Alpha occ. eigenvalues -- -0.40241 -0.39563 -0.38843 -0.37718 -0.37322 Alpha occ. eigenvalues -- -0.36891 -0.36181 -0.35772 -0.34691 -0.34223 Alpha occ. eigenvalues -- -0.34064 -0.30255 -0.28432 -0.27538 -0.25971 Alpha occ. eigenvalues -- -0.25580 -0.25017 -0.24916 -0.23183 Alpha virt. eigenvalues -- -0.13594 -0.04340 -0.01957 -0.00724 -0.00411 Alpha virt. eigenvalues -- 0.03317 0.04156 0.04622 0.05026 0.05574 Alpha virt. eigenvalues -- 0.06601 0.07385 0.07645 0.08376 0.08489 Alpha virt. eigenvalues -- 0.09263 0.09608 0.09882 0.10507 0.11007 Alpha virt. eigenvalues -- 0.11249 0.11549 0.12173 0.12464 0.13035 Alpha virt. eigenvalues -- 0.13326 0.14268 0.14322 0.15128 0.16050 Alpha virt. eigenvalues -- 0.16725 0.16999 0.17363 0.17856 0.18471 Alpha virt. eigenvalues -- 0.18777 0.19597 0.19919 0.20208 0.20410 Alpha virt. eigenvalues -- 0.21011 0.21252 0.21420 0.21991 0.22656 Alpha virt. eigenvalues -- 0.22862 0.23231 0.23737 0.24388 0.24722 Alpha virt. eigenvalues -- 0.25025 0.25749 0.26402 0.26914 0.27368 Alpha virt. eigenvalues -- 0.27709 0.27981 0.28601 0.29225 0.29438 Alpha virt. eigenvalues -- 0.30114 0.30499 0.31151 0.31806 0.32543 Alpha virt. eigenvalues -- 0.32643 0.33266 0.33408 0.33906 0.34042 Alpha virt. eigenvalues -- 0.34691 0.35091 0.35257 0.35413 0.36224 Alpha virt. eigenvalues -- 0.36455 0.36786 0.37184 0.37761 0.38160 Alpha virt. eigenvalues -- 0.38464 0.39010 0.39283 0.39530 0.40075 Alpha virt. eigenvalues -- 0.40203 0.40418 0.40614 0.41085 0.41480 Alpha virt. eigenvalues -- 0.42117 0.42402 0.42998 0.43042 0.43504 Alpha virt. eigenvalues -- 0.44126 0.44504 0.44981 0.45149 0.45440 Alpha virt. eigenvalues -- 0.45553 0.46194 0.46337 0.46775 0.47348 Alpha virt. eigenvalues -- 0.47477 0.47792 0.48117 0.48381 0.48798 Alpha virt. eigenvalues -- 0.49305 0.49558 0.50463 0.50590 0.51236 Alpha virt. eigenvalues -- 0.51671 0.52153 0.52703 0.53594 0.54136 Alpha virt. eigenvalues -- 0.54400 0.55229 0.55942 0.57373 0.58060 Alpha virt. eigenvalues -- 0.58399 0.58634 0.59346 0.59819 0.60487 Alpha virt. eigenvalues -- 0.60780 0.61257 0.61787 0.61925 0.62867 Alpha virt. eigenvalues -- 0.63343 0.64080 0.64552 0.65334 0.65975 Alpha virt. eigenvalues -- 0.66257 0.67287 0.67361 0.67630 0.67784 Alpha virt. eigenvalues -- 0.68267 0.69089 0.69421 0.71236 0.71431 Alpha virt. eigenvalues -- 0.71808 0.72434 0.73196 0.73523 0.74111 Alpha virt. eigenvalues -- 0.74733 0.75161 0.75505 0.76423 0.77131 Alpha virt. eigenvalues -- 0.77358 0.77972 0.78882 0.79267 0.79533 Alpha virt. eigenvalues -- 0.80236 0.81334 0.81577 0.82151 0.82975 Alpha virt. eigenvalues -- 0.83487 0.84542 0.84979 0.86226 0.86472 Alpha virt. eigenvalues -- 0.87337 0.87571 0.88337 0.88835 0.89539 Alpha virt. eigenvalues -- 0.90750 0.90967 0.91857 0.92233 0.92542 Alpha virt. eigenvalues -- 0.93068 0.93887 0.94731 0.95331 0.95516 Alpha virt. eigenvalues -- 0.95894 0.96239 0.96806 0.97466 0.97772 Alpha virt. eigenvalues -- 0.98148 0.99284 0.99476 0.99939 1.00421 Alpha virt. eigenvalues -- 1.00998 1.01245 1.01676 1.02888 1.03131 Alpha virt. eigenvalues -- 1.04092 1.04508 1.04978 1.05762 1.06308 Alpha virt. eigenvalues -- 1.06947 1.07867 1.08056 1.08516 1.09238 Alpha virt. eigenvalues -- 1.09718 1.10605 1.10986 1.11691 1.12865 Alpha virt. eigenvalues -- 1.13053 1.14452 1.15583 1.15883 1.16450 Alpha virt. eigenvalues -- 1.16917 1.17446 1.17959 1.18424 1.18922 Alpha virt. eigenvalues -- 1.19264 1.20257 1.20595 1.21379 1.21725 Alpha virt. eigenvalues -- 1.22496 1.23341 1.23707 1.24990 1.25301 Alpha virt. eigenvalues -- 1.25756 1.26840 1.27451 1.27885 1.28903 Alpha virt. eigenvalues -- 1.29604 1.30212 1.30377 1.31339 1.31675 Alpha virt. eigenvalues -- 1.32194 1.32985 1.33534 1.34038 1.34636 Alpha virt. eigenvalues -- 1.34796 1.35260 1.35518 1.36381 1.36775 Alpha virt. eigenvalues -- 1.38066 1.38401 1.38851 1.39251 1.39596 Alpha virt. eigenvalues -- 1.39951 1.40369 1.41609 1.42222 1.42934 Alpha virt. eigenvalues -- 1.43726 1.44039 1.44409 1.44987 1.45306 Alpha virt. eigenvalues -- 1.45782 1.47173 1.47511 1.48133 1.49293 Alpha virt. eigenvalues -- 1.49454 1.50295 1.50653 1.51368 1.52158 Alpha virt. eigenvalues -- 1.52525 1.52599 1.53237 1.54306 1.55254 Alpha virt. eigenvalues -- 1.55584 1.56453 1.56834 1.57557 1.58595 Alpha virt. eigenvalues -- 1.59076 1.59894 1.60132 1.61638 1.62618 Alpha virt. eigenvalues -- 1.63268 1.63561 1.64256 1.65254 1.65480 Alpha virt. eigenvalues -- 1.66437 1.67209 1.67516 1.67958 1.69664 Alpha virt. eigenvalues -- 1.70564 1.72131 1.72706 1.73093 1.74264 Alpha virt. eigenvalues -- 1.75015 1.76316 1.77545 1.78254 1.79231 Alpha virt. eigenvalues -- 1.79706 1.81120 1.81419 1.82790 1.83416 Alpha virt. eigenvalues -- 1.83979 1.84364 1.85300 1.86086 1.86706 Alpha virt. eigenvalues -- 1.87368 1.87814 1.88692 1.89934 1.90054 Alpha virt. eigenvalues -- 1.91028 1.91587 1.93502 1.93646 1.94413 Alpha virt. eigenvalues -- 1.95177 1.96844 1.97653 1.98573 1.99440 Alpha virt. eigenvalues -- 2.00180 2.00320 2.01350 2.03011 2.03780 Alpha virt. eigenvalues -- 2.04077 2.05249 2.06345 2.07441 2.08913 Alpha virt. eigenvalues -- 2.10160 2.10811 2.11213 2.11943 2.13354 Alpha virt. eigenvalues -- 2.14309 2.15142 2.16001 2.16541 2.16941 Alpha virt. eigenvalues -- 2.17359 2.18171 2.18461 2.19403 2.20322 Alpha virt. eigenvalues -- 2.21614 2.22314 2.22607 2.23636 2.24171 Alpha virt. eigenvalues -- 2.25159 2.26322 2.26937 2.28127 2.28809 Alpha virt. eigenvalues -- 2.29079 2.30895 2.32145 2.32511 2.33204 Alpha virt. eigenvalues -- 2.33912 2.35053 2.35676 2.37187 2.37349 Alpha virt. eigenvalues -- 2.38010 2.38590 2.40488 2.42465 2.42957 Alpha virt. eigenvalues -- 2.43568 2.45570 2.46869 2.47940 2.48979 Alpha virt. eigenvalues -- 2.50000 2.50633 2.52681 2.53690 2.54377 Alpha virt. eigenvalues -- 2.55179 2.56234 2.58320 2.58649 2.60484 Alpha virt. eigenvalues -- 2.61831 2.62562 2.62966 2.63588 2.63847 Alpha virt. eigenvalues -- 2.66197 2.66239 2.67291 2.67656 2.68290 Alpha virt. eigenvalues -- 2.69491 2.70443 2.70499 2.71474 2.72104 Alpha virt. eigenvalues -- 2.72305 2.73393 2.73658 2.74227 2.75617 Alpha virt. eigenvalues -- 2.76066 2.76476 2.76651 2.76882 2.77906 Alpha virt. eigenvalues -- 2.78716 2.78817 2.79826 2.80114 2.80953 Alpha virt. eigenvalues -- 2.82144 2.82837 2.83561 2.84003 2.84506 Alpha virt. eigenvalues -- 2.85263 2.85402 2.86308 2.86679 2.87281 Alpha virt. eigenvalues -- 2.87890 2.88531 2.89180 2.89510 2.90924 Alpha virt. eigenvalues -- 2.91657 2.92072 2.92898 2.93255 2.93475 Alpha virt. eigenvalues -- 2.95198 2.95549 2.95751 2.96302 2.97321 Alpha virt. eigenvalues -- 2.97931 2.98122 2.98686 2.99302 3.00047 Alpha virt. eigenvalues -- 3.00986 3.01231 3.01563 3.02396 3.02963 Alpha virt. eigenvalues -- 3.03073 3.03519 3.04349 3.04700 3.05317 Alpha virt. eigenvalues -- 3.05887 3.06080 3.06923 3.07159 3.07430 Alpha virt. eigenvalues -- 3.08932 3.09761 3.10133 3.10339 3.11128 Alpha virt. eigenvalues -- 3.12198 3.12733 3.13256 3.13480 3.13790 Alpha virt. eigenvalues -- 3.15141 3.15483 3.15992 3.16327 3.16715 Alpha virt. eigenvalues -- 3.17575 3.17798 3.19064 3.19462 3.20162 Alpha virt. eigenvalues -- 3.20759 3.21277 3.22260 3.22828 3.23420 Alpha virt. eigenvalues -- 3.24130 3.24809 3.24947 3.25689 3.26537 Alpha virt. eigenvalues -- 3.26809 3.27382 3.27614 3.28239 3.28418 Alpha virt. eigenvalues -- 3.28982 3.29625 3.30812 3.31176 3.31533 Alpha virt. eigenvalues -- 3.32509 3.33974 3.34395 3.35217 3.35364 Alpha virt. eigenvalues -- 3.35705 3.36936 3.37456 3.37960 3.38196 Alpha virt. eigenvalues -- 3.38567 3.38872 3.40163 3.41109 3.41584 Alpha virt. eigenvalues -- 3.42263 3.42897 3.43579 3.44554 3.44859 Alpha virt. eigenvalues -- 3.45002 3.45661 3.46004 3.46241 3.47498 Alpha virt. eigenvalues -- 3.48332 3.48741 3.49453 3.50061 3.50882 Alpha virt. eigenvalues -- 3.51196 3.51279 3.52380 3.52451 3.52955 Alpha virt. eigenvalues -- 3.53817 3.54642 3.55176 3.56098 3.56442 Alpha virt. eigenvalues -- 3.57462 3.58726 3.59370 3.59541 3.60208 Alpha virt. eigenvalues -- 3.61520 3.62048 3.63524 3.63690 3.64136 Alpha virt. eigenvalues -- 3.64756 3.66629 3.67257 3.67533 3.67764 Alpha virt. eigenvalues -- 3.68726 3.69305 3.70714 3.71243 3.72127 Alpha virt. eigenvalues -- 3.72429 3.73045 3.73661 3.74326 3.75356 Alpha virt. eigenvalues -- 3.76348 3.76959 3.77324 3.77734 3.78255 Alpha virt. eigenvalues -- 3.79708 3.79789 3.80175 3.81103 3.81287 Alpha virt. eigenvalues -- 3.82183 3.82483 3.83144 3.84149 3.84850 Alpha virt. eigenvalues -- 3.85309 3.86103 3.86263 3.86585 3.86898 Alpha virt. eigenvalues -- 3.88105 3.88650 3.88906 3.90118 3.90507 Alpha virt. eigenvalues -- 3.91167 3.91736 3.92000 3.92909 3.94413 Alpha virt. eigenvalues -- 3.94954 3.95986 3.96985 3.97594 3.97990 Alpha virt. eigenvalues -- 3.98385 3.98860 3.99553 4.00899 4.01577 Alpha virt. eigenvalues -- 4.02395 4.03062 4.04555 4.05198 4.05902 Alpha virt. eigenvalues -- 4.06319 4.07928 4.08386 4.09099 4.09312 Alpha virt. eigenvalues -- 4.09492 4.10410 4.10976 4.11791 4.12223 Alpha virt. eigenvalues -- 4.13066 4.13559 4.14216 4.15209 4.15765 Alpha virt. eigenvalues -- 4.16243 4.18493 4.18827 4.18916 4.19714 Alpha virt. eigenvalues -- 4.20486 4.20906 4.21177 4.22031 4.22635 Alpha virt. eigenvalues -- 4.23011 4.23671 4.24346 4.24481 4.25451 Alpha virt. eigenvalues -- 4.25969 4.26861 4.27911 4.28363 4.28829 Alpha virt. eigenvalues -- 4.29075 4.29870 4.30192 4.31548 4.32848 Alpha virt. eigenvalues -- 4.33845 4.34218 4.35177 4.36036 4.37157 Alpha virt. eigenvalues -- 4.37549 4.38532 4.38644 4.40266 4.42476 Alpha virt. eigenvalues -- 4.43774 4.43976 4.45543 4.45586 4.47225 Alpha virt. eigenvalues -- 4.47841 4.48407 4.48925 4.50348 4.51737 Alpha virt. eigenvalues -- 4.52302 4.52875 4.53135 4.54200 4.55040 Alpha virt. eigenvalues -- 4.56736 4.58595 4.59706 4.60192 4.60904 Alpha virt. eigenvalues -- 4.61070 4.63586 4.65148 4.65841 4.67224 Alpha virt. eigenvalues -- 4.67894 4.68663 4.69289 4.69734 4.70468 Alpha virt. eigenvalues -- 4.70920 4.71243 4.72573 4.72938 4.74092 Alpha virt. eigenvalues -- 4.74495 4.75416 4.76799 4.77534 4.79977 Alpha virt. eigenvalues -- 4.81214 4.81589 4.82994 4.83431 4.84365 Alpha virt. eigenvalues -- 4.87256 4.88502 4.89764 4.90738 4.90841 Alpha virt. eigenvalues -- 4.92074 4.93573 4.94231 4.95850 4.96238 Alpha virt. eigenvalues -- 4.96314 4.97090 4.99540 5.00163 5.00409 Alpha virt. eigenvalues -- 5.02151 5.02492 5.04457 5.04690 5.06647 Alpha virt. eigenvalues -- 5.08440 5.08974 5.10972 5.12261 5.13733 Alpha virt. eigenvalues -- 5.14245 5.14719 5.16117 5.17572 5.18226 Alpha virt. eigenvalues -- 5.18581 5.18967 5.21318 5.23338 5.24688 Alpha virt. eigenvalues -- 5.25080 5.26012 5.26709 5.28085 5.29531 Alpha virt. eigenvalues -- 5.30388 5.30778 5.31718 5.32330 5.34610 Alpha virt. eigenvalues -- 5.35475 5.36469 5.37214 5.39417 5.40290 Alpha virt. eigenvalues -- 5.42168 5.42687 5.43457 5.45434 5.48342 Alpha virt. eigenvalues -- 5.50541 5.51926 5.52432 5.54157 5.54789 Alpha virt. eigenvalues -- 5.54818 5.55464 5.57110 5.58899 5.60276 Alpha virt. eigenvalues -- 5.62500 5.64110 5.64780 5.65863 5.68566 Alpha virt. eigenvalues -- 5.69619 5.71532 5.73188 5.74994 5.76671 Alpha virt. eigenvalues -- 5.79748 5.81325 5.84482 5.87729 5.89351 Alpha virt. eigenvalues -- 5.92791 5.95573 5.99902 6.01524 6.05881 Alpha virt. eigenvalues -- 6.07499 6.09502 6.09745 6.18803 6.20792 Alpha virt. eigenvalues -- 6.25462 6.31581 6.33946 6.42259 6.43374 Alpha virt. eigenvalues -- 6.49549 6.58389 6.66418 6.68631 6.78654 Alpha virt. eigenvalues -- 6.81047 6.84263 6.85658 6.90568 6.90801 Alpha virt. eigenvalues -- 6.92055 6.92820 7.15360 7.16593 7.26159 Alpha virt. eigenvalues -- 7.28398 7.41085 7.47027 7.47935 7.57442 Alpha virt. eigenvalues -- 8.13166 8.13847 8.17029 8.20084 8.27479 Alpha virt. eigenvalues -- 10.78577 10.82428 10.96486 22.67707 22.79717 Alpha virt. eigenvalues -- 23.02509 23.06274 23.11748 23.14269 23.14673 Alpha virt. eigenvalues -- 23.20086 23.22213 23.25854 23.27809 23.32951 Alpha virt. eigenvalues -- 23.35749 23.40999 23.47594 23.55498 24.02442 Alpha virt. eigenvalues -- 24.05887 24.81319 44.23768 44.31230 44.41688 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.353391 0.004139 0.269252 -0.284166 0.151214 0.292628 2 C 0.004139 6.440822 -0.458806 0.348631 -0.301660 0.158956 3 C 0.269252 -0.458806 5.943725 -0.034178 0.315864 -0.291817 4 C -0.284166 0.348631 -0.034178 5.507488 0.112199 0.177047 5 C 0.151214 -0.301660 0.315864 0.112199 5.273095 0.273360 6 C 0.292628 0.158956 -0.291817 0.177047 0.273360 5.168170 7 C -0.056290 0.265895 -0.097395 0.013043 -0.006794 0.009324 8 O 0.034251 -0.122623 0.008233 -0.000661 0.000531 0.001164 9 C -0.015762 0.039756 0.003498 0.000230 -0.000231 -0.000921 10 C 0.010363 -0.051782 0.001774 -0.001171 0.000662 -0.000301 11 C 0.040674 -0.078439 -0.025852 -0.002210 -0.000440 0.002139 12 C -0.012185 0.025460 -0.029272 0.001253 0.000536 -0.001230 13 O 0.004537 -0.168714 0.381686 -0.079860 0.012338 -0.001954 14 H 0.439733 -0.067413 0.016405 -0.007389 0.013443 -0.034836 15 H -0.014208 0.046756 -0.114208 0.454720 -0.080197 0.025558 16 H 0.009980 -0.004793 0.012338 -0.038126 0.427921 -0.038288 17 H -0.000231 0.000604 -0.000030 -0.000014 0.000004 -0.000013 18 H 0.000380 0.001971 0.002546 0.000027 -0.000114 0.000727 19 H -0.003811 0.013188 -0.000628 0.000091 -0.000110 -0.000584 20 H -0.001288 0.012005 -0.000410 0.000125 -0.000014 0.000037 21 H -0.043966 0.012257 -0.004962 0.012247 -0.039915 0.433895 22 H 0.000881 -0.002413 0.000353 -0.000017 0.000006 0.000031 23 H -0.003055 0.016966 -0.012656 0.007137 -0.001511 0.001302 24 C 0.001833 -0.035595 0.026166 -0.002171 0.000836 -0.000632 25 C -0.000175 0.000426 -0.001240 0.000044 -0.000044 0.000053 26 C -0.000049 0.000558 0.000806 0.000350 -0.000037 0.000014 27 C 0.000043 -0.000754 0.000276 -0.000330 0.000067 -0.000017 28 H -0.000057 -0.000785 0.000670 0.001583 -0.000168 0.000027 29 C 0.000014 -0.000169 -0.000009 -0.000052 0.000004 -0.000002 30 H 0.000013 -0.000188 0.000087 0.000012 -0.000001 0.000001 31 C -0.000004 0.000069 0.000037 0.000038 -0.000004 0.000001 32 H 0.000000 -0.000004 -0.000002 -0.000004 0.000001 -0.000000 33 H 0.000000 0.000000 -0.000001 -0.000000 0.000000 -0.000000 34 H 0.001379 0.008709 -0.028074 -0.015358 0.004782 -0.001014 35 Cl -0.000572 0.001096 -0.007272 -0.005864 -0.006591 0.000703 36 H 0.002050 -0.063031 0.000109 0.000727 -0.000452 0.000430 37 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 40 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.056290 0.034251 -0.015762 0.010363 0.040674 -0.012185 2 C 0.265895 -0.122623 0.039756 -0.051782 -0.078439 0.025460 3 C -0.097395 0.008233 0.003498 0.001774 -0.025852 -0.029272 4 C 0.013043 -0.000661 0.000230 -0.001171 -0.002210 0.001253 5 C -0.006794 0.000531 -0.000231 0.000662 -0.000440 0.000536 6 C 0.009324 0.001164 -0.000921 -0.000301 0.002139 -0.001230 7 C 4.789483 0.325392 -0.052103 -0.017607 0.274530 -0.039745 8 O 0.325392 8.044501 0.281349 -0.066517 -0.069926 0.008641 9 C -0.052103 0.281349 4.751469 0.263416 -0.068941 0.006203 10 C -0.017607 -0.066517 0.263416 5.018522 0.309824 -0.029800 11 C 0.274530 -0.069926 -0.068941 0.309824 5.091878 0.133422 12 C -0.039745 0.008641 0.006203 -0.029800 0.133422 5.566356 13 O 0.013192 -0.000126 0.000163 0.001270 0.015893 -0.007998 14 H -0.009125 0.023056 -0.003917 0.001053 0.003902 -0.000365 15 H -0.000589 0.000009 -0.000003 -0.000025 0.000301 0.000454 16 H 0.000179 0.000001 0.000000 0.000003 -0.000019 0.000006 17 H 0.008363 0.004021 -0.022421 0.412558 -0.028066 -0.000740 18 H -0.019139 0.004989 -0.030559 0.422035 -0.021066 -0.003209 19 H 0.016544 -0.052005 0.423371 -0.041908 -0.006088 0.000005 20 H -0.017684 0.009817 0.005930 -0.041318 0.441077 -0.050150 21 H -0.000314 -0.000131 0.000048 -0.000036 -0.000001 -0.000004 22 H -0.022638 -0.035514 0.413380 -0.026287 0.019134 -0.000765 23 H -0.006629 -0.000212 0.000013 -0.006236 -0.034501 0.412627 24 C 0.015910 -0.000171 0.001092 0.005497 -0.036955 0.173698 25 C -0.000155 0.000060 0.000065 0.001747 0.020429 -0.069139 26 C -0.003312 -0.000139 -0.000411 -0.001270 -0.018380 -0.108214 27 C 0.000018 -0.000001 -0.000005 -0.000035 -0.005237 -0.010387 28 H 0.000183 0.000002 0.000016 0.000172 0.002533 -0.021122 29 C -0.000454 -0.000009 -0.000078 0.000407 -0.002220 0.021351 30 H -0.001347 -0.000199 -0.000100 0.000338 0.001955 -0.007622 31 C 0.000016 -0.000000 -0.000001 0.000093 0.000814 -0.009232 32 H -0.000001 -0.000000 0.000000 -0.000002 -0.000006 -0.000447 33 H 0.000003 0.000000 0.000001 -0.000009 0.000094 -0.000475 34 H -0.004991 -0.000002 -0.000009 -0.000019 -0.000749 0.005003 35 Cl 0.000948 -0.000000 0.000002 0.000003 0.000725 -0.014670 36 H 0.382449 -0.022686 0.003437 0.008638 0.000220 -0.003197 37 O -0.000000 0.000000 -0.000000 -0.000000 -0.000004 0.000050 38 C -0.000000 -0.000000 -0.000000 0.000000 0.000001 0.000059 39 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000001 40 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000005 41 H 0.000000 -0.000000 0.000000 -0.000000 0.000001 -0.000001 13 14 15 16 17 18 1 C 0.004537 0.439733 -0.014208 0.009980 -0.000231 0.000380 2 C -0.168714 -0.067413 0.046756 -0.004793 0.000604 0.001971 3 C 0.381686 0.016405 -0.114208 0.012338 -0.000030 0.002546 4 C -0.079860 -0.007389 0.454720 -0.038126 -0.000014 0.000027 5 C 0.012338 0.013443 -0.080197 0.427921 0.000004 -0.000114 6 C -0.001954 -0.034836 0.025558 -0.038288 -0.000013 0.000727 7 C 0.013192 -0.009125 -0.000589 0.000179 0.008363 -0.019139 8 O -0.000126 0.023056 0.000009 0.000001 0.004021 0.004989 9 C 0.000163 -0.003917 -0.000003 0.000000 -0.022421 -0.030559 10 C 0.001270 0.001053 -0.000025 0.000003 0.412558 0.422035 11 C 0.015893 0.003902 0.000301 -0.000019 -0.028066 -0.021066 12 C -0.007998 -0.000365 0.000454 0.000006 -0.000740 -0.003209 13 O 7.958396 -0.000128 -0.004597 -0.000180 0.000009 -0.000084 14 H -0.000128 0.486879 -0.000077 -0.000245 -0.000062 0.000565 15 H -0.004597 -0.000077 0.545772 -0.008213 -0.000000 0.000008 16 H -0.000180 -0.000245 -0.008213 0.495072 0.000000 -0.000001 17 H 0.000009 -0.000062 -0.000000 0.000000 0.542164 -0.020180 18 H -0.000084 0.000565 0.000008 -0.000001 -0.020180 0.557313 19 H 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-0.041318 -0.000036 -0.026287 -0.006236 0.005497 11 C -0.006088 0.441077 -0.000001 0.019134 -0.034501 -0.036955 12 C 0.000005 -0.050150 -0.000004 -0.000765 0.412627 0.173698 13 O 0.000009 -0.000424 0.000012 -0.000006 -0.018403 0.007626 14 H -0.006492 -0.000194 -0.004017 0.001057 -0.000111 0.000115 15 H 0.000000 -0.000002 0.000014 0.000000 0.000376 -0.001110 16 H -0.000000 -0.000000 -0.003887 0.000000 -0.000010 0.000011 17 H 0.004150 -0.004582 0.000001 -0.008536 0.000137 0.000435 18 H -0.014314 0.004278 -0.000014 0.007154 0.001092 0.000253 19 H 0.626631 0.001059 0.000050 -0.052323 -0.000040 -0.000098 20 H 0.001059 0.575162 0.000000 -0.001976 0.002284 -0.000524 21 H 0.000050 0.000000 0.493110 -0.000002 0.000003 -0.000003 22 H -0.052323 -0.001976 -0.000002 0.605312 0.000007 0.000037 23 H -0.000040 0.002284 0.000003 0.000007 0.479227 -0.013534 24 C -0.000098 -0.000524 -0.000003 0.000037 -0.013534 5.532804 25 C -0.000001 0.001128 0.000000 0.000005 -0.010175 0.023431 26 C -0.000039 -0.006133 -0.000000 0.000106 0.010760 0.227769 27 C 0.000000 -0.000214 -0.000000 -0.000001 -0.000446 0.244347 28 H -0.000001 0.000009 0.000000 0.000000 0.002576 -0.070490 29 C -0.000003 0.000049 -0.000000 0.000027 -0.000918 0.089239 30 H -0.000028 0.000404 -0.000000 0.000175 0.000107 -0.020430 31 C -0.000000 -0.000040 0.000000 0.000001 0.000245 -0.211646 32 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000065 0.017449 33 H 0.000000 0.000043 -0.000000 -0.000000 0.000004 0.009099 34 H -0.000001 -0.000103 -0.000009 0.000001 -0.000596 0.001533 35 Cl 0.000000 0.000007 0.000003 -0.000000 0.000001 0.018646 36 H -0.001230 -0.009731 0.000014 0.000910 0.000513 0.001000 37 O -0.000000 -0.000000 0.000000 0.000000 0.000001 -0.002075 38 C -0.000000 0.000001 0.000000 0.000000 0.000000 0.000568 39 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000079 40 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000313 41 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000221 25 26 27 28 29 30 1 C -0.000175 -0.000049 0.000043 -0.000057 0.000014 0.000013 2 C 0.000426 0.000558 -0.000754 -0.000785 -0.000169 -0.000188 3 C -0.001240 0.000806 0.000276 0.000670 -0.000009 0.000087 4 C 0.000044 0.000350 -0.000330 0.001583 -0.000052 0.000012 5 C -0.000044 -0.000037 0.000067 -0.000168 0.000004 -0.000001 6 C 0.000053 0.000014 -0.000017 0.000027 -0.000002 0.000001 7 C -0.000155 -0.003312 0.000018 0.000183 -0.000454 -0.001347 8 O 0.000060 -0.000139 -0.000001 0.000002 -0.000009 -0.000199 9 C 0.000065 -0.000411 -0.000005 0.000016 -0.000078 -0.000100 10 C 0.001747 -0.001270 -0.000035 0.000172 0.000407 0.000338 11 C 0.020429 -0.018380 -0.005237 0.002533 -0.002220 0.001955 12 C -0.069139 -0.108214 -0.010387 -0.021122 0.021351 -0.007622 13 O 0.007734 -0.003436 0.000177 -0.000003 -0.000140 -0.000050 14 H -0.000003 0.000004 0.000000 0.000001 0.000000 0.000002 15 H 0.000459 0.000036 -0.000185 0.000033 -0.000007 0.000001 16 H -0.000001 -0.000000 0.000000 -0.000001 0.000000 -0.000000 17 H 0.000204 0.000165 -0.000014 0.000003 -0.000169 0.000014 18 H 0.000130 0.000390 -0.000038 0.000018 0.000052 0.000051 19 H -0.000001 -0.000039 0.000000 -0.000001 -0.000003 -0.000028 20 H 0.001128 -0.006133 -0.000214 0.000009 0.000049 0.000404 21 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000005 0.000106 -0.000001 0.000000 0.000027 0.000175 23 H -0.010175 0.010760 -0.000446 0.002576 -0.000918 0.000107 24 C 0.023431 0.227769 0.244347 -0.070490 0.089239 -0.020430 25 C 5.463186 0.125202 0.072982 0.447346 -0.168793 0.006772 26 C 0.125202 5.315273 -0.199512 0.020412 0.208113 0.406987 27 C 0.072982 -0.199512 5.475214 -0.068632 0.170550 -0.001073 28 H 0.447346 0.020412 -0.068632 0.518865 -0.009405 0.000006 29 C -0.168793 0.208113 0.170550 -0.009405 5.346067 -0.010607 30 H 0.006772 0.406987 -0.001073 0.000006 -0.010607 0.462956 31 C 0.217379 0.191365 0.069215 0.029500 0.135643 0.002723 32 H -0.041918 -0.007806 0.452510 -0.009136 0.018156 0.000042 33 H -0.001753 -0.025175 0.005857 -0.000025 0.432929 -0.002956 34 H -0.002423 -0.000696 0.002139 -0.002157 0.000323 -0.000007 35 Cl -0.053697 -0.000713 0.024147 0.035691 0.001114 -0.000011 36 H -0.000174 0.001225 -0.000010 -0.000007 0.000054 0.000363 37 O 0.001052 0.013575 -0.048904 -0.000144 -0.081928 -0.000057 38 C -0.000145 -0.005552 0.001496 0.000029 -0.007979 -0.000054 39 H 0.000116 0.000507 -0.001118 0.000000 -0.000883 0.000002 40 H -0.000288 -0.002338 0.002308 -0.000002 0.004070 -0.000023 41 H -0.000171 -0.001622 0.001673 -0.000002 0.003893 -0.000008 31 32 33 34 35 36 1 C -0.000004 0.000000 0.000000 0.001379 -0.000572 0.002050 2 C 0.000069 -0.000004 0.000000 0.008709 0.001096 -0.063031 3 C 0.000037 -0.000002 -0.000001 -0.028074 -0.007272 0.000109 4 C 0.000038 -0.000004 -0.000000 -0.015358 -0.005864 0.000727 5 C -0.000004 0.000001 0.000000 0.004782 -0.006591 -0.000452 6 C 0.000001 -0.000000 -0.000000 -0.001014 0.000703 0.000430 7 C 0.000016 -0.000001 0.000003 -0.004991 0.000948 0.382449 8 O -0.000000 -0.000000 0.000000 -0.000002 -0.000000 -0.022686 9 C -0.000001 0.000000 0.000001 -0.000009 0.000002 0.003437 10 C 0.000093 -0.000002 -0.000009 -0.000019 0.000003 0.008638 11 C 0.000814 -0.000006 0.000094 -0.000749 0.000725 0.000220 12 C -0.009232 -0.000447 -0.000475 0.005003 -0.014670 -0.003197 13 O 0.000127 -0.000004 0.000000 0.319009 -0.052939 0.007758 14 H -0.000000 0.000000 -0.000000 0.000040 -0.000002 0.000807 15 H 0.000013 -0.000004 -0.000000 -0.000459 0.041961 0.000087 16 H -0.000000 0.000000 0.000000 -0.000002 -0.000201 0.000000 17 H -0.000006 0.000000 0.000002 -0.000001 0.000000 -0.000399 18 H 0.000009 -0.000000 -0.000000 0.000007 -0.000002 0.000062 19 H -0.000000 -0.000000 0.000000 -0.000001 0.000000 -0.001230 20 H -0.000040 -0.000000 0.000043 -0.000103 0.000007 -0.009731 21 H 0.000000 -0.000000 -0.000000 -0.000009 0.000003 0.000014 22 H 0.000001 -0.000000 -0.000000 0.000001 -0.000000 0.000910 23 H 0.000245 -0.000065 0.000004 -0.000596 0.000001 0.000513 24 C -0.211646 0.017449 0.009099 0.001533 0.018646 0.001000 25 C 0.217379 -0.041918 -0.001753 -0.002423 -0.053697 -0.000174 26 C 0.191365 -0.007806 -0.025175 -0.000696 -0.000713 0.001225 27 C 0.069215 0.452510 0.005857 0.002139 0.024147 -0.000010 28 H 0.029500 -0.009136 -0.000025 -0.002157 0.035691 -0.000007 29 C 0.135643 0.018156 0.432929 0.000323 0.001114 0.000054 30 H 0.002723 0.000042 -0.002956 -0.000007 -0.000011 0.000363 31 C 5.044618 -0.079172 -0.039828 -0.000607 -0.004054 0.000005 32 H -0.079172 0.486165 0.000021 0.000049 0.001090 0.000000 33 H -0.039828 0.000021 0.469679 0.000002 0.000008 -0.000002 34 H -0.000607 0.000049 0.000002 0.394898 0.087691 0.000161 35 Cl -0.004054 0.001090 0.000008 0.087691 17.753960 0.000020 36 H 0.000005 0.000000 -0.000002 0.000161 0.000020 0.569338 37 O 0.405823 0.010517 -0.007678 0.000000 0.000003 0.000000 38 C -0.054288 -0.000469 0.003385 -0.000000 -0.000004 0.000000 39 H 0.003111 -0.000213 -0.000496 -0.000000 0.000000 0.000000 40 H -0.007633 0.000154 0.001242 0.000000 0.000000 0.000000 41 H -0.007939 0.000128 0.001198 -0.000000 -0.000000 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 0.000000 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 8 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 9 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 C -0.000000 0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000001 -0.000000 -0.000000 0.000001 12 C 0.000050 0.000059 -0.000001 0.000005 -0.000001 13 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 -0.000000 0.000000 16 H 0.000000 -0.000000 0.000000 0.000000 0.000000 17 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 -0.000000 0.000000 0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 24 C -0.002075 0.000568 -0.000079 0.000313 0.000221 25 C 0.001052 -0.000145 0.000116 -0.000288 -0.000171 26 C 0.013575 -0.005552 0.000507 -0.002338 -0.001622 27 C -0.048904 0.001496 -0.001118 0.002308 0.001673 28 H -0.000144 0.000029 0.000000 -0.000002 -0.000002 29 C -0.081928 -0.007979 -0.000883 0.004070 0.003893 30 H -0.000057 -0.000054 0.000002 -0.000023 -0.000008 31 C 0.405823 -0.054288 0.003111 -0.007633 -0.007939 32 H 0.010517 -0.000469 -0.000213 0.000154 0.000128 33 H -0.007678 0.003385 -0.000496 0.001242 0.001198 34 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl 0.000003 -0.000004 0.000000 0.000000 -0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.807463 0.229683 -0.027080 -0.036280 -0.035914 38 C 0.229683 4.764319 0.404158 0.409274 0.409723 39 H -0.027080 0.404158 0.516446 -0.018651 -0.018567 40 H -0.036280 0.409274 -0.018651 0.538528 -0.031402 41 H -0.035914 0.409723 -0.018567 -0.031402 0.537083 Mulliken charges: 1 1 C -0.180935 2 C -0.041098 3 C 0.122989 4 C -0.165422 5 C -0.148582 6 C -0.173956 7 C 0.240843 8 O -0.375095 9 C 0.002022 10 C -0.174051 11 C 0.039554 12 C 0.064842 13 O -0.390891 14 H 0.147315 15 H 0.107326 16 H 0.148460 17 H 0.112630 18 H 0.104663 19 H 0.094607 20 H 0.081375 21 H 0.145607 22 H 0.101901 23 H 0.173720 24 C -0.004412 25 C -0.039655 26 C -0.138781 27 C -0.186104 28 H 0.122461 29 C -0.148229 30 H 0.161749 31 C 0.313612 32 H 0.152972 33 H 0.154831 34 H 0.231550 35 Cl -0.821228 36 H 0.120539 37 O -0.228103 38 C -0.154203 39 H 0.142747 40 H 0.140723 41 H 0.141708 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033620 2 C -0.041098 3 C 0.122989 4 C -0.058095 5 C -0.000122 6 C -0.028349 7 C 0.361382 8 O -0.375095 9 C 0.198530 10 C 0.043241 11 C 0.120929 12 C 0.238562 13 O -0.159341 24 C -0.004412 25 C 0.082806 26 C 0.022968 27 C -0.033132 29 C 0.006602 31 C 0.313612 35 Cl -0.821228 37 O -0.228103 38 C 0.270974 Electronic spatial extent (au): = 8887.0783 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.8323 Y= 17.1947 Z= 2.3296 Tot= 19.4704 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.7020 YY= -182.2380 ZZ= -136.9349 XY= -13.5416 XZ= 15.4311 YZ= -6.5057 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 48.5896 YY= -46.9464 ZZ= -1.6433 XY= -13.5416 XZ= 15.4311 YZ= -6.5057 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -369.4672 YYY= 444.2169 ZZZ= 19.3040 XYY= 32.7812 XXY= 95.6776 XXZ= -1.6304 XZZ= -31.4046 YZZ= 63.5858 YYZ= 31.5005 XYZ= 18.1431 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5959.2926 YYYY= -4169.7648 ZZZZ= -564.6542 XXXY= -169.4250 XXXZ= 422.5910 YYYX= -141.4030 YYYZ= 38.7768 ZZZX= -32.2169 ZZZY= 97.0885 XXYY= -1856.6372 XXZZ= -1429.5413 YYZZ= -654.7507 XXYZ= -9.8672 YYXZ= 29.2382 ZZXY= -2.8149 N-N= 1.897629211133D+03 E-N=-7.040627057863D+03 KE= 1.378347602914D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 600.619 30.797 368.581 29.561 -37.117 280.246 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 53852 LenP2D= 109208. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001148 0.000000466 -0.000009234 2 6 0.000003631 -0.000002656 0.000000571 3 6 0.000002649 -0.000000730 0.000003901 4 6 0.000009832 0.000003765 0.000004709 5 6 0.000005413 0.000006633 -0.000004692 6 6 0.000004165 0.000003352 -0.000008492 7 6 -0.000002647 -0.000001435 -0.000002013 8 8 -0.000016517 0.000018644 0.000020068 9 6 0.000015608 0.000000136 -0.000005608 10 6 0.000001184 -0.000006932 0.000003023 11 6 -0.000001441 -0.000001507 0.000004374 12 6 -0.000004507 -0.000002355 0.000002935 13 8 0.000003550 -0.000009412 0.000012580 14 1 -0.000001197 -0.000002416 -0.000010844 15 1 0.000010556 0.000003520 0.000007122 16 1 0.000009874 0.000008059 -0.000004388 17 1 0.000004516 -0.000006590 0.000005866 18 1 0.000000323 -0.000007555 0.000001607 19 1 -0.000013077 -0.000022027 -0.000014462 20 1 -0.000000019 -0.000001131 0.000007382 21 1 0.000002415 0.000006187 -0.000015191 22 1 0.000016955 -0.000022665 0.000020618 23 1 -0.000005556 -0.000003518 0.000001349 24 6 -0.000003934 -0.000001992 -0.000000500 25 6 -0.000006115 -0.000001849 -0.000004305 26 6 -0.000001955 0.000000217 0.000000147 27 6 -0.000006912 0.000001555 -0.000006064 28 1 -0.000008262 -0.000004622 -0.000004997 29 6 -0.000001371 0.000002805 -0.000001544 30 1 -0.000000030 0.000000169 0.000002676 31 6 -0.000003979 0.000003098 -0.000004557 32 1 -0.000007545 0.000000569 -0.000008720 33 1 0.000001296 0.000004682 -0.000000403 34 1 0.000004814 -0.000000709 0.000010077 35 17 0.000008443 -0.000005212 0.000018692 36 1 -0.000006512 -0.000003328 0.000002632 37 8 -0.000004596 0.000006963 -0.000008116 38 6 -0.000001959 0.000009988 -0.000004031 39 1 -0.000002581 0.000011202 -0.000006387 40 1 -0.000001195 0.000005316 -0.000002586 41 1 -0.000002170 0.000011313 -0.000003194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022665 RMS 0.000007544 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 40 Point Number: 86 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09974 NET REACTION COORDINATE UP TO THIS POINT = 8.59200 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000837 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.281999 -0.418230 0.174707 2 6 0 2.972325 -0.288905 -0.277876 3 6 0 2.186773 -1.436929 -0.356671 4 6 0 2.674080 -2.689031 -0.005404 5 6 0 3.991002 -2.796042 0.423960 6 6 0 4.792112 -1.663166 0.522332 7 6 0 2.404454 1.029514 -0.725334 8 8 0 3.122409 2.100259 -0.121395 9 6 0 2.227311 3.200319 0.025675 10 6 0 0.910651 2.562727 0.448100 11 6 0 0.886056 1.284421 -0.423042 12 6 0 0.177098 0.184699 0.273625 13 8 0 0.877993 -1.248993 -0.757012 14 1 0 4.896594 0.465982 0.252926 15 1 0 2.028155 -3.552087 -0.069651 16 1 0 4.385182 -3.766368 0.692688 17 1 0 0.043840 3.193576 0.268915 18 1 0 0.944034 2.309250 1.507703 19 1 0 2.647579 3.874875 0.767442 20 1 0 0.389445 1.503135 -1.363691 21 1 0 5.812425 -1.748147 0.869355 22 1 0 2.117442 3.734416 -0.924514 23 1 0 0.658800 -0.162659 1.180396 24 6 0 -1.249452 0.049810 0.268832 25 6 0 -1.866474 -0.664835 1.315992 26 6 0 -2.064783 0.591771 -0.737279 27 6 0 -3.229641 -0.814903 1.365234 28 1 0 -1.251312 -1.098153 2.092326 29 6 0 -3.435332 0.436247 -0.707631 30 1 0 -1.625651 1.136255 -1.559861 31 6 0 -4.029164 -0.270082 0.348646 32 1 0 -3.706867 -1.356994 2.168629 33 1 0 -4.035791 0.859594 -1.496479 34 1 0 0.287531 -2.106051 -0.662006 35 17 0 -0.768140 -3.586409 -0.578648 36 1 0 2.516939 1.094906 -1.813996 37 8 0 -5.348465 -0.474634 0.468217 38 6 0 -6.229067 0.042416 -0.534716 39 1 0 -7.227227 -0.249673 -0.226239 40 1 0 -6.162159 1.129153 -0.585441 41 1 0 -6.002703 -0.391039 -1.508817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391691 0.000000 3 C 2.389578 1.393292 0.000000 4 C 2.788258 2.433885 1.388746 0.000000 5 C 2.408484 2.795713 2.389941 1.389276 0.000000 6 C 1.389577 2.416723 2.758917 2.411838 1.390993 7 C 2.535983 1.503636 2.503325 3.797179 4.298009 8 O 2.788388 2.398982 3.666397 4.811626 5.002562 9 C 4.163875 3.580765 4.653161 5.906354 6.263033 10 C 4.508530 3.592958 4.274739 5.558445 6.181064 11 C 3.845615 2.617049 3.016955 4.377187 5.196949 12 C 4.150123 2.888208 2.658146 3.817211 4.842858 13 O 3.625675 2.353203 1.381483 2.421683 3.671359 14 H 1.079665 2.134108 3.366870 3.867869 3.389712 15 H 3.867891 3.403406 2.140428 1.079913 2.160561 16 H 3.389540 3.876972 3.370526 2.139126 1.081261 17 H 5.569202 4.582868 5.140535 6.449688 7.174932 18 H 4.511988 3.748689 4.365106 5.501397 6.043387 19 H 4.631783 4.305254 5.448967 6.609301 6.813508 20 H 4.605463 3.325909 3.590049 4.963744 5.886410 21 H 2.143226 3.392889 3.839968 3.391117 2.148032 22 H 4.810204 4.163662 5.202890 6.512701 6.926434 23 H 3.768859 2.737680 2.514168 3.442387 4.313985 24 C 5.552015 4.270483 3.795957 4.792761 5.965341 25 C 6.258360 5.108397 4.452274 5.143937 6.296649 26 C 6.491029 5.134111 4.726120 5.810002 7.035501 27 C 7.615737 6.437459 5.717466 6.343889 7.546430 28 H 5.895514 4.910381 4.234711 4.726527 5.757441 29 C 7.814464 6.462863 5.936331 6.898217 8.177935 30 H 6.350234 4.981561 4.754315 5.961278 7.137597 31 C 8.314303 7.029490 6.363715 7.135134 8.408877 32 H 8.287278 7.192900 6.412372 6.871479 8.023211 33 H 8.579704 7.205396 6.730043 7.735529 9.026692 34 H 4.416402 3.264613 2.036682 2.542953 3.920601 35 Cl 6.009060 4.995505 3.660744 3.603161 4.927406 36 H 3.059405 2.117067 2.939897 4.196889 4.724488 37 O 9.635101 8.356237 7.641090 8.336012 9.623749 38 C 10.545046 9.210937 8.546726 9.327754 10.650151 39 H 11.517442 10.199759 9.489467 10.199761 11.521954 40 H 10.585493 9.249015 8.737378 9.643344 10.932188 41 H 10.421617 9.059624 8.335997 9.100966 10.459150 6 7 8 9 10 6 C 0.000000 7 C 3.808950 0.000000 8 O 4.167212 1.423621 0.000000 9 C 5.520721 2.303865 1.425821 0.000000 10 C 5.738416 2.441135 2.330253 1.522682 0.000000 11 C 4.983901 1.569042 2.399554 2.381382 1.547114 12 C 4.977430 2.583166 3.535572 3.654972 2.494707 13 O 4.138669 2.742750 4.081532 4.714831 3.997821 14 H 2.148666 2.735931 2.441046 3.827965 4.508012 15 H 3.399695 4.643553 5.757524 6.756015 6.237614 16 H 2.148970 5.379084 6.055959 7.323664 7.224240 17 H 6.796929 3.353237 3.290178 2.196987 1.086940 18 H 5.617717 2.959224 2.728178 2.153419 1.090011 19 H 5.943820 3.222355 2.040774 1.087138 2.200143 20 H 5.741604 2.166121 3.060874 2.861559 2.162632 21 H 1.081057 4.676825 4.798750 6.168643 6.541291 22 H 6.195249 2.727370 2.079767 1.095532 2.171007 23 H 4.446216 2.846119 3.589544 3.886287 2.833270 24 C 6.284827 3.911422 4.844563 4.698161 3.318574 25 C 6.779626 5.027789 5.882243 5.776107 4.345436 26 C 7.327234 4.490639 5.437077 5.080225 3.760718 27 C 8.110398 6.286126 7.145403 6.906139 5.421396 28 H 6.269536 5.082400 5.853190 5.903281 4.558465 29 C 8.579696 5.869871 6.790919 6.343765 4.974455 30 H 7.304791 4.116987 5.053965 4.649688 3.535472 31 C 8.932287 6.650851 7.548805 7.161806 5.695302 32 H 8.662371 7.170683 7.989732 7.783047 6.296499 33 H 9.400627 6.488474 7.393912 6.857287 5.581159 34 H 4.678681 3.783800 5.101161 5.691504 4.839226 35 Cl 5.985601 5.603000 6.905335 7.442957 6.456348 36 H 4.271043 1.096410 2.059667 2.810878 3.138748 37 O 10.210134 7.987164 8.873186 8.431697 6.957191 38 C 11.202355 8.691858 9.584136 9.044154 7.635016 39 H 12.125297 9.729065 10.613584 10.067482 8.636515 40 H 11.358708 8.568335 9.346742 8.662932 7.290266 41 H 11.057663 8.562250 9.560292 9.109646 7.768444 11 12 13 14 15 11 C 0.000000 12 C 1.482348 0.000000 13 O 2.555345 1.899721 0.000000 14 H 4.148637 4.727916 4.484447 0.000000 15 H 4.982076 4.184234 2.664503 4.947411 0.000000 16 H 6.244934 5.787444 4.554029 4.285758 2.486494 17 H 2.198410 3.011831 4.635165 5.566798 7.039609 18 H 2.186644 2.573880 4.218340 4.538153 6.165926 19 H 3.351219 4.468169 5.631111 4.116229 7.499611 20 H 1.085946 2.112858 2.860235 4.899339 5.469477 21 H 5.927552 5.987294 5.219467 2.474086 4.296118 22 H 2.787519 4.219119 5.137962 4.448900 7.337022 23 H 2.171796 1.083941 2.231976 4.383410 3.863415 24 C 2.561903 1.432922 2.695416 6.160141 4.881694 25 C 3.794767 2.446308 3.488651 6.938872 5.042258 26 C 3.047287 2.492722 3.471128 7.032573 5.862544 27 C 4.954196 3.714389 4.643816 8.301421 6.098811 28 H 4.070881 2.644567 3.560255 6.605047 4.631505 29 C 4.413024 3.751772 4.631117 8.387165 6.794374 30 H 2.760975 2.741721 3.549959 6.802583 6.127934 31 C 5.212616 4.231441 5.124543 8.956567 6.902003 32 H 5.898201 4.588359 5.439851 9.000705 6.535963 33 H 5.055425 4.619220 5.397984 9.110590 7.633493 34 H 3.451179 2.476920 1.045094 5.356857 2.339162 35 Cl 5.146413 3.980088 2.864451 7.014456 2.842450 36 H 2.151847 3.265194 3.049134 3.214105 4.987604 37 O 6.538950 5.568163 6.392934 10.290400 8.010901 38 C 7.223574 6.458530 7.226857 11.161546 9.017675 39 H 8.259391 7.433881 8.183823 12.154374 9.828152 40 H 7.051795 6.466542 7.432951 11.110295 9.447820 41 H 7.172243 6.457439 6.974617 11.073974 8.749749 16 17 18 19 20 16 H 0.000000 17 H 8.213870 0.000000 18 H 7.029857 1.768326 0.000000 19 H 7.836673 2.737180 2.429245 0.000000 20 H 6.925480 2.375381 3.033528 3.907179 0.000000 21 H 2.478195 7.619562 6.369552 6.453295 6.705672 22 H 8.001234 2.452877 3.053468 1.778621 2.856127 23 H 5.206774 3.531754 2.509746 4.519674 3.052835 24 C 6.818502 3.399393 3.383971 5.483301 2.731898 25 C 7.006513 4.430915 4.096449 6.425461 4.119462 26 C 7.914558 3.496871 4.128276 5.937113 2.691879 27 C 8.194449 5.290133 5.215381 7.542751 5.090984 28 H 6.391277 4.839544 4.095329 6.456599 4.626319 29 C 8.987953 4.545453 5.253065 7.141555 4.024622 30 H 8.077116 3.219347 4.170030 5.583626 2.057595 31 C 9.118311 5.347209 5.720932 7.869876 5.059694 32 H 8.571157 6.195515 5.958947 8.349537 6.118611 33 H 9.854175 5.020705 5.993770 7.673636 4.473756 34 H 4.624132 5.386283 4.963217 6.586701 3.678175 35 Cl 5.310876 6.880834 6.484073 8.315639 5.278234 36 H 5.779774 3.854756 3.870703 3.795934 2.212612 37 O 10.277635 6.524756 6.958886 9.107387 6.339643 38 C 11.343528 7.065763 7.795088 9.755932 6.828295 39 H 12.167975 8.060370 8.736370 10.747609 7.898091 40 H 11.698126 6.595922 7.501457 9.326348 6.608256 41 H 11.142156 7.250551 8.040405 9.909933 6.668472 21 22 23 24 25 21 H 0.000000 22 H 6.850501 0.000000 23 H 5.400960 4.663205 0.000000 24 C 7.311866 5.131898 2.125446 0.000000 25 C 7.767789 6.343884 2.578290 1.409957 0.000000 26 C 8.372986 5.234718 3.415340 1.403832 2.415431 27 C 9.103615 7.384480 3.947096 2.423009 1.372287 28 H 7.198231 6.618425 2.314150 2.154751 1.081149 29 C 9.632210 6.462062 4.548104 2.425053 2.787247 30 H 8.339415 4.600527 3.796696 2.160094 3.401831 31 C 9.965575 7.445649 4.762390 2.799196 2.401836 32 H 9.615510 8.331420 4.632720 3.409870 2.143157 33 H 10.458721 6.815718 5.499986 3.396433 3.865206 34 H 5.744355 6.126054 2.703527 2.806512 3.260263 35 Cl 6.984250 7.876591 4.105175 3.764568 3.651246 36 H 5.113077 2.813856 3.741728 4.429006 5.666376 37 O 11.240472 8.683062 6.057373 4.137234 3.588755 38 C 12.254594 9.134934 7.101154 5.044037 4.791403 39 H 13.171115 10.182504 8.010969 6.005712 5.593614 40 H 12.401046 8.686435 7.163270 5.101907 5.028593 41 H 12.128260 9.126749 7.187465 5.093896 5.016264 26 27 28 29 30 26 C 0.000000 27 C 2.784993 0.000000 28 H 3.394737 2.126660 0.000000 29 C 1.379664 2.429908 3.868344 0.000000 30 H 1.079788 3.864710 4.297811 2.119258 0.000000 31 C 2.404333 1.403395 3.382689 1.402589 3.375953 32 H 3.865026 1.080301 2.470339 3.400341 4.944633 33 H 2.129081 3.412216 4.946273 1.077987 2.426795 34 H 3.580124 4.259961 3.312135 4.508333 3.870265 35 Cl 4.377629 4.185561 3.682252 4.828283 4.899149 36 H 4.733353 6.839448 5.853936 6.089943 4.150583 37 O 3.656913 2.325905 4.451199 2.423304 4.535131 38 C 4.205245 3.652583 5.742847 2.826652 4.841369 39 H 5.255476 4.339696 6.465851 3.883387 5.922584 40 H 4.135254 4.022952 6.020610 2.816138 4.639984 41 H 4.131393 4.016180 6.003662 2.813840 4.636143 31 32 33 34 35 31 C 0.000000 32 H 2.144200 0.000000 33 H 2.163492 4.295867 0.000000 34 H 4.798547 4.952655 5.308720 0.000000 35 Cl 4.742592 4.599342 5.593470 1.820123 0.000000 36 H 7.027920 7.785170 6.564636 4.067366 5.850858 37 O 1.340408 2.522856 2.713542 5.975230 5.635464 38 C 2.391141 3.953216 2.530461 6.862810 6.556831 39 H 3.249388 4.399374 3.609605 7.752910 7.278586 40 H 2.716624 4.449078 2.328968 7.216017 7.164637 41 H 2.712869 4.441570 2.330875 6.574602 6.202924 36 37 38 39 40 36 H 0.000000 37 O 8.338856 0.000000 38 C 8.901512 1.431319 0.000000 39 H 9.963816 2.015595 1.084803 0.000000 40 H 8.765686 2.084329 1.089976 1.778921 0.000000 41 H 8.653639 2.084149 1.089953 1.778890 1.785786 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4166047 0.1595842 0.1229172 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1921.2670029640 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1921.1751305842 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54060 LenP2D= 109773. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.82D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.028555 0.065874 0.118936 Rot= 0.999311 -0.036670 -0.000591 0.005630 Ang= -4.25 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26444883. Iteration 1 A*A^-1 deviation from unit magnitude is 1.18D-14 for 2963. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2968 2920. Iteration 1 A^-1*A deviation from unit magnitude is 1.15D-14 for 2963. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1233 626. Error on total polarization charges = 0.01948 SCF Done: E(RB3LYP) = -1383.68415410 A.U. after 14 cycles NFock= 14 Conv=0.65D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.47333191D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.42862 -19.19762 -19.18396 -19.14492 -10.27372 Alpha occ. eigenvalues -- -10.26680 -10.25009 -10.24758 -10.23155 -10.22696 Alpha occ. eigenvalues -- -10.20935 -10.20690 -10.20410 -10.20332 -10.19624 Alpha occ. eigenvalues -- -10.19447 -10.19058 -10.19044 -10.18568 -10.18515 Alpha occ. eigenvalues -- -10.18491 -10.18079 -9.36181 -7.11848 -7.11719 Alpha occ. eigenvalues -- -7.11713 -1.09539 -1.08802 -1.05934 -0.89198 Alpha occ. eigenvalues -- -0.87218 -0.84592 -0.79604 -0.79069 -0.77982 Alpha occ. eigenvalues -- -0.75596 -0.74555 -0.72837 -0.72252 -0.68570 Alpha occ. eigenvalues -- -0.64801 -0.64628 -0.62909 -0.61367 -0.60749 Alpha occ. eigenvalues -- -0.57858 -0.56233 -0.55652 -0.53489 -0.52261 Alpha occ. eigenvalues -- -0.50967 -0.50151 -0.49598 -0.48818 -0.48165 Alpha occ. eigenvalues -- -0.47374 -0.46810 -0.45811 -0.45067 -0.44541 Alpha occ. eigenvalues -- -0.44200 -0.43466 -0.42457 -0.41413 -0.40917 Alpha occ. eigenvalues -- -0.40495 -0.39353 -0.38365 -0.37506 -0.37373 Alpha occ. eigenvalues -- -0.36578 -0.36146 -0.35362 -0.35002 -0.34572 Alpha occ. eigenvalues -- -0.33839 -0.28650 -0.28067 -0.27478 -0.26691 Alpha occ. eigenvalues -- -0.26168 -0.26013 -0.25831 -0.24458 Alpha virt. eigenvalues -- -0.09382 -0.03375 -0.02809 -0.01427 0.01220 Alpha virt. eigenvalues -- 0.03109 0.04433 0.04535 0.05478 0.05729 Alpha virt. eigenvalues -- 0.06357 0.07357 0.07618 0.08588 0.09047 Alpha virt. eigenvalues -- 0.09437 0.09944 0.10034 0.10666 0.11412 Alpha virt. eigenvalues -- 0.11600 0.11847 0.12236 0.12403 0.12998 Alpha virt. eigenvalues -- 0.13446 0.13976 0.14152 0.14799 0.15132 Alpha virt. eigenvalues -- 0.16095 0.16994 0.17214 0.17803 0.18146 Alpha virt. eigenvalues -- 0.18908 0.19121 0.19482 0.19856 0.20454 Alpha virt. eigenvalues -- 0.20743 0.21196 0.21929 0.22173 0.22367 Alpha virt. eigenvalues -- 0.22841 0.23012 0.23987 0.24173 0.24437 Alpha virt. eigenvalues -- 0.24720 0.25328 0.25900 0.26732 0.27119 Alpha virt. eigenvalues -- 0.27732 0.28343 0.28791 0.29335 0.29554 Alpha virt. eigenvalues -- 0.29949 0.30873 0.31286 0.31554 0.32190 Alpha virt. eigenvalues -- 0.32555 0.32873 0.33006 0.33548 0.34124 Alpha virt. eigenvalues -- 0.34360 0.34865 0.35733 0.35870 0.36160 Alpha virt. eigenvalues -- 0.36629 0.36853 0.37091 0.37621 0.38321 Alpha virt. eigenvalues -- 0.38508 0.39030 0.39240 0.39665 0.39820 Alpha virt. eigenvalues -- 0.40204 0.40929 0.41044 0.41534 0.41597 Alpha virt. eigenvalues -- 0.42016 0.42271 0.42915 0.43362 0.43565 Alpha virt. eigenvalues -- 0.43727 0.43870 0.44480 0.44713 0.44992 Alpha virt. eigenvalues -- 0.45454 0.45814 0.46280 0.46443 0.46659 Alpha virt. eigenvalues -- 0.46865 0.47273 0.47998 0.48735 0.49264 Alpha virt. eigenvalues -- 0.49521 0.49868 0.50266 0.50297 0.51051 Alpha virt. eigenvalues -- 0.51624 0.52402 0.52721 0.53256 0.54011 Alpha virt. eigenvalues -- 0.55014 0.55533 0.57037 0.57943 0.58833 Alpha virt. eigenvalues -- 0.59312 0.59461 0.59938 0.61172 0.61284 Alpha virt. eigenvalues -- 0.61716 0.61870 0.62673 0.62863 0.63621 Alpha virt. eigenvalues -- 0.63969 0.64467 0.64521 0.66080 0.66225 Alpha virt. eigenvalues -- 0.66376 0.66720 0.67482 0.68036 0.68774 Alpha virt. eigenvalues -- 0.69435 0.69683 0.70531 0.71046 0.71798 Alpha virt. eigenvalues -- 0.72361 0.72436 0.72701 0.73804 0.73929 Alpha virt. eigenvalues -- 0.75091 0.75445 0.75871 0.76758 0.77460 Alpha virt. eigenvalues -- 0.77879 0.78537 0.79418 0.80132 0.80317 Alpha virt. eigenvalues -- 0.81056 0.81647 0.82328 0.82808 0.83215 Alpha virt. eigenvalues -- 0.83846 0.85083 0.85292 0.86064 0.86244 Alpha virt. eigenvalues -- 0.86898 0.87062 0.87784 0.88160 0.88889 Alpha virt. eigenvalues -- 0.89856 0.90039 0.91499 0.91985 0.92653 Alpha virt. eigenvalues -- 0.93131 0.93811 0.94676 0.94981 0.95502 Alpha virt. eigenvalues -- 0.96281 0.96557 0.97205 0.97494 0.98508 Alpha virt. eigenvalues -- 0.98747 0.98851 0.99557 1.00606 1.00941 Alpha virt. eigenvalues -- 1.01205 1.02390 1.03021 1.03430 1.03718 Alpha virt. eigenvalues -- 1.04672 1.05493 1.05689 1.05986 1.06459 Alpha virt. eigenvalues -- 1.07133 1.08141 1.08437 1.09019 1.09499 Alpha virt. eigenvalues -- 1.10421 1.11632 1.12051 1.13408 1.13831 Alpha virt. eigenvalues -- 1.14297 1.14997 1.15246 1.15974 1.16732 Alpha virt. eigenvalues -- 1.17185 1.17994 1.18618 1.19222 1.19533 Alpha virt. eigenvalues -- 1.20354 1.21280 1.21579 1.22156 1.22990 Alpha virt. eigenvalues -- 1.23598 1.24214 1.24678 1.25330 1.25938 Alpha virt. eigenvalues -- 1.26308 1.27342 1.28035 1.28646 1.29242 Alpha virt. eigenvalues -- 1.29928 1.30240 1.30667 1.31297 1.31962 Alpha virt. eigenvalues -- 1.32562 1.33159 1.33368 1.33900 1.34882 Alpha virt. eigenvalues -- 1.35644 1.36483 1.36752 1.37211 1.38305 Alpha virt. eigenvalues -- 1.38650 1.38858 1.38962 1.39978 1.40364 Alpha virt. eigenvalues -- 1.40888 1.40974 1.41619 1.42174 1.42274 Alpha virt. eigenvalues -- 1.43485 1.43735 1.45073 1.45713 1.46252 Alpha virt. eigenvalues -- 1.46448 1.47506 1.47625 1.48311 1.49121 Alpha virt. eigenvalues -- 1.49645 1.50814 1.51309 1.51859 1.52308 Alpha virt. eigenvalues -- 1.53040 1.53191 1.53803 1.54210 1.55237 Alpha virt. eigenvalues -- 1.56217 1.56431 1.57189 1.57601 1.58353 Alpha virt. eigenvalues -- 1.58869 1.59497 1.60525 1.60740 1.62159 Alpha virt. eigenvalues -- 1.62871 1.63083 1.64005 1.65164 1.66285 Alpha virt. eigenvalues -- 1.66778 1.67348 1.67900 1.68503 1.68970 Alpha virt. eigenvalues -- 1.70172 1.70782 1.71561 1.73085 1.73497 Alpha virt. eigenvalues -- 1.74419 1.76008 1.76450 1.77011 1.78747 Alpha virt. eigenvalues -- 1.79651 1.80429 1.80954 1.81382 1.82409 Alpha virt. eigenvalues -- 1.83210 1.84882 1.85505 1.86207 1.87007 Alpha virt. eigenvalues -- 1.88628 1.89383 1.89956 1.90556 1.92023 Alpha virt. eigenvalues -- 1.92329 1.92780 1.93447 1.93607 1.95905 Alpha virt. eigenvalues -- 1.96615 1.97635 1.98389 1.99142 1.99981 Alpha virt. eigenvalues -- 2.00359 2.01517 2.02263 2.03007 2.03802 Alpha virt. eigenvalues -- 2.04848 2.06464 2.06694 2.08274 2.09439 Alpha virt. eigenvalues -- 2.10640 2.11083 2.13193 2.13620 2.14473 Alpha virt. eigenvalues -- 2.15066 2.15731 2.16290 2.16416 2.16821 Alpha virt. eigenvalues -- 2.18038 2.18525 2.19056 2.19187 2.20137 Alpha virt. eigenvalues -- 2.21397 2.21908 2.22879 2.23915 2.25381 Alpha virt. eigenvalues -- 2.25474 2.26345 2.27760 2.28135 2.29138 Alpha virt. eigenvalues -- 2.30609 2.31021 2.31592 2.32686 2.34136 Alpha virt. eigenvalues -- 2.34813 2.35153 2.36598 2.36857 2.38158 Alpha virt. eigenvalues -- 2.39406 2.39932 2.40921 2.41475 2.43506 Alpha virt. eigenvalues -- 2.44098 2.45127 2.46122 2.48325 2.49298 Alpha virt. eigenvalues -- 2.50772 2.51939 2.54034 2.54806 2.55248 Alpha virt. eigenvalues -- 2.56233 2.57201 2.58581 2.59068 2.60573 Alpha virt. eigenvalues -- 2.62081 2.62863 2.64139 2.65009 2.65446 Alpha virt. eigenvalues -- 2.66236 2.67640 2.68592 2.68677 2.69452 Alpha virt. eigenvalues -- 2.70452 2.70688 2.71683 2.71894 2.72354 Alpha virt. eigenvalues -- 2.72933 2.73430 2.74657 2.75111 2.75762 Alpha virt. eigenvalues -- 2.76863 2.77471 2.77607 2.78172 2.78516 Alpha virt. eigenvalues -- 2.79213 2.79432 2.80212 2.81098 2.81215 Alpha virt. eigenvalues -- 2.82255 2.83124 2.83927 2.84407 2.85040 Alpha virt. eigenvalues -- 2.85414 2.86414 2.86710 2.87512 2.87703 Alpha virt. eigenvalues -- 2.88336 2.89622 2.90028 2.90605 2.91124 Alpha virt. eigenvalues -- 2.92892 2.93310 2.93870 2.94622 2.94784 Alpha virt. eigenvalues -- 2.95409 2.96565 2.97004 2.97773 2.98781 Alpha virt. eigenvalues -- 2.99238 2.99876 3.00101 3.00712 3.01111 Alpha virt. eigenvalues -- 3.02074 3.02321 3.02643 3.03227 3.03865 Alpha virt. eigenvalues -- 3.04045 3.04803 3.05146 3.05909 3.05991 Alpha virt. eigenvalues -- 3.06706 3.07204 3.07491 3.07934 3.08067 Alpha virt. eigenvalues -- 3.09989 3.10616 3.11208 3.11926 3.12386 Alpha virt. eigenvalues -- 3.12625 3.13495 3.13813 3.14188 3.14914 Alpha virt. eigenvalues -- 3.15585 3.17084 3.17496 3.17622 3.18221 Alpha virt. eigenvalues -- 3.18256 3.19434 3.19873 3.19993 3.20761 Alpha virt. eigenvalues -- 3.21066 3.21633 3.22274 3.23202 3.23397 Alpha virt. eigenvalues -- 3.24454 3.25409 3.26205 3.26303 3.26888 Alpha virt. eigenvalues -- 3.27909 3.27934 3.28992 3.29309 3.29822 Alpha virt. eigenvalues -- 3.29980 3.30103 3.30956 3.31499 3.32795 Alpha virt. eigenvalues -- 3.33363 3.33869 3.34428 3.35103 3.35505 Alpha virt. eigenvalues -- 3.36044 3.36450 3.37746 3.38590 3.38706 Alpha virt. eigenvalues -- 3.39062 3.39729 3.40020 3.40939 3.41706 Alpha virt. eigenvalues -- 3.41962 3.43120 3.44033 3.44987 3.45292 Alpha virt. eigenvalues -- 3.46290 3.46710 3.47131 3.47622 3.47979 Alpha virt. eigenvalues -- 3.49249 3.49484 3.49929 3.51547 3.51723 Alpha virt. eigenvalues -- 3.51955 3.52114 3.53210 3.53928 3.54508 Alpha virt. eigenvalues -- 3.55619 3.56128 3.56739 3.57392 3.58501 Alpha virt. eigenvalues -- 3.58776 3.59767 3.60307 3.60942 3.61206 Alpha virt. eigenvalues -- 3.61800 3.62874 3.63647 3.64726 3.65386 Alpha virt. eigenvalues -- 3.66125 3.66560 3.67479 3.68165 3.69343 Alpha virt. eigenvalues -- 3.69631 3.70773 3.71455 3.72220 3.72777 Alpha virt. eigenvalues -- 3.73591 3.74816 3.74995 3.75301 3.76374 Alpha virt. eigenvalues -- 3.76638 3.77482 3.77800 3.78255 3.79259 Alpha virt. eigenvalues -- 3.79937 3.80120 3.80501 3.81284 3.82070 Alpha virt. eigenvalues -- 3.82752 3.83208 3.83848 3.84704 3.85157 Alpha virt. eigenvalues -- 3.86201 3.86447 3.87183 3.87309 3.87734 Alpha virt. eigenvalues -- 3.88394 3.89283 3.90513 3.91025 3.91516 Alpha virt. eigenvalues -- 3.92092 3.93776 3.93985 3.95041 3.95495 Alpha virt. eigenvalues -- 3.96283 3.97159 3.97717 3.98600 3.99104 Alpha virt. eigenvalues -- 4.00492 4.00793 4.01433 4.01613 4.02553 Alpha virt. eigenvalues -- 4.03151 4.04686 4.05061 4.06255 4.06805 Alpha virt. eigenvalues -- 4.07412 4.07790 4.08392 4.09497 4.10270 Alpha virt. eigenvalues -- 4.10571 4.11268 4.12059 4.12647 4.12885 Alpha virt. eigenvalues -- 4.13309 4.14927 4.15542 4.16613 4.17692 Alpha virt. eigenvalues -- 4.18555 4.18833 4.19136 4.20328 4.20917 Alpha virt. eigenvalues -- 4.21195 4.21617 4.22442 4.22670 4.23541 Alpha virt. eigenvalues -- 4.23661 4.24392 4.24555 4.25579 4.25995 Alpha virt. eigenvalues -- 4.26704 4.27171 4.27803 4.29657 4.30050 Alpha virt. eigenvalues -- 4.30387 4.31120 4.31586 4.32469 4.33006 Alpha virt. eigenvalues -- 4.33761 4.34718 4.36320 4.37308 4.37964 Alpha virt. eigenvalues -- 4.38428 4.39057 4.39880 4.40586 4.40802 Alpha virt. eigenvalues -- 4.42861 4.43975 4.45484 4.46544 4.48150 Alpha virt. eigenvalues -- 4.49041 4.50704 4.50842 4.51249 4.53122 Alpha virt. eigenvalues -- 4.53549 4.54297 4.56072 4.56382 4.56884 Alpha virt. eigenvalues -- 4.57671 4.57912 4.59452 4.59595 4.62870 Alpha virt. eigenvalues -- 4.63725 4.64540 4.66502 4.66815 4.67271 Alpha virt. eigenvalues -- 4.68160 4.68567 4.70142 4.70869 4.72041 Alpha virt. eigenvalues -- 4.72256 4.72514 4.73545 4.73604 4.74974 Alpha virt. eigenvalues -- 4.75514 4.76117 4.76689 4.77376 4.78723 Alpha virt. eigenvalues -- 4.79936 4.80658 4.81154 4.82955 4.83843 Alpha virt. eigenvalues -- 4.85597 4.86310 4.87993 4.90786 4.91322 Alpha virt. eigenvalues -- 4.91915 4.94211 4.95239 4.95712 4.96902 Alpha virt. eigenvalues -- 4.97106 4.98687 4.99954 5.00645 5.01072 Alpha virt. eigenvalues -- 5.02577 5.03679 5.04380 5.05568 5.07975 Alpha virt. eigenvalues -- 5.08571 5.11053 5.11927 5.12472 5.13941 Alpha virt. eigenvalues -- 5.14531 5.15044 5.17684 5.19003 5.20171 Alpha virt. eigenvalues -- 5.20872 5.21912 5.22581 5.23208 5.24012 Alpha virt. eigenvalues -- 5.25362 5.25769 5.27708 5.29016 5.29980 Alpha virt. eigenvalues -- 5.31467 5.32462 5.33295 5.34421 5.35647 Alpha virt. eigenvalues -- 5.37291 5.37698 5.38972 5.39860 5.41710 Alpha virt. eigenvalues -- 5.42106 5.44193 5.45170 5.45916 5.48958 Alpha virt. eigenvalues -- 5.49378 5.53620 5.53878 5.54321 5.55387 Alpha virt. eigenvalues -- 5.56382 5.56615 5.59655 5.60180 5.60838 Alpha virt. eigenvalues -- 5.62437 5.64122 5.66146 5.67583 5.69916 Alpha virt. eigenvalues -- 5.70447 5.71818 5.73761 5.74933 5.76434 Alpha virt. eigenvalues -- 5.79165 5.80763 5.85718 5.86449 5.89146 Alpha virt. eigenvalues -- 5.90432 5.93091 5.95586 5.98003 6.01809 Alpha virt. eigenvalues -- 6.05571 6.07118 6.09465 6.16244 6.26426 Alpha virt. eigenvalues -- 6.27916 6.28296 6.30626 6.37369 6.40982 Alpha virt. eigenvalues -- 6.49475 6.52193 6.68845 6.79219 6.80435 Alpha virt. eigenvalues -- 6.81355 6.84439 6.89726 6.92146 6.93696 Alpha virt. eigenvalues -- 6.94100 6.97966 7.04840 7.24755 7.29569 Alpha virt. eigenvalues -- 7.36221 7.39704 7.47141 7.49380 7.56960 Alpha virt. eigenvalues -- 8.12315 8.13438 8.16477 8.21246 8.25480 Alpha virt. eigenvalues -- 10.77418 10.81970 11.05050 22.59033 22.74852 Alpha virt. eigenvalues -- 22.97477 23.06909 23.12834 23.14314 23.19414 Alpha virt. eigenvalues -- 23.20090 23.21312 23.24371 23.26077 23.27938 Alpha virt. eigenvalues -- 23.30328 23.39754 23.48706 23.57003 24.01737 Alpha virt. eigenvalues -- 24.05117 25.01792 44.31963 44.34151 44.44117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.400550 0.093868 0.112298 -0.197094 0.101382 0.338379 2 C 0.093868 5.917095 0.003793 0.175083 -0.206322 0.099811 3 C 0.112298 0.003793 5.449240 0.201419 0.155316 -0.178634 4 C -0.197094 0.175083 0.201419 5.309301 0.264658 0.091525 5 C 0.101382 -0.206322 0.155316 0.264658 5.129646 0.353952 6 C 0.338379 0.099811 -0.178634 0.091525 0.353952 5.068808 7 C -0.110194 0.203093 -0.059310 -0.001678 -0.004675 0.008149 8 O 0.033143 -0.118946 -0.000866 -0.000376 0.000478 -0.000625 9 C -0.002029 -0.000108 0.000794 -0.000090 0.000023 -0.000069 10 C 0.000580 0.005917 0.004498 0.000347 -0.000020 -0.000022 11 C 0.056977 0.114989 -0.103320 -0.000778 0.000604 -0.001661 12 C -0.018201 -0.057298 -0.010810 -0.003651 0.000418 0.000969 13 O 0.005490 -0.100975 0.304435 -0.068309 0.010320 -0.001638 14 H 0.446290 -0.058806 0.010089 -0.004628 0.011924 -0.037751 15 H -0.007983 0.027545 -0.079257 0.429518 -0.055432 0.017000 16 H 0.006513 -0.001187 0.006395 -0.029242 0.419152 -0.031494 17 H -0.000215 -0.000771 -0.000045 0.000008 -0.000002 0.000005 18 H 0.000517 -0.002376 0.000565 -0.000066 0.000011 -0.000013 19 H -0.000651 0.001997 0.000001 0.000005 -0.000003 -0.000008 20 H -0.001275 -0.001184 0.002233 0.000200 -0.000027 0.000066 21 H -0.042787 0.012988 -0.003254 0.010374 -0.037771 0.429692 22 H 0.000022 -0.003367 0.000273 -0.000001 -0.000002 0.000014 23 H -0.005181 -0.005676 0.007330 0.008138 -0.001541 0.000919 24 C 0.000765 -0.004380 0.009648 -0.002236 0.000613 -0.000295 25 C -0.000145 0.001227 -0.001214 0.000609 -0.000091 0.000041 26 C -0.000203 -0.004895 0.008421 0.000273 -0.000004 -0.000002 27 C 0.000011 -0.000403 -0.000350 -0.000010 0.000025 -0.000005 28 H -0.000055 0.000222 -0.000039 0.000532 -0.000051 0.000016 29 C 0.000004 0.000014 -0.000357 -0.000014 0.000002 -0.000001 30 H -0.000018 -0.000275 0.000308 0.000014 -0.000000 0.000000 31 C -0.000002 0.000012 0.000230 0.000003 -0.000002 0.000000 32 H 0.000000 -0.000001 -0.000004 -0.000001 0.000000 -0.000000 33 H 0.000000 0.000001 -0.000007 0.000000 0.000000 -0.000000 34 H 0.000460 -0.000047 -0.016285 -0.003428 0.002525 -0.000494 35 Cl -0.000687 0.003535 0.004419 -0.017256 -0.006149 0.000647 36 H -0.006827 -0.068922 0.010858 0.000823 -0.000198 0.000579 37 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 40 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 41 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.110194 0.033143 -0.002029 0.000580 0.056977 -0.018201 2 C 0.203093 -0.118946 -0.000108 0.005917 0.114989 -0.057298 3 C -0.059310 -0.000866 0.000794 0.004498 -0.103320 -0.010810 4 C -0.001678 -0.000376 -0.000090 0.000347 -0.000778 -0.003651 5 C -0.004675 0.000478 0.000023 -0.000020 0.000604 0.000418 6 C 0.008149 -0.000625 -0.000069 -0.000022 -0.001661 0.000969 7 C 5.005523 0.328984 -0.031908 -0.059625 0.034516 0.073661 8 O 0.328984 8.036274 0.288851 -0.055710 -0.099597 0.022041 9 C -0.031908 0.288851 4.709980 0.294592 -0.076621 0.011378 10 C -0.059625 -0.055710 0.294592 4.989912 0.316746 -0.023156 11 C 0.034516 -0.099597 -0.076621 0.316746 5.539922 0.003714 12 C 0.073661 0.022041 0.011378 -0.023156 0.003714 5.383563 13 O -0.006144 0.000048 0.000439 0.002174 0.039445 0.024525 14 H -0.013761 0.020808 -0.000273 0.000278 0.003833 -0.000888 15 H -0.001129 0.000007 -0.000003 -0.000004 0.000497 -0.000379 16 H 0.000210 0.000001 0.000000 0.000000 -0.000006 -0.000008 17 H 0.013736 0.004918 -0.021397 0.413131 -0.038856 -0.000588 18 H 0.003478 0.005246 -0.028140 0.412065 -0.050432 0.007469 19 H 0.002131 -0.035366 0.400915 -0.015537 0.013463 -0.001174 20 H -0.015032 0.002572 0.001898 -0.031123 0.406634 -0.003297 21 H -0.000242 -0.000139 -0.000001 -0.000005 -0.000048 0.000037 22 H 0.010947 -0.043316 0.434011 -0.065625 -0.031978 0.004768 23 H 0.000334 0.002219 0.000703 -0.001312 -0.063236 0.412341 24 C 0.004320 -0.000217 0.000120 0.010248 -0.008904 0.240073 25 C -0.001015 0.000043 -0.000059 0.000634 0.007400 -0.062029 26 C -0.000293 0.000075 0.000568 -0.005219 -0.031000 -0.124498 27 C 0.000245 0.000002 0.000005 0.000379 -0.001291 -0.005617 28 H -0.000172 -0.000000 -0.000000 -0.000011 0.000608 -0.002309 29 C -0.000158 0.000001 -0.000002 0.000074 0.003895 0.011632 30 H 0.000070 0.000035 0.000082 -0.000952 -0.001472 -0.001284 31 C -0.000033 -0.000000 -0.000000 -0.000020 -0.000787 -0.008392 32 H 0.000000 0.000000 0.000000 -0.000003 0.000017 -0.000324 33 H -0.000001 -0.000000 -0.000000 -0.000003 0.000107 -0.000361 34 H -0.000284 0.000002 -0.000008 -0.000026 -0.003040 -0.003831 35 Cl 0.000947 0.000000 0.000004 0.000004 0.000063 -0.004036 36 H 0.466584 -0.041004 -0.000063 0.007240 -0.108634 0.015800 37 O 0.000000 0.000000 0.000000 0.000000 -0.000003 0.000045 38 C -0.000000 0.000000 0.000000 -0.000000 0.000003 0.000026 39 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000001 40 H -0.000000 0.000000 -0.000000 -0.000000 0.000001 -0.000004 41 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000002 13 14 15 16 17 18 1 C 0.005490 0.446290 -0.007983 0.006513 -0.000215 0.000517 2 C -0.100975 -0.058806 0.027545 -0.001187 -0.000771 -0.002376 3 C 0.304435 0.010089 -0.079257 0.006395 -0.000045 0.000565 4 C 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-0.000008 0.000004 -0.000063 10 C -0.000020 -0.000003 -0.000003 -0.000026 0.000004 0.007240 11 C -0.000787 0.000017 0.000107 -0.003040 0.000063 -0.108634 12 C -0.008392 -0.000324 -0.000361 -0.003831 -0.004036 0.015800 13 O 0.000230 -0.000003 -0.000008 0.288278 -0.077199 0.001589 14 H -0.000000 0.000000 0.000000 0.000027 -0.000003 0.000779 15 H 0.000013 -0.000001 -0.000000 -0.000978 0.042601 0.000061 16 H -0.000000 0.000000 -0.000000 -0.000039 -0.000144 -0.000001 17 H -0.000066 0.000001 0.000012 0.000005 -0.000001 -0.000036 18 H 0.000015 -0.000002 -0.000000 -0.000005 0.000003 0.000448 19 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.001555 20 H 0.000071 0.000000 -0.000009 -0.000087 0.000026 -0.006276 21 H 0.000000 -0.000000 -0.000000 -0.000005 0.000003 0.000008 22 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.009287 23 H 0.000728 -0.000066 -0.000001 -0.000472 -0.001229 0.000692 24 C -0.153029 0.013924 0.009951 0.001376 0.002155 0.000110 25 C 0.069017 -0.036173 -0.000354 0.002010 -0.025160 0.000024 26 C 0.207571 -0.007492 -0.034279 0.003413 0.011508 0.000276 27 C 0.270190 0.439140 0.005090 0.000169 0.024013 0.000001 28 H 0.013805 -0.006940 0.000016 -0.000039 0.001575 -0.000001 29 C 0.096225 0.020833 0.443150 -0.000513 0.000280 0.000004 30 H 0.001171 0.000058 -0.002414 0.000267 0.000217 0.000048 31 C 5.026382 -0.075939 -0.045509 0.000121 -0.005341 0.000001 32 H -0.075939 0.498997 0.000025 0.000011 0.000285 0.000000 33 H -0.045509 0.000025 0.481938 -0.000004 -0.000003 -0.000000 34 H 0.000121 0.000011 -0.000004 0.350500 0.130968 0.000062 35 Cl -0.005341 0.000285 -0.000003 0.130968 17.673835 -0.000005 36 H 0.000001 0.000000 -0.000000 0.000062 -0.000005 0.616623 37 O 0.396332 0.011442 -0.009426 -0.000000 -0.000027 -0.000000 38 C -0.061883 -0.000447 0.003573 -0.000000 -0.000025 0.000000 39 H 0.003780 -0.000241 -0.000629 -0.000000 0.000000 0.000000 40 H -0.009759 0.000199 0.002419 0.000000 0.000001 0.000000 41 H -0.007809 0.000141 0.001486 -0.000000 0.000003 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 0.000000 4 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 0.000000 -0.000000 0.000000 10 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 11 C -0.000003 0.000003 -0.000000 0.000001 -0.000000 12 C 0.000045 0.000026 -0.000001 -0.000004 0.000002 13 O -0.000000 0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 0.000000 0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 0.000000 -0.000000 24 C -0.002409 0.001028 -0.000085 0.000400 0.000181 25 C 0.001820 -0.000555 0.000137 -0.000478 -0.000164 26 C 0.016214 -0.005981 0.000565 -0.002600 -0.002194 27 C -0.053808 0.001199 -0.001215 0.003268 0.001811 28 H -0.000142 0.000025 0.000000 -0.000003 -0.000002 29 C -0.093205 -0.009124 -0.001228 0.006570 0.005666 30 H -0.000062 -0.000104 0.000002 -0.000029 -0.000001 31 C 0.396332 -0.061883 0.003780 -0.009759 -0.007809 32 H 0.011442 -0.000447 -0.000241 0.000199 0.000141 33 H -0.009426 0.003573 -0.000629 0.002419 0.001486 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000027 -0.000025 0.000000 0.000001 0.000003 36 H -0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.873353 0.241154 -0.028265 -0.041014 -0.040573 38 C 0.241154 4.754845 0.404830 0.408978 0.410051 39 H -0.028265 0.404830 0.528265 -0.020265 -0.019928 40 H -0.041014 0.408978 -0.020265 0.563072 -0.037747 41 H -0.040573 0.410051 -0.019928 -0.037747 0.561129 Mulliken charges: 1 1 C -0.203705 2 C -0.025252 3 C 0.161188 4 C -0.163968 5 C -0.138758 6 C -0.157861 7 C 0.148725 8 O -0.349585 9 C 0.016408 10 C -0.200447 11 C 0.078232 12 C 0.119675 13 O -0.269913 14 H 0.145346 15 H 0.119187 16 H 0.154049 17 H 0.101863 18 H 0.096159 19 H 0.102568 20 H 0.086536 21 H 0.150270 22 H 0.085065 23 H 0.200729 24 C -0.038258 25 C -0.095787 26 C -0.165923 27 C -0.195961 28 H 0.142208 29 C -0.185780 30 H 0.151128 31 C 0.282673 32 H 0.142562 33 H 0.145240 34 H 0.249392 35 Cl -0.759826 36 H 0.101625 37 O -0.271426 38 C -0.147593 39 H 0.134276 40 H 0.126991 41 H 0.127948 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.058359 2 C -0.025252 3 C 0.161188 4 C -0.044781 5 C 0.015290 6 C -0.007591 7 C 0.250351 8 O -0.349585 9 C 0.204041 10 C -0.002425 11 C 0.164768 12 C 0.320403 13 O -0.020521 24 C -0.038258 25 C 0.046421 26 C -0.014795 27 C -0.053399 29 C -0.040540 31 C 0.282673 35 Cl -0.759826 37 O -0.271426 38 C 0.241623 Electronic spatial extent (au): = 8632.3085 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0685 Y= 13.0058 Z= 1.1090 Tot= 13.2159 Quadrupole moment (field-independent basis, Debye-Ang): XX= -106.2075 YY= -165.5051 ZZ= -133.5365 XY= -16.4681 XZ= 8.0683 YZ= -12.3119 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 28.8755 YY= -30.4221 ZZ= 1.5466 XY= -16.4681 XZ= 8.0683 YZ= -12.3119 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -213.4874 YYY= 337.5888 ZZZ= 12.0590 XYY= 51.9092 XXY= 56.7974 XXZ= -28.6455 XZZ= -22.8605 YZZ= 68.1499 YYZ= 34.8457 XYZ= 7.7289 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6442.1382 YYYY= -3507.7779 ZZZZ= -515.2165 XXXY= -199.6232 XXXZ= 370.9961 YYYX= -123.5490 YYYZ= -112.2322 ZZZX= -20.0134 ZZZY= -32.6937 XXYY= -1822.9867 XXZZ= -1409.3612 YYZZ= -622.6895 XXYZ= -65.5161 YYXZ= 9.0954 ZZXY= 40.1569 N-N= 1.921175130584D+03 E-N=-7.087716248083D+03 KE= 1.378324091374D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 508.418 2.409 356.721 15.800 -31.003 288.442 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54060 LenP2D= 109773. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029803 -0.000008670 -0.000043463 2 6 -0.000006405 0.000032004 0.000013441 3 6 0.000055471 0.000127878 0.000140218 4 6 -0.000097222 0.000070790 0.000025535 5 6 -0.000055897 0.000021771 -0.000038946 6 6 -0.000013874 -0.000011453 -0.000043475 7 6 0.000015184 0.000037122 -0.000023960 8 8 -0.000025836 0.000044317 0.000000917 9 6 -0.000054231 0.000005368 0.000029038 10 6 -0.000026218 -0.000095760 -0.000021674 11 6 0.000026657 -0.000011282 -0.000002717 12 6 0.000554645 -0.000699703 -0.000280223 13 8 -0.000292842 0.000582064 0.000481203 14 1 0.000055593 -0.000014869 -0.000060361 15 1 -0.000095998 0.000072465 0.000064531 16 1 -0.000070182 0.000002830 -0.000058701 17 1 -0.000014478 -0.000088011 -0.000000444 18 1 -0.000031795 -0.000078840 -0.000039407 19 1 -0.000078823 -0.000000867 0.000030548 20 1 0.000045348 -0.000052721 -0.000024356 21 1 -0.000014382 -0.000045475 -0.000051302 22 1 -0.000045743 0.000006071 0.000050577 23 1 -0.000065016 0.000123515 -0.000084726 24 6 -0.000067805 -0.000118433 -0.000064368 25 6 0.000068479 0.000005727 -0.000056557 26 6 0.000065880 -0.000089347 -0.000019048 27 6 0.000024683 0.000018018 -0.000004105 28 1 0.000021864 -0.000008122 -0.000020876 29 6 0.000025204 -0.000019668 -0.000002519 30 1 0.000035885 -0.000092376 -0.000043642 31 6 0.000008880 0.000006415 0.000001417 32 1 0.000025252 0.000051835 0.000015252 33 1 0.000028067 0.000006941 0.000014303 34 1 -0.000286667 -0.000027878 0.000172412 35 17 0.000142678 0.000166102 -0.000077119 36 1 0.000087696 0.000030680 0.000005317 37 8 -0.000010275 0.000019921 0.000019329 38 6 0.000008073 0.000008245 0.000008698 39 1 0.000002555 0.000014343 -0.000010876 40 1 0.000007965 0.000005751 -0.000009090 41 1 0.000017826 0.000003301 0.000009219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000699703 RMS 0.000126132 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 40 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10000 NET REACTION COORDINATE UP TO THIS POINT = 0.10000 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.283647 -0.417723 0.172685 2 6 0 2.973537 -0.285963 -0.277432 3 6 0 2.184791 -1.430781 -0.349498 4 6 0 2.669293 -2.685243 -0.004104 5 6 0 3.987920 -2.794894 0.421372 6 6 0 4.791048 -1.663592 0.520221 7 6 0 2.407090 1.031911 -0.726815 8 8 0 3.123007 2.102640 -0.121379 9 6 0 2.224645 3.200141 0.026907 10 6 0 0.909108 2.557940 0.447539 11 6 0 0.889064 1.281523 -0.424727 12 6 0 0.188941 0.163890 0.260701 13 8 0 0.866851 -1.234114 -0.734690 14 1 0 4.899450 0.465618 0.250195 15 1 0 2.022971 -3.547955 -0.066905 16 1 0 4.381231 -3.765869 0.689266 17 1 0 0.042373 3.189092 0.268603 18 1 0 0.942461 2.304647 1.507149 19 1 0 2.643689 3.874842 0.769225 20 1 0 0.391826 1.500091 -1.365196 21 1 0 5.811243 -1.750310 0.867342 22 1 0 2.114969 3.734986 -0.922906 23 1 0 0.661050 -0.162165 1.180985 24 6 0 -1.247107 0.041761 0.263692 25 6 0 -1.864097 -0.665404 1.313549 26 6 0 -2.061532 0.586600 -0.738801 27 6 0 -3.228696 -0.813362 1.364526 28 1 0 -1.250095 -1.098728 2.090937 29 6 0 -3.434302 0.435237 -0.706873 30 1 0 -1.623641 1.131665 -1.561779 31 6 0 -4.028281 -0.269750 0.348540 32 1 0 -3.705367 -1.354161 2.169312 33 1 0 -4.034259 0.860524 -1.495233 34 1 0 0.273916 -2.100305 -0.651784 35 17 0 -0.759257 -3.576967 -0.583224 36 1 0 2.521890 1.096183 -1.815143 37 8 0 -5.349715 -0.474117 0.469270 38 6 0 -6.228493 0.042518 -0.534164 39 1 0 -7.227361 -0.248975 -0.226971 40 1 0 -6.161832 1.129408 -0.585893 41 1 0 -6.001976 -0.390836 -1.508496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391529 0.000000 3 C 2.388338 1.392093 0.000000 4 C 2.789093 2.433889 1.388421 0.000000 5 C 2.408369 2.795002 2.388790 1.389903 0.000000 6 C 1.389398 2.416083 2.757388 2.412578 1.390910 7 C 2.536140 1.503197 2.501328 3.795827 4.296719 8 O 2.790302 2.398357 3.662970 4.810762 5.002848 9 C 4.165295 3.578601 4.646365 5.902238 6.261405 10 C 4.507508 3.588208 4.262925 5.549162 6.175160 11 C 3.842854 2.612228 3.006852 4.368223 5.189987 12 C 4.136742 2.871573 2.626545 3.786797 4.817932 13 O 3.628266 2.355038 1.387089 2.426588 3.676083 14 H 1.079589 2.133636 3.365314 3.868616 3.389857 15 H 3.868644 3.404187 2.142071 1.079790 2.160217 16 H 3.389168 3.876320 3.369869 2.139918 1.081320 17 H 5.568368 4.578852 5.129838 6.440722 7.169294 18 H 4.511720 3.744498 4.352465 5.492253 6.038133 19 H 4.633728 4.303091 5.441670 6.605559 6.812734 20 H 4.603190 3.322417 3.582790 4.955447 5.879679 21 H 2.142869 3.392255 3.838483 3.391957 2.148151 22 H 4.811286 4.161947 5.197963 6.509286 6.924909 23 H 3.768977 2.736769 2.504706 3.435608 4.310028 24 C 5.550554 4.267793 3.784482 4.779797 5.956256 25 C 6.257608 5.106652 4.443537 5.134937 6.291010 26 C 6.488510 5.130901 4.717270 5.798745 7.026832 27 C 7.616581 6.437536 5.711823 6.337457 7.542914 28 H 5.896250 4.910074 4.226633 4.718880 5.753367 29 C 7.814595 6.462581 5.931606 6.890947 8.172886 30 H 6.348623 4.979283 4.747621 5.951842 7.130244 31 C 8.315105 7.029763 6.359050 7.128567 8.404828 32 H 8.287808 7.192730 6.406577 6.865261 8.019829 33 H 8.579243 7.204629 6.726022 7.728748 9.021686 34 H 4.425921 3.274131 2.047214 2.549407 3.927843 35 Cl 5.998591 4.985776 3.650775 3.589638 4.914930 36 H 3.057313 2.116334 2.940629 4.195328 4.721412 37 O 9.638091 8.358798 7.639003 8.331726 9.621836 38 C 10.545925 9.211470 8.543305 9.321601 10.646082 39 H 11.519179 10.201090 9.486848 10.194549 11.518879 40 H 10.586647 9.249508 8.733646 9.637366 10.928504 41 H 10.422146 9.060152 8.333542 9.094966 10.454756 6 7 8 9 10 6 C 0.000000 7 C 3.808424 0.000000 8 O 4.168755 1.423218 0.000000 9 C 5.521385 2.302738 1.426027 0.000000 10 C 5.735510 2.439636 2.330733 1.523152 0.000000 11 C 4.979168 1.567790 2.399324 2.380933 1.546120 12 C 4.958471 2.578533 3.537440 3.662999 2.506994 13 O 4.142291 2.739940 4.074349 4.699601 3.972294 14 H 2.149000 2.736256 2.444107 3.831717 4.509943 15 H 3.399675 4.643081 5.756932 6.751760 6.227944 16 H 2.148510 5.377845 6.056374 7.322218 7.218354 17 H 6.794246 3.352041 3.289799 2.195643 1.087015 18 H 5.615387 2.958985 2.729046 2.153374 1.089974 19 H 5.945369 3.221238 2.040496 1.087132 2.201474 20 H 5.737321 2.165182 3.060963 2.861353 2.161627 21 H 1.081115 4.676574 4.800979 6.170655 6.539739 22 H 6.195858 2.725876 2.079216 1.095551 2.172017 23 H 4.443848 2.848540 3.589809 3.883533 2.828152 24 C 6.279599 3.913395 4.847000 4.699414 3.318768 25 C 6.776187 5.028618 5.881521 5.771974 4.339421 26 C 7.321636 4.490772 5.436822 5.078210 3.757430 27 C 8.108763 6.288150 7.145286 6.901909 5.415529 28 H 6.267507 5.084718 5.853813 5.900366 4.553475 29 C 8.577135 5.871821 6.791270 6.340884 4.970286 30 H 7.300440 4.117512 5.054524 4.648851 3.533614 31 C 8.930445 6.653174 7.549171 7.158399 5.690645 32 H 8.660503 7.172379 7.988957 7.777956 6.289865 33 H 9.397833 6.489285 7.393022 6.853071 5.576060 34 H 4.687089 3.790362 5.105232 5.688646 4.828170 35 Cl 5.973649 5.593579 6.895158 7.430014 6.440729 36 H 4.268415 1.096252 2.059887 2.812142 3.139670 37 O 10.210413 7.991669 8.875560 8.430112 6.954617 38 C 11.200573 8.694212 9.584626 9.041068 7.631280 39 H 12.124422 9.732069 10.614677 10.064853 8.633415 40 H 11.357374 8.570636 9.347256 8.660049 7.287446 41 H 11.055541 8.564324 9.560693 9.106584 7.764305 11 12 13 14 15 11 C 0.000000 12 C 1.486300 0.000000 13 O 2.534759 1.845205 0.000000 14 H 4.147820 4.720174 4.485637 0.000000 15 H 4.973695 4.153166 2.671406 4.948075 0.000000 16 H 6.237979 5.762116 4.559419 4.285652 2.486096 17 H 2.199185 3.028761 4.609893 5.568559 7.030160 18 H 2.186728 2.589260 4.189796 4.540894 6.156144 19 H 3.351049 4.478342 5.614298 4.120760 7.495487 20 H 1.086048 2.114270 2.845886 4.898806 5.461590 21 H 5.923622 5.970131 5.223024 2.474383 4.295969 22 H 2.787562 4.226491 5.126907 4.451771 7.333650 23 H 2.171299 1.084492 2.204822 4.384577 3.856894 24 C 2.564013 1.441235 2.663352 6.161169 4.867111 25 C 3.793682 2.451771 3.460750 6.939416 5.032301 26 C 3.047553 2.498462 3.448252 7.031929 5.850569 27 C 4.954384 3.722055 4.621390 8.303269 6.091552 28 H 4.070647 2.648546 3.533265 6.606998 4.622549 29 C 4.414443 3.760016 4.613830 8.388583 6.786546 30 H 2.762070 2.746538 3.533205 6.802763 6.118110 31 C 5.213893 4.240368 5.105458 8.958506 6.894700 32 H 5.897853 4.594879 5.417823 9.002082 6.528955 33 H 5.055921 4.626447 5.383940 9.111181 7.626588 34 H 3.444811 2.442628 1.052964 5.365920 2.344562 35 Cl 5.132934 3.950354 2.855893 7.004144 2.829880 36 H 2.152609 3.258980 3.055621 3.211857 4.987311 37 O 6.542467 5.579182 6.377524 10.294488 8.005777 38 C 7.225423 6.467612 7.212067 11.163572 9.010910 39 H 8.261834 7.443777 8.169733 12.157215 9.822298 40 H 7.054379 6.479295 7.416925 11.112679 9.441297 41 H 7.173408 6.462603 6.963525 11.075541 8.743304 16 17 18 19 20 16 H 0.000000 17 H 8.208175 0.000000 18 H 7.024617 1.768163 0.000000 19 H 7.836193 2.736370 2.429860 0.000000 20 H 6.918563 2.375740 3.033295 3.907183 0.000000 21 H 2.477725 7.618139 6.368443 6.456420 6.702195 22 H 7.999867 2.452213 3.053819 1.778317 2.856500 23 H 5.202713 3.527907 2.504145 4.516396 3.052641 24 C 6.808624 3.401247 3.385418 5.485104 2.732418 25 C 7.000481 4.425345 4.090899 6.421078 4.117551 26 C 7.905224 3.494889 4.125525 5.935131 2.691803 27 C 8.190498 5.283993 5.209691 7.537807 5.090346 28 H 6.386718 4.834954 4.090364 6.453285 4.625433 29 C 8.982264 4.541205 5.249062 7.138048 4.025738 30 H 8.069172 3.218525 4.168823 5.582893 2.058273 31 C 9.113663 5.342303 5.716483 7.865736 5.060294 32 H 8.567376 6.188651 5.952113 8.343454 6.117719 33 H 9.848656 5.015204 5.988951 7.668693 4.473945 34 H 4.630612 5.373867 4.950914 6.583121 3.672290 35 Cl 5.299013 6.866424 6.469845 8.302928 5.264313 36 H 5.776571 3.856199 3.872029 3.796675 2.214219 37 O 10.274987 6.521808 6.956307 9.104830 6.342560 38 C 11.338732 7.061808 7.791456 9.751981 6.829624 39 H 12.164187 8.056980 8.733508 10.744110 7.899798 40 H 11.693843 6.592771 7.498867 9.322604 6.610231 41 H 11.136966 7.246249 8.036477 9.906137 6.669097 21 22 23 24 25 21 H 0.000000 22 H 6.852437 0.000000 23 H 5.398617 4.661333 0.000000 24 C 7.307272 5.133370 2.126988 0.000000 25 C 7.764468 6.340199 2.578214 1.408175 0.000000 26 C 8.367881 5.233487 3.414481 1.401831 2.412184 27 C 9.101953 7.380689 3.948147 2.422759 1.373543 28 H 7.196127 6.616019 2.314657 2.153961 1.081250 29 C 9.629895 6.459832 4.548935 2.425003 2.785509 30 H 8.335701 4.600287 3.796915 2.159170 3.399233 31 C 9.963807 7.442715 4.763860 2.799851 2.402390 32 H 9.613424 8.326916 4.632843 3.409256 2.144060 33 H 10.456200 6.811981 5.500360 3.395939 3.863588 34 H 5.752585 6.124835 2.695423 2.782095 3.239224 35 Cl 6.972251 7.863918 4.097630 3.748393 3.646316 36 H 5.110587 2.815129 3.744723 4.431558 5.668225 37 O 11.240735 8.681948 6.060788 4.140022 3.591509 38 C 12.252906 9.132294 7.102776 5.044876 4.791988 39 H 13.170297 10.180147 8.013545 6.007388 5.595643 40 H 12.399968 8.683781 7.165315 5.104831 5.029887 41 H 12.126208 9.124151 7.188986 5.092796 5.016111 26 27 28 29 30 26 C 0.000000 27 C 2.783191 0.000000 28 H 3.392076 2.126962 0.000000 29 C 1.381459 2.427337 3.866724 0.000000 30 H 1.079879 3.862977 4.296106 2.119994 0.000000 31 C 2.404943 1.402526 3.382524 1.401326 3.375734 32 H 3.863401 1.080444 2.469766 3.398214 4.943071 33 H 2.130463 3.410139 4.944780 1.078113 2.426731 34 H 3.561087 4.241464 3.293674 4.492537 3.856740 35 Cl 4.365250 4.186809 3.678821 4.823788 4.886302 36 H 4.735604 6.842945 5.856874 6.094369 4.153417 37 O 3.660151 2.327078 4.452732 2.424674 4.537326 38 C 4.207311 3.651895 5.742651 2.826934 4.842200 39 H 5.257941 4.340589 6.467030 3.884037 5.923644 40 H 4.138899 4.022659 6.021227 2.817079 4.641933 41 H 4.132180 4.015454 6.003116 2.813884 4.635804 31 32 33 34 35 31 C 0.000000 32 H 2.143696 0.000000 33 H 2.162649 4.294402 0.000000 34 H 4.781263 4.934572 5.295119 0.000000 35 Cl 4.742614 4.604007 5.590056 1.803517 0.000000 36 H 7.032215 7.788376 6.568178 4.077294 5.841394 37 O 1.342583 2.523589 2.714952 5.960409 5.639834 38 C 2.391152 3.952931 2.531294 6.847397 6.558630 39 H 3.250500 4.400914 3.610454 7.738025 7.282775 40 H 2.717140 4.448988 2.329327 7.200989 7.165040 41 H 2.712695 4.441698 2.331950 6.560721 6.204326 36 37 38 39 40 36 H 0.000000 37 O 8.345451 0.000000 38 C 8.906196 1.430400 0.000000 39 H 9.968934 2.015191 1.084930 0.000000 40 H 8.770359 2.084274 1.090161 1.778797 0.000000 41 H 8.658034 2.084212 1.090150 1.778763 1.785467 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4181170 0.1597061 0.1230829 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1923.0258675931 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1922.9341252690 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54069 LenP2D= 109815. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.78D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001444 0.001660 0.000033 Rot= 1.000000 -0.000175 0.000046 -0.000110 Ang= -0.02 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26391468. Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 2964. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2961 2878. Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 2964. Iteration 1 A^-1*A deviation from orthogonality is 1.46D-15 for 2460 485. Error on total polarization charges = 0.01948 SCF Done: E(RB3LYP) = -1383.68440398 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.46144194D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.43055 -19.20443 -19.18153 -19.14480 -10.27512 Alpha occ. eigenvalues -- -10.26388 -10.25186 -10.24738 -10.23051 -10.22671 Alpha occ. eigenvalues -- -10.20880 -10.20478 -10.20218 -10.20169 -10.19740 Alpha occ. eigenvalues -- -10.19278 -10.18970 -10.18909 -10.18695 -10.18635 Alpha occ. eigenvalues -- -10.18597 -10.18191 -9.36376 -7.12050 -7.11910 Alpha occ. eigenvalues -- -7.11905 -1.09282 -1.09234 -1.05935 -0.89026 Alpha occ. eigenvalues -- -0.87364 -0.84495 -0.79650 -0.78977 -0.77784 Alpha occ. eigenvalues -- -0.75754 -0.74524 -0.72970 -0.72280 -0.68543 Alpha occ. eigenvalues -- -0.64848 -0.64589 -0.62976 -0.61336 -0.60691 Alpha occ. eigenvalues -- -0.57870 -0.56284 -0.55598 -0.53386 -0.52302 Alpha occ. eigenvalues -- -0.51236 -0.50112 -0.49577 -0.48664 -0.48292 Alpha occ. eigenvalues -- -0.47420 -0.46691 -0.45932 -0.44949 -0.44650 Alpha occ. eigenvalues -- -0.44363 -0.43424 -0.42500 -0.41310 -0.40774 Alpha occ. eigenvalues -- -0.40365 -0.39399 -0.38239 -0.37493 -0.37424 Alpha occ. eigenvalues -- -0.36704 -0.36122 -0.35351 -0.34906 -0.34476 Alpha occ. eigenvalues -- -0.33825 -0.28501 -0.28045 -0.27644 -0.26784 Alpha occ. eigenvalues -- -0.26250 -0.26114 -0.25955 -0.24524 Alpha virt. eigenvalues -- -0.08651 -0.03272 -0.02903 -0.01573 0.01530 Alpha virt. eigenvalues -- 0.03126 0.04459 0.04542 0.05487 0.05698 Alpha virt. eigenvalues -- 0.06392 0.07393 0.07633 0.08592 0.09031 Alpha virt. eigenvalues -- 0.09451 0.09979 0.10054 0.10687 0.11438 Alpha virt. eigenvalues -- 0.11600 0.11834 0.12205 0.12407 0.13043 Alpha virt. eigenvalues -- 0.13438 0.14037 0.14143 0.14815 0.15121 Alpha virt. eigenvalues -- 0.16118 0.16998 0.17140 0.17847 0.18151 Alpha virt. eigenvalues -- 0.18849 0.19091 0.19487 0.19819 0.20412 Alpha virt. eigenvalues -- 0.20740 0.21171 0.21911 0.22194 0.22387 Alpha virt. eigenvalues -- 0.22821 0.23010 0.23929 0.24082 0.24439 Alpha virt. eigenvalues -- 0.24705 0.25301 0.25951 0.26677 0.27080 Alpha virt. eigenvalues -- 0.27673 0.28317 0.28802 0.29309 0.29491 Alpha virt. eigenvalues -- 0.29887 0.30832 0.31258 0.31546 0.32156 Alpha virt. eigenvalues -- 0.32501 0.32893 0.33034 0.33606 0.34114 Alpha virt. eigenvalues -- 0.34311 0.34859 0.35728 0.35857 0.36166 Alpha virt. eigenvalues -- 0.36618 0.36821 0.37096 0.37634 0.38353 Alpha virt. eigenvalues -- 0.38544 0.39041 0.39273 0.39633 0.39833 Alpha virt. eigenvalues -- 0.40130 0.40915 0.41006 0.41536 0.41563 Alpha virt. eigenvalues -- 0.41996 0.42265 0.42939 0.43351 0.43544 Alpha virt. eigenvalues -- 0.43716 0.43871 0.44491 0.44734 0.45023 Alpha virt. eigenvalues -- 0.45426 0.45828 0.46276 0.46473 0.46632 Alpha virt. eigenvalues -- 0.46883 0.47255 0.48049 0.48707 0.49251 Alpha virt. eigenvalues -- 0.49436 0.49843 0.50259 0.50322 0.51067 Alpha virt. eigenvalues -- 0.51623 0.52405 0.52729 0.53280 0.54087 Alpha virt. eigenvalues -- 0.55054 0.55639 0.57050 0.58016 0.58835 Alpha virt. eigenvalues -- 0.59383 0.59623 0.59970 0.61188 0.61345 Alpha virt. eigenvalues -- 0.61741 0.61904 0.62743 0.62951 0.63614 Alpha virt. eigenvalues -- 0.63992 0.64501 0.64505 0.66074 0.66301 Alpha virt. eigenvalues -- 0.66395 0.66684 0.67461 0.68047 0.68827 Alpha virt. eigenvalues -- 0.69540 0.69749 0.70512 0.71055 0.71750 Alpha virt. eigenvalues -- 0.72287 0.72426 0.72762 0.73772 0.73901 Alpha virt. eigenvalues -- 0.75064 0.75483 0.75848 0.76786 0.77567 Alpha virt. eigenvalues -- 0.77961 0.78620 0.79527 0.80177 0.80360 Alpha virt. eigenvalues -- 0.81070 0.81746 0.82339 0.82826 0.83295 Alpha virt. eigenvalues -- 0.83848 0.85124 0.85309 0.86146 0.86357 Alpha virt. eigenvalues -- 0.86952 0.87087 0.87756 0.88168 0.88914 Alpha virt. eigenvalues -- 0.89998 0.90131 0.91539 0.92114 0.92701 Alpha virt. eigenvalues -- 0.93135 0.93930 0.94683 0.95052 0.95499 Alpha virt. eigenvalues -- 0.96331 0.96646 0.97165 0.97673 0.98564 Alpha virt. eigenvalues -- 0.98771 0.98912 0.99673 1.00722 1.01039 Alpha virt. eigenvalues -- 1.01259 1.02457 1.03139 1.03544 1.03738 Alpha virt. eigenvalues -- 1.04810 1.05495 1.05705 1.06106 1.06541 Alpha virt. eigenvalues -- 1.07168 1.08157 1.08526 1.08947 1.09540 Alpha virt. eigenvalues -- 1.10508 1.11851 1.12114 1.13341 1.13893 Alpha virt. eigenvalues -- 1.14348 1.15040 1.15267 1.15953 1.16721 Alpha virt. eigenvalues -- 1.17146 1.18073 1.18733 1.19319 1.19601 Alpha virt. eigenvalues -- 1.20129 1.21339 1.21482 1.22248 1.23101 Alpha virt. eigenvalues -- 1.23667 1.24271 1.24788 1.25249 1.26002 Alpha virt. eigenvalues -- 1.26430 1.27355 1.28065 1.28660 1.29253 Alpha virt. eigenvalues -- 1.29994 1.30346 1.30756 1.31409 1.32015 Alpha virt. eigenvalues -- 1.32678 1.33258 1.33413 1.33885 1.34905 Alpha virt. eigenvalues -- 1.35697 1.36574 1.36865 1.37275 1.38435 Alpha virt. eigenvalues -- 1.38624 1.38951 1.38972 1.39959 1.40396 Alpha virt. eigenvalues -- 1.40849 1.41055 1.41706 1.42196 1.42367 Alpha virt. eigenvalues -- 1.43384 1.43738 1.45302 1.45645 1.46304 Alpha virt. eigenvalues -- 1.46402 1.47638 1.47776 1.48334 1.49072 Alpha virt. eigenvalues -- 1.49726 1.50864 1.51305 1.51851 1.52283 Alpha virt. eigenvalues -- 1.53164 1.53324 1.53895 1.53988 1.55399 Alpha virt. eigenvalues -- 1.56272 1.56456 1.57224 1.57805 1.58375 Alpha virt. eigenvalues -- 1.59048 1.59556 1.60498 1.60723 1.62251 Alpha virt. eigenvalues -- 1.62841 1.63177 1.64048 1.65220 1.66377 Alpha virt. eigenvalues -- 1.66765 1.67329 1.67968 1.68507 1.68983 Alpha virt. eigenvalues -- 1.70162 1.71022 1.71594 1.73360 1.73768 Alpha virt. eigenvalues -- 1.74274 1.76025 1.76686 1.77206 1.78754 Alpha virt. eigenvalues -- 1.79632 1.80539 1.80880 1.81271 1.82564 Alpha virt. eigenvalues -- 1.83141 1.84949 1.85534 1.86310 1.87180 Alpha virt. eigenvalues -- 1.88561 1.89338 1.89933 1.90445 1.91920 Alpha virt. eigenvalues -- 1.92350 1.92956 1.93439 1.93818 1.95880 Alpha virt. eigenvalues -- 1.96637 1.97640 1.98513 1.99190 2.00017 Alpha virt. eigenvalues -- 2.00404 2.01623 2.02112 2.02981 2.03851 Alpha virt. eigenvalues -- 2.04817 2.06471 2.06771 2.08357 2.09575 Alpha virt. eigenvalues -- 2.10807 2.11152 2.13193 2.13658 2.14522 Alpha virt. eigenvalues -- 2.14984 2.15585 2.16174 2.16439 2.16760 Alpha virt. eigenvalues -- 2.17958 2.18420 2.19052 2.19206 2.20014 Alpha virt. eigenvalues -- 2.21521 2.22131 2.23083 2.23758 2.25227 Alpha virt. eigenvalues -- 2.25511 2.26359 2.27650 2.27947 2.29209 Alpha virt. eigenvalues -- 2.30958 2.31241 2.31844 2.33073 2.34528 Alpha virt. eigenvalues -- 2.34890 2.35295 2.36635 2.36894 2.38418 Alpha virt. eigenvalues -- 2.39528 2.39809 2.40920 2.41471 2.43574 Alpha virt. eigenvalues -- 2.44215 2.45060 2.46349 2.48553 2.49415 Alpha virt. eigenvalues -- 2.51214 2.51901 2.54079 2.54998 2.55347 Alpha virt. eigenvalues -- 2.56488 2.57185 2.58792 2.59233 2.60815 Alpha virt. eigenvalues -- 2.62052 2.62954 2.64229 2.65096 2.65425 Alpha virt. eigenvalues -- 2.66461 2.67895 2.68734 2.68892 2.69370 Alpha virt. eigenvalues -- 2.70537 2.70803 2.71668 2.72194 2.72314 Alpha virt. eigenvalues -- 2.72940 2.73627 2.74917 2.75428 2.75913 Alpha virt. eigenvalues -- 2.76980 2.77466 2.77664 2.78235 2.78550 Alpha virt. eigenvalues -- 2.79296 2.79547 2.80119 2.80955 2.81340 Alpha virt. eigenvalues -- 2.82246 2.83291 2.83842 2.84474 2.85230 Alpha virt. eigenvalues -- 2.85606 2.86455 2.86628 2.87664 2.87938 Alpha virt. eigenvalues -- 2.88490 2.89784 2.90087 2.90570 2.91438 Alpha virt. eigenvalues -- 2.92798 2.93511 2.93970 2.94628 2.94841 Alpha virt. eigenvalues -- 2.95398 2.96784 2.97107 2.97877 2.98919 Alpha virt. eigenvalues -- 2.99611 2.99949 3.00158 3.00658 3.01340 Alpha virt. eigenvalues -- 3.02261 3.02398 3.02649 3.03272 3.03989 Alpha virt. eigenvalues -- 3.04135 3.04783 3.05425 3.05985 3.06155 Alpha virt. eigenvalues -- 3.06915 3.07228 3.07771 3.08005 3.08159 Alpha virt. eigenvalues -- 3.10047 3.10730 3.11357 3.11949 3.12420 Alpha virt. eigenvalues -- 3.12860 3.13521 3.13927 3.14222 3.15067 Alpha virt. eigenvalues -- 3.15831 3.16965 3.17601 3.17677 3.18376 Alpha virt. eigenvalues -- 3.18386 3.19450 3.19887 3.20095 3.20916 Alpha virt. eigenvalues -- 3.21076 3.21618 3.22444 3.23286 3.23736 Alpha virt. eigenvalues -- 3.24747 3.25522 3.26086 3.26451 3.27004 Alpha virt. eigenvalues -- 3.27961 3.28070 3.29108 3.29304 3.29858 Alpha virt. eigenvalues -- 3.30135 3.30261 3.31083 3.31672 3.33134 Alpha virt. eigenvalues -- 3.33353 3.34109 3.34504 3.35156 3.35524 Alpha virt. eigenvalues -- 3.36200 3.36514 3.37903 3.38554 3.38766 Alpha virt. eigenvalues -- 3.39210 3.39786 3.39992 3.41250 3.41876 Alpha virt. eigenvalues -- 3.41996 3.43275 3.43894 3.45185 3.45343 Alpha virt. eigenvalues -- 3.46340 3.46714 3.47180 3.47784 3.47984 Alpha virt. eigenvalues -- 3.49392 3.49632 3.50044 3.51579 3.51747 Alpha virt. eigenvalues -- 3.52218 3.52372 3.53259 3.54067 3.54513 Alpha virt. eigenvalues -- 3.55525 3.56137 3.57038 3.57534 3.58624 Alpha virt. eigenvalues -- 3.58858 3.59797 3.60380 3.60947 3.61180 Alpha virt. eigenvalues -- 3.61756 3.62980 3.63742 3.64878 3.65582 Alpha virt. eigenvalues -- 3.66214 3.66479 3.67489 3.68187 3.69483 Alpha virt. eigenvalues -- 3.69695 3.70827 3.71839 3.72471 3.72867 Alpha virt. eigenvalues -- 3.73407 3.74936 3.75219 3.75345 3.76502 Alpha virt. eigenvalues -- 3.76678 3.77565 3.77849 3.78492 3.79164 Alpha virt. eigenvalues -- 3.80052 3.80242 3.80548 3.81236 3.82325 Alpha virt. eigenvalues -- 3.82767 3.83264 3.83845 3.84706 3.85077 Alpha virt. eigenvalues -- 3.86200 3.86535 3.87164 3.87273 3.87671 Alpha virt. eigenvalues -- 3.88614 3.89367 3.90543 3.90927 3.91749 Alpha virt. eigenvalues -- 3.92201 3.93645 3.94106 3.95030 3.95552 Alpha virt. eigenvalues -- 3.96338 3.97227 3.97858 3.98724 3.99316 Alpha virt. eigenvalues -- 4.00579 4.00898 4.01517 4.01920 4.02587 Alpha virt. eigenvalues -- 4.03542 4.04990 4.05174 4.06227 4.06846 Alpha virt. eigenvalues -- 4.07468 4.07790 4.08421 4.09591 4.10566 Alpha virt. eigenvalues -- 4.10841 4.11439 4.12335 4.12901 4.12951 Alpha virt. eigenvalues -- 4.13649 4.14880 4.15553 4.16712 4.17590 Alpha virt. eigenvalues -- 4.18637 4.18891 4.19019 4.20523 4.20857 Alpha virt. eigenvalues -- 4.21315 4.21794 4.22532 4.22869 4.23663 Alpha virt. eigenvalues -- 4.23743 4.24472 4.24554 4.25660 4.26040 Alpha virt. eigenvalues -- 4.26636 4.27189 4.27870 4.29581 4.30105 Alpha virt. eigenvalues -- 4.30549 4.31402 4.31895 4.32639 4.32967 Alpha virt. eigenvalues -- 4.33844 4.34841 4.36302 4.37391 4.38190 Alpha virt. eigenvalues -- 4.38734 4.39264 4.39987 4.40681 4.41136 Alpha virt. eigenvalues -- 4.42833 4.44260 4.45554 4.46539 4.48119 Alpha virt. eigenvalues -- 4.49195 4.50800 4.51046 4.51362 4.53188 Alpha virt. eigenvalues -- 4.53618 4.54306 4.56182 4.56427 4.56981 Alpha virt. eigenvalues -- 4.57836 4.58244 4.59455 4.59657 4.62939 Alpha virt. eigenvalues -- 4.63818 4.64800 4.66323 4.67033 4.67478 Alpha virt. eigenvalues -- 4.68196 4.68708 4.70405 4.71179 4.72006 Alpha virt. eigenvalues -- 4.72383 4.72706 4.73574 4.73693 4.75082 Alpha virt. eigenvalues -- 4.75427 4.76058 4.76568 4.77132 4.78698 Alpha virt. eigenvalues -- 4.79867 4.80646 4.81166 4.82811 4.84026 Alpha virt. eigenvalues -- 4.85800 4.86358 4.87924 4.90749 4.91362 Alpha virt. eigenvalues -- 4.91956 4.94422 4.95093 4.95642 4.97045 Alpha virt. eigenvalues -- 4.97228 4.98769 4.99913 5.00829 5.01106 Alpha virt. eigenvalues -- 5.02645 5.03674 5.04628 5.05449 5.07981 Alpha virt. eigenvalues -- 5.08736 5.10974 5.11876 5.12332 5.13973 Alpha virt. eigenvalues -- 5.14486 5.15118 5.17645 5.19029 5.20109 Alpha virt. eigenvalues -- 5.21107 5.21643 5.22449 5.23175 5.23804 Alpha virt. eigenvalues -- 5.25411 5.25843 5.27950 5.28944 5.29930 Alpha virt. eigenvalues -- 5.31457 5.32680 5.33370 5.34366 5.35610 Alpha virt. eigenvalues -- 5.37204 5.37807 5.39332 5.40131 5.41777 Alpha virt. eigenvalues -- 5.42112 5.44217 5.45205 5.45920 5.48881 Alpha virt. eigenvalues -- 5.49604 5.53645 5.53721 5.54487 5.55553 Alpha virt. eigenvalues -- 5.56755 5.57092 5.59521 5.60234 5.60358 Alpha virt. eigenvalues -- 5.62889 5.64765 5.66254 5.67695 5.70141 Alpha virt. eigenvalues -- 5.70404 5.72020 5.73662 5.75475 5.76411 Alpha virt. eigenvalues -- 5.79468 5.80547 5.85445 5.86605 5.88950 Alpha virt. eigenvalues -- 5.90306 5.92743 5.94954 5.98073 6.01514 Alpha virt. eigenvalues -- 6.05591 6.07000 6.09452 6.16198 6.26263 Alpha virt. eigenvalues -- 6.26413 6.27970 6.30071 6.37221 6.40493 Alpha virt. eigenvalues -- 6.49478 6.51174 6.69056 6.79118 6.79350 Alpha virt. eigenvalues -- 6.81440 6.85414 6.89498 6.92307 6.93715 Alpha virt. eigenvalues -- 6.95814 6.99139 7.04945 7.26697 7.29713 Alpha virt. eigenvalues -- 7.36218 7.39679 7.47208 7.49559 7.56532 Alpha virt. eigenvalues -- 8.12166 8.13369 8.16383 8.21301 8.25309 Alpha virt. eigenvalues -- 10.77313 10.81853 11.05746 22.58755 22.73938 Alpha virt. eigenvalues -- 22.97427 23.06265 23.12668 23.14723 23.19409 Alpha virt. eigenvalues -- 23.19737 23.21425 23.23490 23.26084 23.27951 Alpha virt. eigenvalues -- 23.30152 23.39847 23.48866 23.57154 24.01525 Alpha virt. eigenvalues -- 24.04952 25.02806 44.32482 44.35961 44.44056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.397287 0.098018 0.104580 -0.190950 0.096821 0.342494 2 C 0.098018 5.901335 0.015080 0.167018 -0.201027 0.096328 3 C 0.104580 0.015080 5.444496 0.211483 0.146316 -0.172899 4 C -0.190950 0.167018 0.211483 5.292718 0.276162 0.085571 5 C 0.096821 -0.201027 0.146316 0.276162 5.117312 0.360823 6 C 0.342494 0.096328 -0.172899 0.085571 0.360823 5.060062 7 C -0.111024 0.206362 -0.059433 -0.001429 -0.004845 0.008227 8 O 0.033278 -0.117798 -0.001237 -0.000394 0.000477 -0.000611 9 C -0.001919 -0.000011 0.000721 -0.000112 0.000028 -0.000077 10 C 0.000497 0.006341 0.004813 0.000408 -0.000030 -0.000018 11 C 0.058521 0.113228 -0.105886 -0.001531 0.000806 -0.001808 12 C -0.019165 -0.057726 -0.007676 -0.003137 0.000290 0.001057 13 O 0.005440 -0.096399 0.298073 -0.066212 0.010046 -0.001581 14 H 0.445905 -0.058509 0.009782 -0.004410 0.011699 -0.037292 15 H -0.007595 0.026819 -0.077060 0.427317 -0.053448 0.016361 16 H 0.006367 -0.001052 0.006139 -0.028876 0.418804 -0.031151 17 H -0.000217 -0.000778 -0.000059 0.000008 -0.000002 0.000005 18 H 0.000525 -0.002291 0.000569 -0.000070 0.000012 -0.000014 19 H -0.000653 0.001922 -0.000002 0.000006 -0.000004 -0.000006 20 H -0.001304 -0.001418 0.002483 0.000191 -0.000025 0.000065 21 H -0.042446 0.012878 -0.003119 0.010180 -0.037344 0.429090 22 H 0.000022 -0.003243 0.000269 -0.000002 -0.000002 0.000014 23 H -0.005106 -0.007302 0.008337 0.007935 -0.001467 0.000878 24 C 0.000697 -0.003663 0.009669 -0.002143 0.000580 -0.000274 25 C -0.000147 0.001216 -0.001438 0.000615 -0.000092 0.000042 26 C -0.000194 -0.004962 0.008459 0.000240 -0.000001 -0.000004 27 C 0.000010 -0.000377 -0.000348 0.000004 0.000023 -0.000005 28 H -0.000054 0.000218 -0.000101 0.000518 -0.000050 0.000017 29 C 0.000004 0.000026 -0.000337 -0.000011 0.000002 -0.000001 30 H -0.000018 -0.000266 0.000297 0.000013 -0.000000 0.000000 31 C -0.000002 0.000008 0.000228 0.000002 -0.000002 0.000000 32 H 0.000000 -0.000001 -0.000004 -0.000001 0.000000 -0.000000 33 H 0.000000 0.000002 -0.000006 0.000000 0.000000 -0.000000 34 H 0.000409 -0.000836 -0.014159 -0.002853 0.002367 -0.000475 35 Cl -0.000697 0.003843 0.004956 -0.018376 -0.006215 0.000652 36 H -0.006512 -0.067733 0.010833 0.000680 -0.000155 0.000506 37 O -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 40 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.111024 0.033278 -0.001919 0.000497 0.058521 -0.019165 2 C 0.206362 -0.117798 -0.000011 0.006341 0.113228 -0.057726 3 C -0.059433 -0.001237 0.000721 0.004813 -0.105886 -0.007676 4 C -0.001429 -0.000394 -0.000112 0.000408 -0.001531 -0.003137 5 C -0.004845 0.000477 0.000028 -0.000030 0.000806 0.000290 6 C 0.008227 -0.000611 -0.000077 -0.000018 -0.001808 0.001057 7 C 5.001745 0.327833 -0.031955 -0.061795 0.041430 0.070953 8 O 0.327833 8.037382 0.288431 -0.055883 -0.097954 0.021150 9 C -0.031955 0.288431 4.710521 0.294713 -0.076455 0.011052 10 C -0.061795 -0.055883 0.294713 4.989920 0.317883 -0.021292 11 C 0.041430 -0.097954 -0.076455 0.317883 5.527087 0.017392 12 C 0.070953 0.021150 0.011052 -0.021292 0.017392 5.344626 13 O 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0.000001 -0.000004 0.000053 0.003851 0.012400 30 H 0.000046 0.000034 0.000073 -0.000933 -0.001406 -0.001381 31 C -0.000030 -0.000000 -0.000000 -0.000022 -0.000735 -0.008689 32 H 0.000000 0.000000 0.000000 -0.000003 0.000017 -0.000313 33 H -0.000001 -0.000000 -0.000000 -0.000003 0.000100 -0.000338 34 H -0.000180 0.000001 -0.000006 -0.000029 -0.002919 -0.005261 35 Cl 0.000954 0.000000 0.000004 0.000004 -0.000050 -0.002428 36 H 0.464444 -0.041074 0.000075 0.007314 -0.107031 0.015173 37 O 0.000000 0.000000 0.000000 0.000000 -0.000003 0.000040 38 C -0.000000 0.000000 0.000000 -0.000000 0.000003 0.000023 39 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000001 40 H -0.000000 0.000000 -0.000000 -0.000000 0.000001 -0.000004 41 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000003 13 14 15 16 17 18 1 C 0.005440 0.445905 -0.007595 0.006367 -0.000217 0.000525 2 C -0.096399 -0.058509 0.026819 -0.001052 -0.000778 -0.002291 3 C 0.298073 0.009782 -0.077060 0.006139 -0.000059 0.000569 4 C 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0.406036 -0.000049 -0.031291 -0.064768 -0.011204 12 C -0.001043 -0.003619 0.000039 0.004385 0.415930 0.243841 13 O 0.000011 -0.001894 0.000015 -0.000013 -0.029138 -0.043862 14 H -0.000207 -0.000063 -0.004334 -0.000009 -0.000071 0.000027 15 H 0.000000 -0.000004 -0.000058 0.000000 0.000270 -0.001053 16 H -0.000000 0.000000 -0.003519 -0.000000 0.000002 0.000005 17 H 0.001534 -0.008137 0.000000 -0.002721 0.000060 0.003850 18 H -0.011884 0.005895 -0.000000 0.008632 0.001761 -0.005755 19 H 0.586920 -0.000544 0.000001 -0.042539 -0.000122 0.000071 20 H -0.000544 0.565764 0.000000 0.004510 0.003723 -0.019361 21 H 0.000001 0.000000 0.488088 0.000000 -0.000001 -0.000002 22 H -0.042539 0.004510 0.000000 0.632396 0.000171 -0.000407 23 H -0.000122 0.003723 -0.000001 0.000171 0.476627 -0.020907 24 C 0.000071 -0.019361 -0.000002 -0.000407 -0.020907 5.429441 25 C -0.000003 0.000023 0.000000 0.000006 -0.006945 0.327382 26 C 0.000009 0.004397 -0.000000 -0.000030 0.018711 0.187442 27 C 0.000000 -0.000034 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-0.000006 0.000004 0.000075 10 C -0.000022 -0.000003 -0.000003 -0.000029 0.000004 0.007314 11 C -0.000735 0.000017 0.000100 -0.002919 -0.000050 -0.107031 12 C -0.008689 -0.000313 -0.000338 -0.005261 -0.002428 0.015173 13 O 0.000247 -0.000003 -0.000008 0.283578 -0.079858 0.001584 14 H -0.000000 0.000000 0.000000 0.000026 -0.000003 0.000810 15 H 0.000012 -0.000001 -0.000000 -0.001119 0.042462 0.000060 16 H -0.000000 0.000000 -0.000000 -0.000036 -0.000142 -0.000001 17 H -0.000069 0.000001 0.000012 0.000005 -0.000001 -0.000038 18 H 0.000016 -0.000003 -0.000000 -0.000006 0.000003 0.000455 19 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.001555 20 H 0.000076 0.000000 -0.000009 -0.000076 0.000030 -0.006411 21 H 0.000000 -0.000000 -0.000000 -0.000005 0.000003 0.000007 22 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.009291 23 H 0.000703 -0.000064 -0.000001 -0.000332 -0.001224 0.000636 24 C -0.155075 0.014217 0.010005 0.001557 0.001170 0.000112 25 C 0.068850 -0.036868 -0.000360 0.001954 -0.025116 0.000027 26 C 0.211007 -0.007669 -0.035116 0.003834 0.011515 0.000237 27 C 0.270044 0.439711 0.005201 0.000158 0.023350 0.000000 28 H 0.014025 -0.007011 0.000016 -0.000021 0.001474 -0.000002 29 C 0.089064 0.021353 0.444219 -0.000545 0.000208 0.000005 30 H 0.001165 0.000058 -0.002392 0.000272 0.000207 0.000041 31 C 5.039091 -0.077060 -0.046257 0.000138 -0.005098 0.000001 32 H -0.077060 0.500783 0.000029 0.000012 0.000256 0.000000 33 H -0.046257 0.000029 0.483267 -0.000005 -0.000004 -0.000000 34 H 0.000138 0.000012 -0.000005 0.345920 0.138350 0.000075 35 Cl -0.005098 0.000256 -0.000004 0.138350 17.659024 -0.000005 36 H 0.000001 0.000000 -0.000000 0.000075 -0.000005 0.616978 37 O 0.395361 0.011554 -0.009606 -0.000000 -0.000027 -0.000000 38 C -0.062442 -0.000451 0.003605 -0.000000 -0.000025 0.000000 39 H 0.003837 -0.000245 -0.000643 -0.000000 0.000000 0.000000 40 H -0.009895 0.000203 0.002545 0.000000 0.000001 0.000000 41 H -0.007811 0.000143 0.001514 -0.000000 0.000003 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 0.000000 4 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 0.000000 -0.000000 0.000000 10 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 11 C -0.000003 0.000003 -0.000000 0.000001 -0.000000 12 C 0.000040 0.000023 -0.000001 -0.000004 0.000003 13 O -0.000000 0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000001 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 0.000000 0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 0.000000 -0.000000 24 C -0.002493 0.001039 -0.000087 0.000392 0.000200 25 C 0.001895 -0.000575 0.000142 -0.000471 -0.000195 26 C 0.016538 -0.006013 0.000571 -0.002590 -0.002293 27 C -0.054210 0.001149 -0.001237 0.003306 0.001891 28 H -0.000142 0.000025 0.000000 -0.000002 -0.000002 29 C -0.094421 -0.009287 -0.001262 0.006768 0.005932 30 H -0.000061 -0.000104 0.000002 -0.000029 -0.000003 31 C 0.395361 -0.062442 0.003837 -0.009895 -0.007811 32 H 0.011554 -0.000451 -0.000245 0.000203 0.000143 33 H -0.009606 0.003605 -0.000643 0.002545 0.001514 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000027 -0.000025 0.000000 0.000001 0.000003 36 H -0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.879766 0.242349 -0.028409 -0.041491 -0.041082 38 C 0.242349 4.753714 0.404916 0.408884 0.410012 39 H -0.028409 0.404916 0.529520 -0.020446 -0.020073 40 H -0.041491 0.408884 -0.020446 0.565686 -0.038431 41 H -0.041082 0.410012 -0.020073 -0.038431 0.563649 Mulliken charges: 1 1 C -0.202872 2 C -0.025251 3 C 0.156181 4 C -0.160562 5 C -0.137859 6 C -0.155975 7 C 0.150122 8 O -0.350344 9 C 0.015989 10 C -0.201326 11 C 0.074372 12 C 0.123088 13 O -0.249871 14 H 0.146021 15 H 0.120752 16 H 0.154673 17 H 0.100987 18 H 0.094921 19 H 0.102477 20 H 0.086710 21 H 0.150959 22 H 0.084923 23 H 0.197067 24 C -0.044581 25 C -0.097251 26 C -0.167597 27 C -0.197654 28 H 0.141043 29 C -0.189378 30 H 0.149997 31 C 0.279312 32 H 0.141357 33 H 0.144235 34 H 0.250208 35 Cl -0.749200 36 H 0.101173 37 O -0.275558 38 C -0.146822 39 H 0.133413 40 H 0.125576 41 H 0.126544 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.056850 2 C -0.025251 3 C 0.156181 4 C -0.039810 5 C 0.016814 6 C -0.005017 7 C 0.251295 8 O -0.350344 9 C 0.203389 10 C -0.005419 11 C 0.161082 12 C 0.320155 13 O 0.000338 24 C -0.044581 25 C 0.043793 26 C -0.017600 27 C -0.056297 29 C -0.045144 31 C 0.279312 35 Cl -0.749200 37 O -0.275558 38 C 0.238711 Electronic spatial extent (au): = 8620.8118 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4703 Y= 12.5794 Z= 1.0134 Tot= 12.7055 Quadrupole moment (field-independent basis, Debye-Ang): XX= -107.4153 YY= -164.4780 ZZ= -133.6523 XY= -16.6609 XZ= 8.1481 YZ= -12.1533 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 27.7666 YY= -29.2962 ZZ= 1.5296 XY= -16.6609 XZ= 8.1481 YZ= -12.1533 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -199.0994 YYY= 331.3135 ZZZ= 11.9366 XYY= 51.8467 XXY= 54.8935 XXZ= -28.4512 XZZ= -21.9522 YZZ= 67.7329 YYZ= 34.5041 XYZ= 7.3243 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6481.0144 YYYY= -3475.8331 ZZZZ= -514.5490 XXXY= -207.4558 XXXZ= 371.6916 YYYX= -122.0753 YYYZ= -110.0796 ZZZX= -19.8685 ZZZY= -31.7472 XXYY= -1817.8343 XXZZ= -1410.6907 YYZZ= -620.2507 XXYZ= -65.0143 YYXZ= 9.9866 ZZXY= 39.6237 N-N= 1.922934125269D+03 E-N=-7.091171620800D+03 KE= 1.378309045785D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 492.172 2.634 355.333 16.679 -31.681 288.629 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54069 LenP2D= 109815. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081777 0.000002173 -0.000105286 2 6 -0.000008377 0.000117755 0.000042504 3 6 0.000070708 0.000392058 0.000411675 4 6 -0.000283711 0.000206992 0.000059015 5 6 -0.000163015 0.000075460 -0.000122758 6 6 -0.000048773 -0.000014563 -0.000098926 7 6 0.000054400 0.000097336 -0.000069151 8 8 0.000032966 0.000129104 0.000000096 9 6 -0.000132992 -0.000011092 0.000069119 10 6 -0.000071147 -0.000286754 -0.000068335 11 6 0.000087008 -0.000112355 -0.000020816 12 6 0.001563592 -0.002145839 -0.000928732 13 8 -0.000921756 0.001766578 0.001544603 14 1 0.000137542 -0.000016508 -0.000135609 15 1 -0.000261646 0.000199915 0.000139736 16 1 -0.000200020 0.000022002 -0.000176259 17 1 -0.000076569 -0.000221309 -0.000013429 18 1 -0.000070869 -0.000237342 -0.000027240 19 1 -0.000186916 -0.000001848 0.000087161 20 1 0.000121038 -0.000153592 -0.000081516 21 1 -0.000062382 -0.000107287 -0.000092492 22 1 -0.000128173 0.000028581 0.000075653 23 1 -0.000145921 0.000290627 -0.000231833 24 6 -0.000061277 -0.000393275 -0.000231346 25 6 0.000164953 -0.000020333 -0.000150129 26 6 0.000166166 -0.000250712 -0.000068278 27 6 0.000078777 0.000054400 -0.000018720 28 1 0.000062563 -0.000032454 -0.000071219 29 6 0.000080863 -0.000034013 0.000006752 30 1 0.000100367 -0.000228160 -0.000096988 31 6 0.000004161 0.000009708 0.000004699 32 1 0.000074188 0.000138684 0.000035178 33 1 0.000076559 0.000051295 0.000063222 34 1 -0.000904553 -0.000016548 0.000525145 35 17 0.000482351 0.000545466 -0.000230037 36 1 0.000255316 0.000065047 -0.000054720 37 8 -0.000027471 0.000030029 0.000049229 38 6 0.000011848 0.000009689 0.000019369 39 1 -0.000004924 0.000032477 -0.000035924 40 1 0.000015916 0.000010851 -0.000019611 41 1 0.000037435 0.000007756 0.000016199 ------------------------------------------------------------------- Cartesian Forces: Max 0.002145839 RMS 0.000381361 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 40 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09968 NET REACTION COORDINATE UP TO THIS POINT = 0.19968 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.284924 -0.417214 0.171218 2 6 0 2.974529 -0.283309 -0.277019 3 6 0 2.183322 -1.424820 -0.343238 4 6 0 2.665036 -2.681877 -0.003665 5 6 0 3.985289 -2.793767 0.419091 6 6 0 4.790030 -1.663771 0.518822 7 6 0 2.409066 1.034023 -0.728186 8 8 0 3.123628 2.104435 -0.121553 9 6 0 2.222571 3.199827 0.027750 10 6 0 0.907816 2.553575 0.447066 11 6 0 0.891774 1.278737 -0.425937 12 6 0 0.202417 0.139822 0.245867 13 8 0 0.854663 -1.217225 -0.711906 14 1 0 4.901392 0.465528 0.248465 15 1 0 2.019224 -3.544949 -0.065115 16 1 0 4.378120 -3.765212 0.686696 17 1 0 0.041546 3.185781 0.268377 18 1 0 0.941417 2.301272 1.506877 19 1 0 2.641030 3.874704 0.770311 20 1 0 0.393651 1.497696 -1.366069 21 1 0 5.810130 -1.751735 0.866256 22 1 0 2.113288 3.735269 -0.921866 23 1 0 0.662456 -0.161283 1.181249 24 6 0 -1.245034 0.034343 0.258985 25 6 0 -1.861842 -0.665525 1.311336 26 6 0 -2.058507 0.582596 -0.739543 27 6 0 -3.227956 -0.811983 1.363811 28 1 0 -1.249168 -1.099179 2.089778 29 6 0 -3.433561 0.434675 -0.705874 30 1 0 -1.622144 1.128537 -1.562917 31 6 0 -4.027512 -0.269462 0.348404 32 1 0 -3.704176 -1.352133 2.169599 33 1 0 -4.033068 0.861313 -1.494107 34 1 0 0.261106 -2.096183 -0.644293 35 17 0 -0.751179 -3.568236 -0.586729 36 1 0 2.525676 1.096930 -1.816182 37 8 0 -5.351117 -0.474006 0.470045 38 6 0 -6.228074 0.042457 -0.533671 39 1 0 -7.227563 -0.248512 -0.227571 40 1 0 -6.161646 1.129531 -0.586217 41 1 0 -6.001554 -0.390669 -1.508344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391396 0.000000 3 C 2.386769 1.390483 0.000000 4 C 2.789861 2.433853 1.388363 0.000000 5 C 2.408158 2.794388 2.387938 1.390795 0.000000 6 C 1.389196 2.415592 2.755935 2.413532 1.390843 7 C 2.536506 1.502885 2.499011 3.794518 4.295661 8 O 2.791600 2.397440 3.659093 4.809676 5.002713 9 C 4.166157 3.576389 4.639670 5.898408 6.259672 10 C 4.506277 3.583784 4.251955 5.540843 6.169739 11 C 3.840092 2.607687 2.997358 4.359958 5.183550 12 C 4.121010 2.852552 2.592129 3.753498 4.790206 13 O 3.631338 2.356938 1.394398 2.433980 3.683132 14 H 1.079460 2.133001 3.363248 3.869240 3.389891 15 H 3.869364 3.405262 2.144581 1.079696 2.159663 16 H 3.388731 3.875883 3.369768 2.141231 1.081497 17 H 5.567519 4.575416 5.120441 6.433204 7.164553 18 H 4.511451 3.741107 4.341545 5.484923 6.033892 19 H 4.634853 4.300836 5.434561 6.602149 6.811673 20 H 4.601319 3.319478 3.576339 4.948148 5.873952 21 H 2.142494 3.391753 3.837120 3.393161 2.148448 22 H 4.811855 4.160112 5.192902 6.505942 6.923212 23 H 3.769341 2.736259 2.496722 3.430414 4.307212 24 C 5.549057 4.265315 3.774315 4.768174 5.948119 25 C 6.256537 5.104844 4.435932 5.127136 6.286052 26 C 6.486002 5.127881 4.709553 5.788796 7.019240 27 C 7.617184 6.437596 5.707146 6.331970 7.539952 28 H 5.896789 4.909887 4.219905 4.712582 5.749988 29 C 7.814731 6.462432 5.927782 6.884684 8.168704 30 H 6.347441 4.977573 4.742237 5.943940 7.124333 31 C 8.315636 7.029930 6.355130 7.122773 8.401315 32 H 8.288143 7.192595 6.401739 6.859894 8.016885 33 H 8.578865 7.204018 6.722678 7.722707 9.017427 34 H 4.435663 3.283910 2.058221 2.555840 3.935346 35 Cl 5.988802 4.976702 3.642089 3.577166 4.903632 36 H 3.055707 2.115550 2.940407 4.193331 4.718521 37 O 9.640841 8.361271 7.637621 8.328133 9.620414 38 C 10.546624 9.211943 8.540535 9.316131 10.642589 39 H 11.520627 10.202271 9.484821 10.189942 11.516273 40 H 10.587584 9.249941 8.730534 9.632056 10.925347 41 H 10.422728 9.060780 8.331814 9.089745 10.451168 6 7 8 9 10 6 C 0.000000 7 C 3.808164 0.000000 8 O 4.169694 1.422808 0.000000 9 C 5.521557 2.301505 1.426212 0.000000 10 C 5.732603 2.438032 2.331282 1.523827 0.000000 11 C 4.974669 1.566338 2.399083 2.380639 1.545187 12 C 4.936968 2.572484 3.539517 3.673177 2.522751 13 O 4.147434 2.735791 4.065728 4.682800 3.945247 14 H 2.149281 2.736554 2.446094 3.834213 4.510879 15 H 3.399586 4.643127 5.756599 6.748480 6.220093 16 H 2.148001 5.376963 6.056383 7.320682 7.213009 17 H 6.791832 3.350873 3.289466 2.194304 1.087216 18 H 5.613345 2.958955 2.729940 2.153270 1.089947 19 H 5.946105 3.220057 2.040141 1.087181 2.203157 20 H 5.733746 2.164205 3.061001 2.860932 2.160255 21 H 1.081227 4.676530 4.802406 6.171843 6.537897 22 H 6.195980 2.724284 2.078680 1.095632 2.173369 23 H 4.442201 2.850499 3.590005 3.880925 2.823062 24 C 6.274799 3.914883 4.849257 4.700856 3.319137 25 C 6.772885 5.028793 5.880541 5.768099 4.333656 26 C 7.316564 4.490336 5.436215 5.076048 3.753914 27 C 8.107260 6.289691 7.145238 6.898401 5.410362 28 H 6.265667 5.086664 5.854441 5.897999 4.549033 29 C 8.575011 5.873330 6.791632 6.338462 4.966545 30 H 7.297026 4.117810 5.054924 4.647827 3.531496 31 C 8.928728 6.654897 7.549507 7.155580 5.686540 32 H 8.658737 7.173745 7.988501 7.773943 6.284278 33 H 9.395477 6.489803 7.392398 6.849651 5.571736 34 H 4.695846 3.797231 5.110037 5.687417 4.819704 35 Cl 5.962737 5.584617 6.885471 7.418049 6.426318 36 H 4.266265 1.096034 2.060189 2.813207 3.140314 37 O 10.210818 7.995646 8.878044 8.429320 6.952771 38 C 11.198999 8.696046 9.585193 9.038672 7.628138 39 H 12.123639 9.734481 10.615779 10.062866 8.630830 40 H 11.356182 8.572419 9.347869 8.657839 7.285113 41 H 11.053890 8.566033 9.561259 9.104256 7.760902 11 12 13 14 15 11 C 0.000000 12 C 1.491194 0.000000 13 O 2.512565 1.784469 0.000000 14 H 4.146464 4.710251 4.486645 0.000000 15 H 4.966818 4.120078 2.681947 4.948652 0.000000 16 H 6.231692 5.734119 4.567611 4.285443 2.485584 17 H 2.200404 3.050287 4.583511 5.569406 7.023187 18 H 2.187193 2.609240 4.160570 4.542572 6.149076 19 H 3.351113 4.491239 5.596054 4.123596 7.492386 20 H 1.086240 2.116301 2.830416 4.898145 5.455569 21 H 5.919776 5.950573 5.228092 2.474616 4.295816 22 H 2.787937 4.235831 5.114237 4.453584 7.331061 23 H 2.170090 1.085007 2.176234 4.385380 3.852719 24 C 2.565849 1.451348 2.630167 6.161541 4.855075 25 C 3.792185 2.458652 3.431804 6.939042 5.024776 26 C 3.047477 2.505765 3.424424 7.030651 5.841179 27 C 4.954441 3.731379 4.597891 8.304357 6.086365 28 H 4.070251 2.653720 3.505634 6.608187 4.616031 29 C 4.415804 3.770024 4.595397 8.389467 6.780918 30 H 2.763162 2.752867 3.515877 6.802735 6.111010 31 C 5.214968 4.250920 5.085090 8.959661 6.889327 32 H 5.897545 4.603058 5.394838 9.002802 6.523779 33 H 5.056609 4.635449 5.368619 9.111409 7.621509 34 H 3.440277 2.407395 1.062755 5.375094 2.350606 35 Cl 5.120380 3.918195 2.849851 6.994309 2.819176 36 H 2.153014 3.250482 3.060560 3.210213 4.986960 37 O 6.545883 5.591850 6.360903 10.297853 8.002438 38 C 7.227187 6.478300 7.196091 11.164934 9.005940 39 H 8.264107 7.455169 8.154469 12.159277 9.818145 40 H 7.056818 6.494088 7.399436 11.114333 9.436575 41 H 7.174711 6.468997 6.951634 11.076718 8.738722 16 17 18 19 20 16 H 0.000000 17 H 8.203486 0.000000 18 H 7.020389 1.768051 0.000000 19 H 7.835356 2.735667 2.430412 0.000000 20 H 6.912889 2.375926 3.033084 3.907045 0.000000 21 H 2.477294 7.616633 6.367231 6.458268 6.699278 22 H 7.998385 2.451679 3.054245 1.778037 2.856782 23 H 5.199909 3.524443 2.499606 4.513626 3.051769 24 C 6.799957 3.403959 3.387738 5.487378 2.732671 25 C 6.995381 4.420770 4.086365 6.417340 4.115248 26 C 7.897326 3.493235 4.123080 5.933236 2.691286 27 C 8.187335 5.279369 5.205430 7.534075 5.089489 28 H 6.383004 4.831597 4.086748 6.450904 4.624445 29 C 8.977787 4.538074 5.246035 7.135376 4.026589 30 H 8.063045 3.217725 4.167827 5.582118 2.058751 31 C 9.109849 5.338758 5.713229 7.862670 5.060528 32 H 8.564196 6.183667 5.947109 8.339033 6.116752 33 H 9.844223 5.011185 5.985389 7.664966 4.474060 34 H 4.637563 5.364729 4.942466 6.581538 3.668037 35 Cl 5.288678 6.853930 6.457491 8.291321 5.251825 36 H 5.773766 3.857407 3.873375 3.797273 2.215569 37 O 10.273122 6.520393 6.955083 9.103618 6.345178 38 C 11.334857 7.059171 7.788946 9.749231 6.830655 39 H 12.161207 8.054829 8.731663 10.741779 7.901159 40 H 11.690401 6.590757 7.497167 9.320045 6.611779 41 H 11.132985 7.243396 8.033863 9.903532 6.669693 21 22 23 24 25 21 H 0.000000 22 H 6.853557 0.000000 23 H 5.396972 4.659519 0.000000 24 C 7.303026 5.135132 2.127759 0.000000 25 C 7.761256 6.336863 2.577453 1.406310 0.000000 26 C 8.363201 5.232252 3.412688 1.399778 2.408855 27 C 9.100423 7.377717 3.948677 2.422579 1.374945 28 H 7.194201 6.614227 2.315034 2.153298 1.081387 29 C 9.627970 6.458181 4.549039 2.425051 2.783860 30 H 8.332799 4.599940 3.796509 2.158425 3.396681 31 C 9.962153 7.440489 4.764571 2.800442 2.402963 32 H 9.611472 8.323563 4.632757 3.408833 2.145284 33 H 10.454084 6.809168 5.500107 3.395637 3.862119 34 H 5.761256 6.124823 2.690265 2.761071 3.221518 35 Cl 6.961438 7.852303 4.090408 3.733322 3.641696 36 H 5.108621 2.816150 3.746903 4.433245 5.669032 37 O 11.241131 8.681748 6.063553 4.142812 3.594370 38 C 12.251419 9.130491 7.103652 5.045697 4.792627 39 H 13.169570 10.178607 8.015285 6.008943 5.597598 40 H 12.398983 8.681996 7.166485 5.107532 5.031029 41 H 12.124648 9.122389 7.189962 5.092011 5.016309 26 27 28 29 30 26 C 0.000000 27 C 2.781467 0.000000 28 H 3.389462 2.127231 0.000000 29 C 1.383397 2.424876 3.865223 0.000000 30 H 1.080004 3.861345 4.294649 2.120661 0.000000 31 C 2.405538 1.401666 3.382308 1.400031 3.375403 32 H 3.861931 1.080668 2.469295 3.396213 4.941686 33 H 2.132121 3.408199 4.943466 1.078304 2.426664 34 H 3.544790 4.225543 3.278733 4.478795 3.845688 35 Cl 4.354522 4.187596 3.675312 4.820027 4.875571 36 H 4.736921 6.845479 5.859084 6.097858 4.155665 37 O 3.663440 2.328274 4.454252 2.426007 4.539419 38 C 4.209445 3.651193 5.742414 2.827152 4.842883 39 H 5.260418 4.341296 6.467994 3.884581 5.924537 40 H 4.142269 4.022265 6.021672 2.817727 4.643385 41 H 4.133512 4.014925 6.002802 2.814203 4.635752 31 32 33 34 35 31 C 0.000000 32 H 2.143239 0.000000 33 H 2.161835 4.293048 0.000000 34 H 4.765984 4.918848 5.282887 0.000000 35 Cl 4.742440 4.607455 5.587041 1.787449 0.000000 36 H 7.035391 7.790726 6.570873 4.086266 5.832075 37 O 1.344830 2.524284 2.716289 5.947290 5.643621 38 C 2.391197 3.952545 2.531998 6.833409 6.560205 39 H 3.251540 4.402120 3.611181 7.724488 7.286502 40 H 2.717577 4.448859 2.329603 7.187513 7.165345 41 H 2.712756 4.441804 2.332938 6.547997 6.205863 36 37 38 39 40 36 H 0.000000 37 O 8.350961 0.000000 38 C 8.909820 1.429416 0.000000 39 H 9.972942 2.014588 1.085052 0.000000 40 H 8.774020 2.084221 1.090369 1.778710 0.000000 41 H 8.661487 2.084235 1.090366 1.778676 1.785205 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4196012 0.1598177 0.1232376 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1924.7516832454 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1924.6599911846 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54079 LenP2D= 109855. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.74D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001283 0.001534 0.000163 Rot= 1.000000 -0.000141 0.000040 -0.000099 Ang= -0.02 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26391468. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 2953. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 2789 670. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 2953. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2789 670. Error on total polarization charges = 0.01947 SCF Done: E(RB3LYP) = -1383.68497528 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.46663319D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.43281 -19.21221 -19.17895 -19.14464 -10.27622 Alpha occ. eigenvalues -- -10.26075 -10.25394 -10.24707 -10.22941 -10.22641 Alpha occ. eigenvalues -- -10.20809 -10.20246 -10.20049 -10.19958 -10.19869 Alpha occ. eigenvalues -- -10.19097 -10.18889 -10.18886 -10.18766 -10.18749 Alpha occ. eigenvalues -- -10.18689 -10.18317 -9.36604 -7.12287 -7.12133 Alpha occ. eigenvalues -- -7.12128 -1.09754 -1.09011 -1.05933 -0.88832 Alpha occ. eigenvalues -- -0.87525 -0.84376 -0.79706 -0.78866 -0.77571 Alpha occ. eigenvalues -- -0.75927 -0.74500 -0.73186 -0.72237 -0.68523 Alpha occ. eigenvalues -- -0.64949 -0.64507 -0.63053 -0.61296 -0.60615 Alpha occ. eigenvalues -- -0.57889 -0.56376 -0.55494 -0.53276 -0.52465 Alpha occ. eigenvalues -- -0.51538 -0.50029 -0.49539 -0.48535 -0.48399 Alpha occ. eigenvalues -- -0.47466 -0.46560 -0.46085 -0.44878 -0.44740 Alpha occ. eigenvalues -- -0.44523 -0.43336 -0.42534 -0.41191 -0.40595 Alpha occ. eigenvalues -- -0.40212 -0.39451 -0.38097 -0.37599 -0.37382 Alpha occ. eigenvalues -- -0.36830 -0.36109 -0.35316 -0.34793 -0.34351 Alpha occ. eigenvalues -- -0.33798 -0.28369 -0.28027 -0.27843 -0.26889 Alpha occ. eigenvalues -- -0.26403 -0.26206 -0.26087 -0.24538 Alpha virt. eigenvalues -- -0.07747 -0.03161 -0.03006 -0.01739 0.01957 Alpha virt. eigenvalues -- 0.03144 0.04481 0.04557 0.05480 0.05676 Alpha virt. eigenvalues -- 0.06436 0.07439 0.07647 0.08597 0.09007 Alpha virt. eigenvalues -- 0.09463 0.10012 0.10078 0.10708 0.11448 Alpha virt. eigenvalues -- 0.11602 0.11825 0.12165 0.12408 0.13084 Alpha virt. eigenvalues -- 0.13418 0.14093 0.14148 0.14833 0.15113 Alpha virt. eigenvalues -- 0.16114 0.16930 0.17104 0.17880 0.18155 Alpha virt. eigenvalues -- 0.18773 0.19036 0.19499 0.19768 0.20370 Alpha virt. eigenvalues -- 0.20736 0.21143 0.21889 0.22207 0.22413 Alpha virt. eigenvalues -- 0.22776 0.23014 0.23777 0.24033 0.24435 Alpha virt. eigenvalues -- 0.24699 0.25274 0.26007 0.26617 0.27023 Alpha virt. eigenvalues -- 0.27602 0.28279 0.28800 0.29225 0.29459 Alpha virt. eigenvalues -- 0.29824 0.30784 0.31216 0.31552 0.32120 Alpha virt. eigenvalues -- 0.32442 0.32882 0.33094 0.33672 0.34079 Alpha virt. eigenvalues -- 0.34281 0.34847 0.35698 0.35856 0.36179 Alpha virt. eigenvalues -- 0.36587 0.36780 0.37101 0.37650 0.38382 Alpha virt. eigenvalues -- 0.38570 0.39046 0.39307 0.39603 0.39840 Alpha virt. eigenvalues -- 0.40059 0.40892 0.40962 0.41510 0.41550 Alpha virt. eigenvalues -- 0.41970 0.42261 0.42962 0.43331 0.43520 Alpha virt. eigenvalues -- 0.43700 0.43872 0.44492 0.44744 0.45044 Alpha virt. eigenvalues -- 0.45407 0.45842 0.46263 0.46498 0.46609 Alpha virt. eigenvalues -- 0.46900 0.47238 0.48102 0.48674 0.49234 Alpha virt. eigenvalues -- 0.49329 0.49816 0.50220 0.50372 0.51092 Alpha virt. eigenvalues -- 0.51627 0.52407 0.52716 0.53301 0.54142 Alpha virt. eigenvalues -- 0.55095 0.55756 0.57062 0.58081 0.58813 Alpha virt. eigenvalues -- 0.59433 0.59797 0.60006 0.61186 0.61401 Alpha virt. eigenvalues -- 0.61743 0.61957 0.62810 0.63032 0.63595 Alpha virt. eigenvalues -- 0.64009 0.64469 0.64562 0.66046 0.66376 Alpha virt. eigenvalues -- 0.66405 0.66670 0.67425 0.68066 0.68862 Alpha virt. eigenvalues -- 0.69579 0.69874 0.70465 0.71071 0.71690 Alpha virt. eigenvalues -- 0.72184 0.72407 0.72843 0.73628 0.73948 Alpha virt. eigenvalues -- 0.75013 0.75512 0.75829 0.76817 0.77662 Alpha virt. eigenvalues -- 0.78028 0.78698 0.79650 0.80210 0.80434 Alpha virt. eigenvalues -- 0.81075 0.81831 0.82363 0.82837 0.83372 Alpha virt. eigenvalues -- 0.83856 0.85142 0.85322 0.86245 0.86477 Alpha virt. eigenvalues -- 0.86992 0.87141 0.87656 0.88221 0.88938 Alpha virt. eigenvalues -- 0.90090 0.90276 0.91611 0.92249 0.92753 Alpha virt. eigenvalues -- 0.93151 0.94059 0.94637 0.95106 0.95500 Alpha virt. eigenvalues -- 0.96370 0.96751 0.97103 0.97909 0.98613 Alpha virt. eigenvalues -- 0.98808 0.98974 0.99782 1.00833 1.01140 Alpha virt. eigenvalues -- 1.01316 1.02517 1.03255 1.03612 1.03810 Alpha virt. eigenvalues -- 1.04949 1.05480 1.05698 1.06248 1.06616 Alpha virt. eigenvalues -- 1.07214 1.08136 1.08651 1.08811 1.09591 Alpha virt. eigenvalues -- 1.10600 1.12037 1.12210 1.13229 1.13999 Alpha virt. eigenvalues -- 1.14361 1.15108 1.15297 1.15932 1.16673 Alpha virt. eigenvalues -- 1.17094 1.18138 1.18808 1.19457 1.19590 Alpha virt. eigenvalues -- 1.19936 1.21385 1.21405 1.22350 1.23227 Alpha virt. eigenvalues -- 1.23719 1.24285 1.24898 1.25178 1.26064 Alpha virt. eigenvalues -- 1.26537 1.27320 1.28125 1.28681 1.29251 Alpha virt. eigenvalues -- 1.30076 1.30421 1.30845 1.31554 1.32077 Alpha virt. eigenvalues -- 1.32797 1.33317 1.33475 1.33905 1.34921 Alpha virt. eigenvalues -- 1.35752 1.36649 1.36986 1.37351 1.38426 Alpha virt. eigenvalues -- 1.38731 1.38963 1.39094 1.39910 1.40432 Alpha virt. eigenvalues -- 1.40798 1.41141 1.41770 1.42203 1.42492 Alpha virt. eigenvalues -- 1.43287 1.43724 1.45452 1.45608 1.46343 Alpha virt. eigenvalues -- 1.46376 1.47734 1.48016 1.48337 1.49023 Alpha virt. eigenvalues -- 1.49776 1.50845 1.51346 1.51819 1.52282 Alpha virt. eigenvalues -- 1.53288 1.53411 1.53783 1.54002 1.55510 Alpha virt. eigenvalues -- 1.56330 1.56479 1.57151 1.58160 1.58473 Alpha virt. eigenvalues -- 1.59277 1.59585 1.60373 1.60808 1.62349 Alpha virt. eigenvalues -- 1.62827 1.63280 1.64091 1.65298 1.66385 Alpha virt. eigenvalues -- 1.66758 1.67330 1.68031 1.68513 1.68998 Alpha virt. eigenvalues -- 1.70076 1.71267 1.71642 1.73642 1.74019 Alpha virt. eigenvalues -- 1.74066 1.76042 1.76985 1.77441 1.78770 Alpha virt. eigenvalues -- 1.79621 1.80557 1.80922 1.81117 1.82814 Alpha virt. eigenvalues -- 1.83191 1.84959 1.85591 1.86411 1.87361 Alpha virt. eigenvalues -- 1.88454 1.89301 1.89865 1.90377 1.91798 Alpha virt. eigenvalues -- 1.92367 1.93064 1.93480 1.94068 1.95860 Alpha virt. eigenvalues -- 1.96648 1.97639 1.98681 1.99266 2.00124 Alpha virt. eigenvalues -- 2.00445 2.01625 2.02007 2.03003 2.03850 Alpha virt. eigenvalues -- 2.04778 2.06480 2.06858 2.08438 2.09741 Alpha virt. eigenvalues -- 2.10996 2.11237 2.12965 2.13761 2.14497 Alpha virt. eigenvalues -- 2.14989 2.15430 2.16029 2.16502 2.16709 Alpha virt. eigenvalues -- 2.17844 2.18176 2.19040 2.19182 2.20011 Alpha virt. eigenvalues -- 2.21629 2.22338 2.23269 2.23597 2.25074 Alpha virt. eigenvalues -- 2.25528 2.26305 2.27551 2.27760 2.29184 Alpha virt. eigenvalues -- 2.30957 2.31582 2.32299 2.33392 2.34813 Alpha virt. eigenvalues -- 2.35099 2.35502 2.36608 2.36943 2.38693 Alpha virt. eigenvalues -- 2.39634 2.39701 2.40881 2.41498 2.43591 Alpha virt. eigenvalues -- 2.44388 2.44999 2.46549 2.48775 2.49553 Alpha virt. eigenvalues -- 2.51619 2.51996 2.54167 2.55169 2.55446 Alpha virt. eigenvalues -- 2.56689 2.57183 2.58958 2.59402 2.61105 Alpha virt. eigenvalues -- 2.62005 2.63082 2.64299 2.65121 2.65448 Alpha virt. eigenvalues -- 2.66697 2.68102 2.68845 2.69153 2.69293 Alpha virt. eigenvalues -- 2.70565 2.71008 2.71676 2.72169 2.72562 Alpha virt. eigenvalues -- 2.72936 2.73860 2.75046 2.75951 2.76144 Alpha virt. eigenvalues -- 2.77105 2.77464 2.77741 2.78274 2.78528 Alpha virt. eigenvalues -- 2.79322 2.79698 2.80181 2.80799 2.81499 Alpha virt. eigenvalues -- 2.82194 2.83431 2.83723 2.84636 2.85417 Alpha virt. eigenvalues -- 2.85819 2.86361 2.86668 2.87803 2.88191 Alpha virt. eigenvalues -- 2.88662 2.89805 2.90155 2.90558 2.91750 Alpha virt. eigenvalues -- 2.92766 2.93635 2.94140 2.94664 2.94868 Alpha virt. eigenvalues -- 2.95357 2.97031 2.97204 2.97991 2.99103 Alpha virt. eigenvalues -- 2.99742 3.00126 3.00362 3.00583 3.01571 Alpha virt. eigenvalues -- 3.02414 3.02518 3.02656 3.03290 3.04105 Alpha virt. eigenvalues -- 3.04253 3.04717 3.05740 3.06092 3.06325 Alpha virt. eigenvalues -- 3.07070 3.07322 3.07953 3.08075 3.08480 Alpha virt. eigenvalues -- 3.10088 3.10846 3.11480 3.11965 3.12482 Alpha virt. eigenvalues -- 3.13029 3.13539 3.14073 3.14300 3.15222 Alpha virt. eigenvalues -- 3.16086 3.16745 3.17594 3.17761 3.18542 Alpha virt. eigenvalues -- 3.18571 3.19397 3.19841 3.20206 3.21059 Alpha virt. eigenvalues -- 3.21138 3.21650 3.22615 3.23393 3.24104 Alpha virt. eigenvalues -- 3.25120 3.25577 3.25951 3.26654 3.27085 Alpha virt. eigenvalues -- 3.27968 3.28252 3.29139 3.29342 3.29864 Alpha virt. eigenvalues -- 3.30290 3.30439 3.31140 3.31807 3.33042 Alpha virt. eigenvalues -- 3.33577 3.34011 3.34822 3.35268 3.35557 Alpha virt. eigenvalues -- 3.36436 3.36709 3.38064 3.38528 3.38798 Alpha virt. eigenvalues -- 3.39334 3.39794 3.39997 3.41501 3.42017 Alpha virt. eigenvalues -- 3.42238 3.43440 3.43719 3.45370 3.45379 Alpha virt. eigenvalues -- 3.46316 3.46769 3.47212 3.47986 3.48007 Alpha virt. eigenvalues -- 3.49352 3.49777 3.50272 3.51599 3.51807 Alpha virt. eigenvalues -- 3.52364 3.52766 3.53320 3.54279 3.54510 Alpha virt. eigenvalues -- 3.55363 3.56155 3.57289 3.57701 3.58729 Alpha virt. eigenvalues -- 3.58962 3.59755 3.60435 3.60939 3.61186 Alpha virt. eigenvalues -- 3.61652 3.62994 3.63916 3.65055 3.65681 Alpha virt. eigenvalues -- 3.66340 3.66396 3.67616 3.68221 3.69591 Alpha virt. eigenvalues -- 3.69800 3.70665 3.72169 3.72584 3.72892 Alpha virt. eigenvalues -- 3.73347 3.75096 3.75305 3.75597 3.76548 Alpha virt. eigenvalues -- 3.76798 3.77373 3.78196 3.78830 3.79111 Alpha virt. eigenvalues -- 3.80193 3.80298 3.80620 3.81153 3.82522 Alpha virt. eigenvalues -- 3.82785 3.83445 3.83803 3.84688 3.84945 Alpha virt. eigenvalues -- 3.86183 3.86586 3.86959 3.87376 3.87669 Alpha virt. eigenvalues -- 3.88870 3.89363 3.90524 3.90956 3.91910 Alpha virt. eigenvalues -- 3.92361 3.93494 3.94301 3.94995 3.95588 Alpha virt. eigenvalues -- 3.96343 3.97255 3.97977 3.98815 3.99499 Alpha virt. eigenvalues -- 4.00631 4.00863 4.01616 4.02141 4.02681 Alpha virt. eigenvalues -- 4.03703 4.05021 4.05662 4.06195 4.06807 Alpha virt. eigenvalues -- 4.07463 4.07785 4.08484 4.09631 4.10693 Alpha virt. eigenvalues -- 4.11041 4.11796 4.12620 4.12863 4.13490 Alpha virt. eigenvalues -- 4.14100 4.14829 4.15650 4.16781 4.17468 Alpha virt. eigenvalues -- 4.18690 4.18819 4.19036 4.20400 4.20956 Alpha virt. eigenvalues -- 4.21472 4.22048 4.22576 4.22963 4.23660 Alpha virt. eigenvalues -- 4.23987 4.24470 4.24688 4.25761 4.25999 Alpha virt. eigenvalues -- 4.26495 4.27154 4.28081 4.29482 4.30100 Alpha virt. eigenvalues -- 4.30625 4.31742 4.32251 4.32665 4.32976 Alpha virt. eigenvalues -- 4.33961 4.35016 4.36238 4.37281 4.38421 Alpha virt. eigenvalues -- 4.39056 4.39505 4.40097 4.40836 4.41562 Alpha virt. eigenvalues -- 4.43058 4.44622 4.45654 4.46530 4.48019 Alpha virt. eigenvalues -- 4.49361 4.50941 4.51316 4.51541 4.53227 Alpha virt. eigenvalues -- 4.53743 4.54308 4.56223 4.56467 4.57035 Alpha virt. eigenvalues -- 4.57988 4.58666 4.59412 4.59806 4.62967 Alpha virt. eigenvalues -- 4.63882 4.65150 4.66076 4.66986 4.67775 Alpha virt. eigenvalues -- 4.68328 4.68833 4.70667 4.71531 4.72106 Alpha virt. eigenvalues -- 4.72490 4.73006 4.73625 4.73755 4.75063 Alpha virt. eigenvalues -- 4.75373 4.75871 4.76440 4.76950 4.78630 Alpha virt. eigenvalues -- 4.79741 4.80432 4.81452 4.82666 4.84166 Alpha virt. eigenvalues -- 4.86029 4.86452 4.87803 4.90713 4.91327 Alpha virt. eigenvalues -- 4.92068 4.94595 4.94872 4.95687 4.97182 Alpha virt. eigenvalues -- 4.97340 4.98796 4.99822 5.01012 5.01166 Alpha virt. eigenvalues -- 5.02694 5.03614 5.04830 5.05313 5.07912 Alpha virt. eigenvalues -- 5.08896 5.10751 5.11771 5.12210 5.13926 Alpha virt. eigenvalues -- 5.14503 5.15178 5.17546 5.19021 5.19897 Alpha virt. eigenvalues -- 5.21092 5.21612 5.22086 5.23121 5.23572 Alpha virt. eigenvalues -- 5.25523 5.25914 5.28157 5.28842 5.29864 Alpha virt. eigenvalues -- 5.31460 5.32875 5.33524 5.34266 5.35504 Alpha virt. eigenvalues -- 5.36967 5.37974 5.39793 5.40482 5.41783 Alpha virt. eigenvalues -- 5.42131 5.44198 5.45200 5.45997 5.48753 Alpha virt. eigenvalues -- 5.49789 5.53362 5.53820 5.54553 5.55559 Alpha virt. eigenvalues -- 5.56918 5.57749 5.59730 5.59787 5.60385 Alpha virt. eigenvalues -- 5.63172 5.65457 5.66567 5.67846 5.70274 Alpha virt. eigenvalues -- 5.70499 5.72266 5.73580 5.76256 5.76711 Alpha virt. eigenvalues -- 5.79918 5.80233 5.85002 5.86767 5.88786 Alpha virt. eigenvalues -- 5.90235 5.92123 5.94456 5.98160 6.01204 Alpha virt. eigenvalues -- 6.05629 6.06913 6.09419 6.16135 6.23894 Alpha virt. eigenvalues -- 6.26300 6.27994 6.29461 6.37078 6.39896 Alpha virt. eigenvalues -- 6.49397 6.50036 6.69277 6.77559 6.79168 Alpha virt. eigenvalues -- 6.81507 6.86307 6.89212 6.92483 6.93649 Alpha virt. eigenvalues -- 6.97466 7.00912 7.05167 7.29273 7.29945 Alpha virt. eigenvalues -- 7.36237 7.39666 7.47169 7.49646 7.56140 Alpha virt. eigenvalues -- 8.11987 8.13265 8.16256 8.21300 8.25170 Alpha virt. eigenvalues -- 10.77187 10.81706 11.06326 22.58379 22.72854 Alpha virt. eigenvalues -- 22.97267 23.05434 23.12292 23.14891 23.18928 Alpha virt. eigenvalues -- 23.19704 23.21444 23.22629 23.26070 23.28011 Alpha virt. eigenvalues -- 23.29953 23.39973 23.49008 23.57316 24.01177 Alpha virt. eigenvalues -- 24.04716 25.03483 44.32800 44.38615 44.44011 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.391870 0.102749 0.096730 -0.184024 0.091424 0.347531 2 C 0.102749 5.885811 0.024810 0.159240 -0.195317 0.092615 3 C 0.096730 0.024810 5.443167 0.220121 0.137387 -0.167140 4 C -0.184024 0.159240 0.220121 5.275972 0.288154 0.079357 5 C 0.091424 -0.195317 0.137387 0.288154 5.103809 0.368175 6 C 0.347531 0.092615 -0.167140 0.079357 0.368175 5.050473 7 C -0.111167 0.210478 -0.060199 -0.001354 -0.004941 0.008234 8 O 0.033425 -0.116585 -0.001614 -0.000416 0.000477 -0.000603 9 C -0.001795 0.000168 0.000646 -0.000135 0.000034 -0.000086 10 C 0.000403 0.006690 0.005133 0.000480 -0.000042 -0.000009 11 C 0.059779 0.109746 -0.107601 -0.002056 0.000976 -0.001910 12 C -0.020183 -0.057243 -0.004482 -0.002530 0.000140 0.001134 13 O 0.005320 -0.092967 0.292320 -0.063691 0.009711 -0.001522 14 H 0.445338 -0.058133 0.009480 -0.004166 0.011441 -0.036770 15 H -0.007196 0.026144 -0.075080 0.425228 -0.051386 0.015716 16 H 0.006221 -0.000928 0.005888 -0.028524 0.418490 -0.030824 17 H -0.000218 -0.000777 -0.000074 0.000008 -0.000002 0.000005 18 H 0.000534 -0.002184 0.000578 -0.000074 0.000013 -0.000016 19 H -0.000658 0.001828 -0.000006 0.000007 -0.000004 -0.000005 20 H -0.001329 -0.001612 0.002772 0.000175 -0.000022 0.000062 21 H -0.042008 0.012726 -0.002965 0.009949 -0.036840 0.428378 22 H 0.000026 -0.003068 0.000263 -0.000003 -0.000001 0.000013 23 H -0.004971 -0.009183 0.009371 0.007621 -0.001367 0.000825 24 C 0.000623 -0.003060 0.009870 -0.002075 0.000546 -0.000252 25 C -0.000153 0.001235 -0.001671 0.000635 -0.000095 0.000043 26 C -0.000183 -0.004987 0.008383 0.000199 0.000002 -0.000005 27 C 0.000009 -0.000352 -0.000337 0.000018 0.000022 -0.000004 28 H -0.000053 0.000218 -0.000174 0.000503 -0.000049 0.000017 29 C 0.000003 0.000035 -0.000307 -0.000008 0.000002 -0.000000 30 H -0.000018 -0.000249 0.000282 0.000013 -0.000000 0.000000 31 C -0.000002 0.000005 0.000221 0.000001 -0.000002 0.000000 32 H 0.000000 -0.000001 -0.000003 -0.000001 0.000000 -0.000000 33 H 0.000000 0.000002 -0.000006 0.000000 0.000000 -0.000000 34 H 0.000354 -0.001528 -0.011724 -0.002485 0.002183 -0.000455 35 Cl -0.000702 0.004156 0.005240 -0.019458 -0.006217 0.000651 36 H -0.006093 -0.066142 0.010739 0.000523 -0.000108 0.000422 37 O -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 40 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.111167 0.033425 -0.001795 0.000403 0.059779 -0.020183 2 C 0.210478 -0.116585 0.000168 0.006690 0.109746 -0.057243 3 C -0.060199 -0.001614 0.000646 0.005133 -0.107601 -0.004482 4 C -0.001354 -0.000416 -0.000135 0.000480 -0.002056 -0.002530 5 C -0.004941 0.000477 0.000034 -0.000042 0.000976 0.000140 6 C 0.008234 -0.000603 -0.000086 -0.000009 -0.001910 0.001134 7 C 4.996986 0.326402 -0.032215 -0.063992 0.050974 0.066945 8 O 0.326402 8.038678 0.287931 -0.056092 -0.096077 0.020112 9 C -0.032215 0.287931 4.711237 0.294888 -0.075923 0.010567 10 C -0.063992 -0.056092 0.294888 4.989530 0.318297 -0.018271 11 C 0.050974 -0.096077 -0.075923 0.318297 5.511195 0.035098 12 C 0.066945 0.020112 0.010567 -0.018271 0.035098 5.293647 13 O -0.002995 0.000019 0.000401 0.002230 0.030732 0.066802 14 H -0.013429 0.020640 -0.000239 0.000272 0.003902 -0.000925 15 H -0.001101 0.000007 -0.000004 -0.000001 0.000509 -0.000675 16 H 0.000204 0.000001 0.000000 0.000000 -0.000008 -0.000003 17 H 0.013734 0.004992 -0.021898 0.412862 -0.038491 -0.000931 18 H 0.003388 0.005168 -0.027958 0.411202 -0.047791 0.005050 19 H 0.002533 -0.035174 0.400326 -0.014932 0.012870 -0.000885 20 H -0.014861 0.002688 0.002063 -0.031135 0.405723 -0.004529 21 H -0.000239 -0.000136 -0.000002 -0.000004 -0.000050 0.000041 22 H 0.010276 -0.043569 0.435243 -0.066888 -0.030477 0.003939 23 H 0.000860 0.002043 0.000621 -0.000779 -0.066287 0.420923 24 C 0.003514 -0.000195 -0.000011 0.009230 -0.014421 0.248418 25 C -0.000853 0.000050 -0.000046 0.000940 0.006547 -0.063993 26 C -0.000453 0.000040 0.000442 -0.004850 -0.028456 -0.129517 27 C 0.000205 0.000002 0.000004 0.000331 -0.001190 -0.002259 28 H -0.000173 -0.000000 -0.000001 -0.000009 0.000621 -0.002330 29 C -0.000178 0.000000 -0.000007 0.000035 0.003641 0.013473 30 H 0.000005 0.000033 0.000063 -0.000911 -0.001292 -0.001538 31 C -0.000027 -0.000000 0.000000 -0.000024 -0.000647 -0.008971 32 H 0.000000 0.000000 0.000000 -0.000003 0.000017 -0.000302 33 H -0.000001 -0.000000 -0.000000 -0.000003 0.000090 -0.000310 34 H -0.000114 0.000001 -0.000003 -0.000031 -0.002736 -0.006946 35 Cl 0.000968 0.000000 0.000004 0.000003 -0.000219 -0.000457 36 H 0.461783 -0.041122 0.000192 0.007440 -0.105284 0.014496 37 O 0.000000 0.000000 0.000000 0.000001 -0.000003 0.000035 38 C -0.000000 0.000000 0.000000 -0.000000 0.000002 0.000021 39 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000001 40 H -0.000000 0.000000 -0.000000 -0.000001 0.000001 -0.000004 41 H 0.000000 -0.000000 0.000000 0.000000 -0.000001 0.000003 13 14 15 16 17 18 1 C 0.005320 0.445338 -0.007196 0.006221 -0.000218 0.000534 2 C -0.092967 -0.058133 0.026144 -0.000928 -0.000777 -0.002184 3 C 0.292320 0.009480 -0.075080 0.005888 -0.000074 0.000578 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-0.000003 0.000004 0.000192 10 C -0.000024 -0.000003 -0.000003 -0.000031 0.000003 0.007440 11 C -0.000647 0.000017 0.000090 -0.002736 -0.000219 -0.105284 12 C -0.008971 -0.000302 -0.000310 -0.006946 -0.000457 0.014496 13 O 0.000263 -0.000004 -0.000008 0.277689 -0.082153 0.001545 14 H -0.000000 0.000000 0.000000 0.000024 -0.000003 0.000849 15 H 0.000011 -0.000001 -0.000000 -0.001266 0.042182 0.000059 16 H -0.000000 0.000000 -0.000000 -0.000032 -0.000139 -0.000001 17 H -0.000072 0.000001 0.000013 0.000005 -0.000001 -0.000039 18 H 0.000018 -0.000003 -0.000000 -0.000006 0.000004 0.000463 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.001555 20 H 0.000084 0.000000 -0.000010 -0.000063 0.000037 -0.006577 21 H 0.000000 -0.000000 -0.000000 -0.000005 0.000003 0.000007 22 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.009311 23 H 0.000670 -0.000061 -0.000000 -0.000153 -0.001174 0.000575 24 C -0.157197 0.014543 0.010022 0.001787 0.000389 0.000101 25 C 0.069344 -0.037636 -0.000379 0.001845 -0.025379 0.000032 26 C 0.213910 -0.007857 -0.035953 0.004265 0.011440 0.000192 27 C 0.269319 0.440351 0.005325 0.000138 0.022709 0.000000 28 H 0.014278 -0.007086 0.000016 -0.000009 0.001373 -0.000002 29 C 0.082043 0.021901 0.445305 -0.000568 0.000135 0.000007 30 H 0.001152 0.000058 -0.002366 0.000274 0.000193 0.000033 31 C 5.052532 -0.078294 -0.047013 0.000159 -0.004874 0.000001 32 H -0.078294 0.502734 0.000034 0.000013 0.000229 0.000000 33 H -0.047013 0.000034 0.484711 -0.000005 -0.000005 0.000000 34 H 0.000159 0.000013 -0.000005 0.341626 0.146680 0.000088 35 Cl -0.004874 0.000229 -0.000005 0.146680 17.641433 -0.000007 36 H 0.000001 0.000000 0.000000 0.000088 -0.000007 0.617469 37 O 0.394302 0.011672 -0.009799 -0.000000 -0.000027 -0.000000 38 C -0.063026 -0.000456 0.003631 -0.000000 -0.000026 0.000000 39 H 0.003893 -0.000249 -0.000656 -0.000000 0.000000 0.000000 40 H -0.009980 0.000208 0.002666 0.000000 0.000001 0.000000 41 H -0.007842 0.000146 0.001552 -0.000000 0.000004 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 0.000000 4 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 0.000000 -0.000000 0.000000 10 C 0.000001 -0.000000 0.000000 -0.000001 0.000000 11 C -0.000003 0.000002 -0.000000 0.000001 -0.000001 12 C 0.000035 0.000021 -0.000001 -0.000004 0.000003 13 O -0.000000 0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000001 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000000 0.000000 0.000001 -0.000001 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.002592 0.001044 -0.000088 0.000382 0.000223 25 C 0.001999 -0.000591 0.000147 -0.000461 -0.000232 26 C 0.016895 -0.006036 0.000578 -0.002586 -0.002397 27 C -0.054675 0.001086 -0.001262 0.003341 0.001984 28 H -0.000143 0.000026 0.000000 -0.000002 -0.000002 29 C -0.095740 -0.009480 -0.001295 0.006960 0.006221 30 H -0.000060 -0.000103 0.000002 -0.000027 -0.000006 31 C 0.394302 -0.063026 0.003893 -0.009980 -0.007842 32 H 0.011672 -0.000456 -0.000249 0.000208 0.000146 33 H -0.009799 0.003631 -0.000656 0.002666 0.001552 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000027 -0.000026 0.000000 0.000001 0.000004 36 H -0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.886562 0.243627 -0.028572 -0.042008 -0.041625 38 C 0.243627 4.752517 0.405015 0.408763 0.409966 39 H -0.028572 0.405015 0.530847 -0.020633 -0.020230 40 H -0.042008 0.408763 -0.020633 0.568479 -0.039169 41 H -0.041625 0.409966 -0.020230 -0.039169 0.566353 Mulliken charges: 1 1 C -0.201586 2 C -0.024340 3 C 0.149984 4 C -0.157204 5 C -0.136591 6 C -0.154054 7 C 0.150803 8 O -0.351126 9 C 0.015492 10 C -0.201987 11 C 0.070200 12 C 0.126441 13 O -0.226570 14 H 0.146748 15 H 0.122515 16 H 0.155386 17 H 0.099867 18 H 0.093482 19 H 0.102349 20 H 0.086995 21 H 0.151728 22 H 0.084729 23 H 0.190404 24 C -0.050546 25 C -0.098581 26 C -0.169574 27 C -0.199633 28 H 0.139686 29 C -0.193155 30 H 0.148763 31 C 0.275765 32 H 0.140051 33 H 0.143149 34 H 0.251001 35 Cl -0.736992 36 H 0.100603 37 O -0.279849 38 C -0.145979 39 H 0.132502 40 H 0.124070 41 H 0.125052 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.054838 2 C -0.024340 3 C 0.149984 4 C -0.034689 5 C 0.018796 6 C -0.002325 7 C 0.251407 8 O -0.351126 9 C 0.202571 10 C -0.008639 11 C 0.157195 12 C 0.316846 13 O 0.024431 24 C -0.050546 25 C 0.041105 26 C -0.020811 27 C -0.059582 29 C -0.050006 31 C 0.275765 35 Cl -0.736992 37 O -0.279849 38 C 0.235645 Electronic spatial extent (au): = 8610.0161 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8213 Y= 12.1005 Z= 0.8996 Tot= 12.1616 Quadrupole moment (field-independent basis, Debye-Ang): XX= -108.6558 YY= -163.3484 ZZ= -133.7839 XY= -16.9043 XZ= 8.2481 YZ= -11.9544 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 26.6069 YY= -28.0857 ZZ= 1.4788 XY= -16.9043 XZ= 8.2481 YZ= -11.9544 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -183.5705 YYY= 324.5404 ZZZ= 11.7421 XYY= 51.9440 XXY= 52.7735 XXZ= -28.1884 XZZ= -20.9711 YZZ= 67.2516 YYZ= 34.0414 XYZ= 6.8840 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6521.8450 YYYY= -3442.8483 ZZZZ= -513.9562 XXXY= -216.2935 XXXZ= 372.7823 YYYX= -121.0219 YYYZ= -107.4576 ZZZX= -19.6520 ZZZY= -30.5682 XXYY= -1812.3697 XXZZ= -1412.2110 YYZZ= -617.7560 XXYZ= -64.5106 YYXZ= 11.0020 ZZXY= 39.0051 N-N= 1.924659991185D+03 E-N=-7.094548780353D+03 KE= 1.378286661737D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 474.689 3.355 353.702 17.816 -32.532 288.814 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54079 LenP2D= 109855. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171261 0.000050659 -0.000197313 2 6 0.000070122 0.000342375 0.000069615 3 6 -0.000063068 0.000828840 0.000879665 4 6 -0.000585515 0.000446243 0.000064142 5 6 -0.000357883 0.000170879 -0.000302062 6 6 -0.000124482 0.000000661 -0.000175712 7 6 0.000233869 0.000262679 -0.000199123 8 8 0.000096894 0.000247568 -0.000030999 9 6 -0.000256294 -0.000050760 0.000114573 10 6 -0.000131740 -0.000540968 -0.000085570 11 6 0.000274487 -0.000388807 -0.000109393 12 6 0.002425882 -0.003561331 -0.001545222 13 8 -0.001557925 0.002528692 0.002857756 14 1 0.000248380 0.000003794 -0.000210909 15 1 -0.000482350 0.000388950 0.000212029 16 1 -0.000416733 0.000095878 -0.000342194 17 1 -0.000096506 -0.000438261 -0.000030365 18 1 -0.000127239 -0.000442777 -0.000024377 19 1 -0.000334807 -0.000023226 0.000132984 20 1 0.000249148 -0.000303057 -0.000130622 21 1 -0.000160772 -0.000177608 -0.000118756 22 1 -0.000219652 0.000026446 0.000128973 23 1 -0.000105557 0.000376585 -0.000317050 24 6 0.000218880 -0.000998979 -0.000631707 25 6 0.000211188 -0.000096455 -0.000247098 26 6 0.000267127 -0.000501322 -0.000166649 27 6 0.000154899 0.000165262 -0.000057950 28 1 0.000122216 -0.000057361 -0.000160186 29 6 0.000159642 -0.000025624 0.000088663 30 1 0.000194349 -0.000393265 -0.000133190 31 6 0.000002556 0.000022005 0.000011113 32 1 0.000158999 0.000263332 0.000028848 33 1 0.000156710 0.000112573 0.000158786 34 1 -0.002009093 0.000187308 0.001028371 35 17 0.001139442 0.001283867 -0.000456372 36 1 0.000508300 0.000098757 -0.000151407 37 8 -0.000099835 0.000011876 0.000097074 38 6 0.000021796 -0.000002708 0.000046067 39 1 -0.000031010 0.000058524 -0.000081115 40 1 0.000024063 0.000007593 -0.000034523 41 1 0.000050250 0.000021161 0.000021206 ------------------------------------------------------------------- Cartesian Forces: Max 0.003561331 RMS 0.000664345 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 40 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09977 NET REACTION COORDINATE UP TO THIS POINT = 0.29945 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.286164 -0.416615 0.169828 2 6 0 2.975461 -0.280581 -0.276553 3 6 0 2.181852 -1.418824 -0.336991 4 6 0 2.660796 -2.678470 -0.003260 5 6 0 3.982637 -2.792517 0.416835 6 6 0 4.788987 -1.663812 0.517548 7 6 0 2.411049 1.036133 -0.729653 8 8 0 3.124368 2.106207 -0.121868 9 6 0 2.220664 3.199467 0.028508 10 6 0 0.906710 2.549305 0.446624 11 6 0 0.894483 1.275795 -0.426961 12 6 0 0.216365 0.115460 0.231439 13 8 0 0.842615 -1.200778 -0.689929 14 1 0 4.903212 0.465585 0.246959 15 1 0 2.015675 -3.542019 -0.063617 16 1 0 4.375000 -3.764420 0.684171 17 1 0 0.040907 3.182545 0.268133 18 1 0 0.940504 2.298078 1.506683 19 1 0 2.638603 3.874534 0.771247 20 1 0 0.395457 1.495245 -1.366770 21 1 0 5.808923 -1.753007 0.865462 22 1 0 2.111711 3.735446 -0.920936 23 1 0 0.663516 -0.160022 1.181452 24 6 0 -1.242760 0.026603 0.254181 25 6 0 -1.859702 -0.665883 1.309123 26 6 0 -2.055561 0.578624 -0.740297 27 6 0 -3.227258 -0.810636 1.363144 28 1 0 -1.248290 -1.099692 2.088634 29 6 0 -3.432817 0.434273 -0.704806 30 1 0 -1.620713 1.125687 -1.563888 31 6 0 -4.026842 -0.269172 0.348316 32 1 0 -3.703027 -1.350219 2.169841 33 1 0 -4.031908 0.862209 -1.492906 34 1 0 0.247031 -2.093075 -0.636884 35 17 0 -0.742468 -3.558407 -0.590113 36 1 0 2.529424 1.097619 -1.817338 37 8 0 -5.352483 -0.474004 0.470744 38 6 0 -6.227744 0.042351 -0.533212 39 1 0 -7.227833 -0.248101 -0.228172 40 1 0 -6.161490 1.129596 -0.586486 41 1 0 -6.001219 -0.390510 -1.508231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391296 0.000000 3 C 2.385250 1.388908 0.000000 4 C 2.790657 2.433840 1.388334 0.000000 5 C 2.407914 2.793745 2.387072 1.391671 0.000000 6 C 1.388971 2.415119 2.754525 2.414533 1.390798 7 C 2.536849 1.502530 2.496704 3.793191 4.294518 8 O 2.792757 2.396426 3.655197 4.808545 5.002432 9 C 4.166811 3.574005 4.632894 5.894478 6.257733 10 C 4.504886 3.579241 4.241001 5.532526 6.164193 11 C 3.837175 2.602959 2.987706 4.351505 5.176857 12 C 4.104895 2.833287 2.557398 3.719728 4.761881 13 O 3.634848 2.359380 1.402022 2.441490 3.690298 14 H 1.079340 2.132382 3.361219 3.869899 3.389918 15 H 3.870111 3.406392 2.147162 1.079602 2.159057 16 H 3.388250 3.875414 3.369642 2.142508 1.081671 17 H 5.566491 4.571819 5.111010 6.425650 7.159659 18 H 4.511117 3.737708 4.330755 5.477715 6.029635 19 H 4.635744 4.298411 5.427381 6.598653 6.810404 20 H 4.599342 3.316407 3.569797 4.940731 5.868050 21 H 2.142112 3.391274 3.835780 3.394387 2.148759 22 H 4.812237 4.158096 5.187718 6.502457 6.921293 23 H 3.769986 2.735946 2.489096 3.425675 4.304792 24 C 5.547301 4.262561 3.763869 4.756201 5.939585 25 C 6.255541 5.103099 4.428405 5.119352 6.281057 26 C 6.483541 5.124888 4.701928 5.778920 7.011661 27 C 7.617792 6.437646 5.702528 6.326535 7.536972 28 H 5.897337 4.909697 4.213239 4.706327 5.746578 29 C 7.814835 6.462232 5.923999 6.878478 8.164509 30 H 6.346311 4.975905 4.737016 5.936202 7.118505 31 C 8.316228 7.030137 6.351317 7.117080 8.397840 32 H 8.288476 7.192438 6.396931 6.854551 8.013906 33 H 8.578485 7.203382 6.719381 7.716719 9.013161 34 H 4.447010 3.295346 2.070769 2.563285 3.943893 35 Cl 5.977918 4.966433 3.632290 3.563831 4.891538 36 H 3.054156 2.114806 2.940190 4.191299 4.715561 37 O 9.643514 8.363643 7.636186 8.324482 9.618882 38 C 10.547377 9.212445 8.537848 9.310739 10.639123 39 H 11.522105 10.203460 9.482859 10.185395 11.513675 40 H 10.588496 9.250326 8.727431 9.626747 10.922131 41 H 10.423378 9.061451 8.330179 9.084614 10.447626 6 7 8 9 10 6 C 0.000000 7 C 3.807861 0.000000 8 O 4.170474 1.422422 0.000000 9 C 5.521497 2.300232 1.426363 0.000000 10 C 5.729525 2.436462 2.331850 1.524469 0.000000 11 C 4.969965 1.564938 2.398969 2.380487 1.544385 12 C 4.914931 2.566705 3.541805 3.683679 2.538992 13 O 4.152861 2.732276 4.057738 4.666618 3.919053 14 H 2.149557 2.736818 2.447848 3.836391 4.511516 15 H 3.399511 4.643210 5.756306 6.745231 6.212437 16 H 2.147488 5.375994 6.056240 7.318933 7.207536 17 H 6.789231 3.349662 3.289124 2.192954 1.087414 18 H 5.611219 2.959088 2.730981 2.153210 1.089946 19 H 5.946578 3.218851 2.039755 1.087222 2.204783 20 H 5.730044 2.163172 3.061048 2.860517 2.158893 21 H 1.081327 4.676456 4.803664 6.172770 6.535824 22 H 6.195888 2.722587 2.078077 1.095714 2.174668 23 H 4.440908 2.852539 3.590297 3.878164 2.817723 24 C 6.269676 3.916299 4.851595 4.702477 3.319831 25 C 6.769603 5.029193 5.879896 5.764572 4.328322 26 C 7.311534 4.489993 5.435774 5.074050 3.750656 27 C 8.105747 6.291332 7.145376 6.895073 5.405451 28 H 6.263805 5.088738 5.855275 5.895806 4.544821 29 C 8.572874 5.874829 6.792043 6.336078 4.962927 30 H 7.293691 4.118139 5.055357 4.646769 3.529407 31 C 8.927065 6.656746 7.550053 7.152975 5.682729 32 H 8.656946 7.175212 7.988250 7.770139 6.278968 33 H 9.393131 6.490339 7.391858 6.846322 5.567586 34 H 4.705990 3.805722 5.116472 5.687616 4.812572 35 Cl 5.950916 5.574400 6.874557 7.404843 6.410831 36 H 4.264131 1.095834 2.060540 2.814293 3.141037 37 O 10.211134 7.999619 8.880636 8.428673 6.951150 38 C 11.197475 8.697984 9.585964 9.036509 7.625308 39 H 12.122883 9.736980 10.617068 10.061098 8.628535 40 H 11.354954 8.574244 9.348626 8.655812 7.283017 41 H 11.052313 8.567832 9.562005 9.102134 7.757799 11 12 13 14 15 11 C 0.000000 12 C 1.496567 0.000000 13 O 2.491035 1.724411 0.000000 14 H 4.144939 4.699932 4.488092 0.000000 15 H 4.959882 4.086775 2.692536 4.949264 0.000000 16 H 6.225141 5.705496 4.575823 4.285219 2.484967 17 H 2.201691 3.072319 4.557866 5.569949 7.016376 18 H 2.187729 2.629533 4.132394 4.544006 6.142358 19 H 3.351284 4.504361 5.578477 4.126047 7.489346 20 H 1.086475 2.118998 2.815422 4.897364 5.449527 21 H 5.915718 5.930418 5.233394 2.474875 4.295635 22 H 2.788465 4.245539 5.101987 4.455160 7.328418 23 H 2.168388 1.085522 2.148794 4.386306 3.849212 24 C 2.567536 1.462004 2.597421 6.161633 4.842877 25 C 3.790730 2.466162 3.403651 6.938690 5.017481 26 C 3.047456 2.514049 3.401211 7.029365 5.832029 27 C 4.954434 3.741250 4.575062 8.305369 6.081484 28 H 4.069722 2.659132 3.478867 6.609299 4.609839 29 C 4.417112 3.780836 4.577437 8.390245 6.775551 30 H 2.764298 2.760183 3.499175 6.802683 6.104229 31 C 5.216072 4.262206 5.065319 8.960803 6.884274 32 H 5.897154 4.611643 5.372475 9.003442 6.518886 33 H 5.057334 4.645301 5.353659 9.111576 7.616650 34 H 3.436939 2.373300 1.074118 5.385902 2.357154 35 Cl 5.106441 3.884792 2.842687 6.983330 2.807992 36 H 2.153585 3.242278 3.065779 3.208684 4.986554 37 O 6.549218 5.605070 6.344652 10.301077 7.999251 38 C 7.229024 6.489728 7.180523 11.166287 9.001233 39 H 8.266425 7.467228 8.139591 12.161305 9.814246 40 H 7.059290 6.509570 7.382333 11.115897 9.432042 41 H 7.176101 6.476172 6.940044 11.077915 8.734387 16 17 18 19 20 16 H 0.000000 17 H 8.198645 0.000000 18 H 7.016136 1.767927 0.000000 19 H 7.834301 2.734959 2.430972 0.000000 20 H 6.907040 2.376046 3.032878 3.906897 0.000000 21 H 2.476849 7.614886 6.365842 6.459800 6.696239 22 H 7.996676 2.451084 3.054683 1.777764 2.857061 23 H 5.197508 3.520589 2.494945 4.510752 3.050443 24 C 6.790874 3.407046 3.390427 5.489891 2.732791 25 C 6.990208 4.416603 4.082309 6.414004 4.112982 26 C 7.889440 3.491779 4.120904 5.931524 2.690753 27 C 8.184141 5.274983 5.201437 7.530571 5.088573 28 H 6.379238 4.828438 4.083421 6.448750 4.623356 29 C 8.973309 4.535016 5.243127 7.132760 4.027348 30 H 8.057015 3.216823 4.166862 5.581289 2.059215 31 C 9.106069 5.335481 5.710263 7.859855 5.060771 32 H 8.560964 6.178955 5.942409 8.334889 6.115705 33 H 9.839790 5.007299 5.981984 7.661345 4.474171 34 H 4.645289 5.356651 4.935383 6.581399 3.664806 35 Cl 5.277757 6.840373 6.444173 8.278500 5.238079 36 H 5.770885 3.858604 3.874904 3.797888 2.216965 37 O 10.271140 6.519207 6.954085 9.102613 6.347694 38 C 11.331007 7.056837 7.786736 9.746761 6.831728 39 H 12.158232 8.052964 8.730090 10.739717 7.902544 40 H 11.686898 6.588983 7.495667 9.317713 6.613327 41 H 11.129053 7.240820 8.031545 9.901169 6.670348 21 22 23 24 25 21 H 0.000000 22 H 6.854466 0.000000 23 H 5.395615 4.657464 0.000000 24 C 7.298417 5.137011 2.128038 0.000000 25 C 7.757994 6.333797 2.576592 1.404656 0.000000 26 C 8.358533 5.231091 3.410586 1.397985 2.405677 27 C 9.098808 7.374854 3.948979 2.422602 1.376256 28 H 7.192163 6.612539 2.315375 2.152624 1.081505 29 C 9.625990 6.456488 4.548747 2.425325 2.782255 30 H 8.329952 4.599480 3.795740 2.157825 3.394264 31 C 9.960495 7.438399 4.765027 2.801331 2.403544 32 H 9.609414 8.320340 4.632513 3.408564 2.146392 33 H 10.451948 6.806371 5.499469 3.395571 3.860688 34 H 5.771250 6.126122 2.686354 2.739801 3.203458 35 Cl 6.949740 7.839392 4.082187 3.716911 3.636207 36 H 5.106720 2.817117 3.749135 4.434821 5.670020 37 O 11.241380 8.681615 6.065966 4.145761 3.597112 38 C 12.249936 9.128843 7.104259 5.046811 4.793285 39 H 13.168818 10.177212 8.016744 6.010759 5.599522 40 H 12.397917 8.680332 7.167247 5.110501 5.032143 41 H 12.123129 9.120748 7.190703 5.091465 5.016520 26 27 28 29 30 26 C 0.000000 27 C 2.779817 0.000000 28 H 3.386929 2.127488 0.000000 29 C 1.385254 2.422493 3.863744 0.000000 30 H 1.080127 3.859773 4.293243 2.121272 0.000000 31 C 2.406196 1.400854 3.382133 1.398845 3.375146 32 H 3.860503 1.080863 2.468824 3.394263 4.940331 33 H 2.133726 3.406302 4.942168 1.078491 2.426586 34 H 3.528541 4.208972 3.263624 4.464681 3.835131 35 Cl 4.343017 4.188035 3.671079 4.815872 4.864184 36 H 4.738298 6.848087 5.861392 6.101317 4.157964 37 O 3.666653 2.329438 4.455722 2.427346 4.541459 38 C 4.211601 3.650571 5.742239 2.827484 4.843619 39 H 5.262902 4.342042 6.468983 3.885224 5.925472 40 H 4.145585 4.021850 6.022087 2.818356 4.644781 41 H 4.134870 4.014493 6.002559 2.814684 4.635815 31 32 33 34 35 31 C 0.000000 32 H 2.142772 0.000000 33 H 2.161053 4.291703 0.000000 34 H 4.750077 4.902295 5.270275 0.000000 35 Cl 4.742028 4.610678 5.583664 1.768755 0.000000 36 H 7.038664 7.793135 6.573565 4.096745 5.821507 37 O 1.346949 2.524953 2.717592 5.933194 5.647230 38 C 2.391257 3.952207 2.532760 6.818614 6.561780 39 H 3.252557 4.403338 3.611963 7.710030 7.290342 40 H 2.717928 4.448692 2.329852 7.173374 7.165416 41 H 2.712868 4.441952 2.334036 6.534416 6.207494 36 37 38 39 40 36 H 0.000000 37 O 8.356422 0.000000 38 C 8.913505 1.428507 0.000000 39 H 9.976997 2.014063 1.085168 0.000000 40 H 8.777700 2.084169 1.090564 1.778630 0.000000 41 H 8.664984 2.084267 1.090570 1.778598 1.784943 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4211566 0.1599262 0.1233985 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1926.5321738135 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1926.4404221073 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54083 LenP2D= 109913. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.71D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001441 0.001665 0.000150 Rot= 1.000000 -0.000147 0.000041 -0.000105 Ang= -0.02 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26391468. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2941 2864. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 2965. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 2667 2647. Error on total polarization charges = 0.01947 SCF Done: E(RB3LYP) = -1383.68581608 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.47337083D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.43536 -19.21940 -19.17658 -19.14441 -10.27657 Alpha occ. eigenvalues -- -10.25781 -10.25593 -10.24666 -10.22840 -10.22607 Alpha occ. eigenvalues -- -10.20721 -10.20023 -10.19984 -10.19905 -10.19740 Alpha occ. eigenvalues -- -10.19080 -10.18928 -10.18879 -10.18795 -10.18772 Alpha occ. eigenvalues -- -10.18598 -10.18432 -9.36860 -7.12552 -7.12384 Alpha occ. eigenvalues -- -7.12378 -1.10293 -1.08761 -1.05923 -0.88644 Alpha occ. eigenvalues -- -0.87668 -0.84242 -0.79758 -0.78758 -0.77368 Alpha occ. eigenvalues -- -0.76085 -0.74482 -0.73469 -0.72153 -0.68512 Alpha occ. eigenvalues -- -0.65042 -0.64433 -0.63125 -0.61249 -0.60532 Alpha occ. eigenvalues -- -0.57912 -0.56470 -0.55379 -0.53199 -0.52787 Alpha occ. eigenvalues -- -0.51710 -0.49927 -0.49481 -0.48601 -0.48313 Alpha occ. eigenvalues -- -0.47506 -0.46452 -0.46206 -0.44950 -0.44836 Alpha occ. eigenvalues -- -0.44497 -0.43225 -0.42550 -0.41071 -0.40398 Alpha occ. eigenvalues -- -0.40051 -0.39491 -0.37960 -0.37726 -0.37341 Alpha occ. eigenvalues -- -0.36906 -0.36094 -0.35252 -0.34679 -0.34218 Alpha occ. eigenvalues -- -0.33750 -0.28370 -0.28043 -0.27944 -0.26989 Alpha occ. eigenvalues -- -0.26590 -0.26315 -0.26227 -0.24488 Alpha virt. eigenvalues -- -0.06776 -0.03116 -0.03037 -0.01891 0.02496 Alpha virt. eigenvalues -- 0.03167 0.04499 0.04580 0.05459 0.05675 Alpha virt. eigenvalues -- 0.06487 0.07499 0.07664 0.08605 0.08984 Alpha virt. eigenvalues -- 0.09477 0.10041 0.10107 0.10728 0.11431 Alpha virt. eigenvalues -- 0.11614 0.11829 0.12126 0.12410 0.13119 Alpha virt. eigenvalues -- 0.13397 0.14095 0.14214 0.14875 0.15116 Alpha virt. eigenvalues -- 0.16052 0.16833 0.17117 0.17885 0.18157 Alpha virt. eigenvalues -- 0.18712 0.18983 0.19513 0.19717 0.20347 Alpha virt. eigenvalues -- 0.20732 0.21115 0.21867 0.22208 0.22444 Alpha virt. eigenvalues -- 0.22712 0.23029 0.23627 0.24006 0.24419 Alpha virt. eigenvalues -- 0.24701 0.25259 0.26055 0.26563 0.26961 Alpha virt. eigenvalues -- 0.27529 0.28239 0.28770 0.29159 0.29425 Alpha virt. eigenvalues -- 0.29783 0.30750 0.31176 0.31563 0.32089 Alpha virt. eigenvalues -- 0.32377 0.32855 0.33163 0.33742 0.34031 Alpha virt. eigenvalues -- 0.34281 0.34832 0.35657 0.35867 0.36198 Alpha virt. eigenvalues -- 0.36560 0.36739 0.37103 0.37686 0.38404 Alpha virt. eigenvalues -- 0.38593 0.39054 0.39327 0.39586 0.39843 Alpha virt. eigenvalues -- 0.40003 0.40853 0.40934 0.41475 0.41558 Alpha virt. eigenvalues -- 0.41945 0.42263 0.42983 0.43312 0.43500 Alpha virt. eigenvalues -- 0.43683 0.43879 0.44490 0.44753 0.45053 Alpha virt. eigenvalues -- 0.45415 0.45858 0.46242 0.46508 0.46610 Alpha virt. eigenvalues -- 0.46921 0.47227 0.48153 0.48645 0.49214 Alpha virt. eigenvalues -- 0.49234 0.49794 0.50188 0.50433 0.51130 Alpha virt. eigenvalues -- 0.51642 0.52418 0.52698 0.53329 0.54177 Alpha virt. eigenvalues -- 0.55145 0.55869 0.57079 0.58133 0.58788 Alpha virt. eigenvalues -- 0.59493 0.59940 0.60077 0.61177 0.61439 Alpha virt. eigenvalues -- 0.61739 0.62026 0.62847 0.63100 0.63590 Alpha virt. eigenvalues -- 0.64027 0.64439 0.64633 0.66003 0.66390 Alpha virt. eigenvalues -- 0.66461 0.66700 0.67380 0.68093 0.68915 Alpha virt. eigenvalues -- 0.69600 0.70025 0.70410 0.71081 0.71654 Alpha virt. eigenvalues -- 0.72079 0.72397 0.72950 0.73505 0.73991 Alpha virt. eigenvalues -- 0.74945 0.75546 0.75824 0.76856 0.77762 Alpha virt. eigenvalues -- 0.78081 0.78760 0.79765 0.80244 0.80537 Alpha virt. eigenvalues -- 0.81080 0.81883 0.82415 0.82834 0.83441 Alpha virt. eigenvalues -- 0.83875 0.85154 0.85332 0.86348 0.86589 Alpha virt. eigenvalues -- 0.87039 0.87207 0.87532 0.88297 0.88952 Alpha virt. eigenvalues -- 0.90157 0.90437 0.91714 0.92382 0.92804 Alpha virt. eigenvalues -- 0.93178 0.94205 0.94567 0.95151 0.95547 Alpha virt. eigenvalues -- 0.96401 0.96855 0.97059 0.98139 0.98659 Alpha virt. eigenvalues -- 0.98863 0.99042 0.99879 1.00946 1.01230 Alpha virt. eigenvalues -- 1.01390 1.02582 1.03379 1.03632 1.03950 Alpha virt. eigenvalues -- 1.05061 1.05486 1.05678 1.06405 1.06691 Alpha virt. eigenvalues -- 1.07256 1.08091 1.08670 1.08808 1.09645 Alpha virt. eigenvalues -- 1.10688 1.12148 1.12363 1.13115 1.14147 Alpha virt. eigenvalues -- 1.14343 1.15204 1.15356 1.15926 1.16615 Alpha virt. eigenvalues -- 1.17046 1.18202 1.18871 1.19453 1.19610 Alpha virt. eigenvalues -- 1.19907 1.21306 1.21474 1.22463 1.23342 Alpha virt. eigenvalues -- 1.23754 1.24273 1.24961 1.25182 1.26124 Alpha virt. eigenvalues -- 1.26608 1.27295 1.28192 1.28724 1.29261 Alpha virt. eigenvalues -- 1.30163 1.30474 1.30915 1.31705 1.32151 Alpha virt. eigenvalues -- 1.32918 1.33354 1.33506 1.33976 1.34940 Alpha virt. eigenvalues -- 1.35802 1.36723 1.37087 1.37431 1.38338 Alpha virt. eigenvalues -- 1.38900 1.39018 1.39208 1.39853 1.40460 Alpha virt. eigenvalues -- 1.40755 1.41232 1.41814 1.42213 1.42626 Alpha virt. eigenvalues -- 1.43219 1.43706 1.45307 1.45812 1.46285 Alpha virt. eigenvalues -- 1.46467 1.47812 1.48272 1.48331 1.49000 Alpha virt. eigenvalues -- 1.49770 1.50839 1.51401 1.51795 1.52316 Alpha virt. eigenvalues -- 1.53296 1.53413 1.53815 1.54093 1.55558 Alpha virt. eigenvalues -- 1.56374 1.56485 1.57049 1.58237 1.58913 Alpha virt. eigenvalues -- 1.59501 1.59680 1.60284 1.61017 1.62472 Alpha virt. eigenvalues -- 1.62836 1.63369 1.64140 1.65381 1.66309 Alpha virt. eigenvalues -- 1.66821 1.67366 1.68097 1.68525 1.69012 Alpha virt. eigenvalues -- 1.69951 1.71397 1.71789 1.73636 1.74044 Alpha virt. eigenvalues -- 1.74229 1.76070 1.77263 1.77683 1.78803 Alpha virt. eigenvalues -- 1.79659 1.80499 1.80864 1.81150 1.82870 Alpha virt. eigenvalues -- 1.83772 1.84910 1.85718 1.86470 1.87496 Alpha virt. eigenvalues -- 1.88373 1.89295 1.89821 1.90359 1.91787 Alpha virt. eigenvalues -- 1.92311 1.93066 1.93615 1.94322 1.95887 Alpha virt. eigenvalues -- 1.96655 1.97685 1.98837 1.99387 2.00312 Alpha virt. eigenvalues -- 2.00486 2.01546 2.02064 2.03063 2.03809 Alpha virt. eigenvalues -- 2.04766 2.06500 2.06938 2.08528 2.09940 Alpha virt. eigenvalues -- 2.11172 2.11338 2.12649 2.13824 2.14530 Alpha virt. eigenvalues -- 2.15029 2.15308 2.15912 2.16468 2.16800 Alpha virt. eigenvalues -- 2.17700 2.17849 2.19074 2.19212 2.20133 Alpha virt. eigenvalues -- 2.21722 2.22503 2.23359 2.23576 2.25001 Alpha virt. eigenvalues -- 2.25553 2.26240 2.27428 2.27699 2.29133 Alpha virt. eigenvalues -- 2.30943 2.31707 2.32845 2.33561 2.34978 Alpha virt. eigenvalues -- 2.35427 2.35738 2.36610 2.36998 2.38986 Alpha virt. eigenvalues -- 2.39465 2.39941 2.40867 2.41564 2.43606 Alpha virt. eigenvalues -- 2.44578 2.44946 2.46710 2.48965 2.49685 Alpha virt. eigenvalues -- 2.51662 2.52513 2.54309 2.55302 2.55551 Alpha virt. eigenvalues -- 2.56794 2.57248 2.59140 2.59528 2.61410 Alpha virt. eigenvalues -- 2.61985 2.63253 2.64365 2.65096 2.65536 Alpha virt. eigenvalues -- 2.66901 2.68218 2.68925 2.69224 2.69471 Alpha virt. eigenvalues -- 2.70587 2.71199 2.71712 2.72033 2.72851 Alpha virt. eigenvalues -- 2.73010 2.74112 2.75124 2.76165 2.76613 Alpha virt. eigenvalues -- 2.77210 2.77473 2.77886 2.78191 2.78571 Alpha virt. eigenvalues -- 2.79332 2.79683 2.80456 2.80742 2.81778 Alpha virt. eigenvalues -- 2.82148 2.83521 2.83755 2.84790 2.85610 Alpha virt. eigenvalues -- 2.85999 2.86310 2.86748 2.87925 2.88430 Alpha virt. eigenvalues -- 2.88826 2.89761 2.90334 2.90590 2.92046 Alpha virt. eigenvalues -- 2.92863 2.93723 2.94361 2.94770 2.94870 Alpha virt. eigenvalues -- 2.95345 2.97175 2.97243 2.98225 2.99285 Alpha virt. eigenvalues -- 2.99643 3.00439 3.00517 3.00652 3.01803 Alpha virt. eigenvalues -- 3.02570 3.02608 3.02741 3.03305 3.04162 Alpha virt. eigenvalues -- 3.04419 3.04653 3.05946 3.06239 3.06558 Alpha virt. eigenvalues -- 3.07137 3.07510 3.08078 3.08257 3.08978 Alpha virt. eigenvalues -- 3.10174 3.10965 3.11595 3.11984 3.12568 Alpha virt. eigenvalues -- 3.13149 3.13569 3.14180 3.14457 3.15347 Alpha virt. eigenvalues -- 3.16301 3.16528 3.17557 3.17898 3.18661 Alpha virt. eigenvalues -- 3.18762 3.19329 3.19777 3.20288 3.21145 Alpha virt. eigenvalues -- 3.21295 3.21752 3.22700 3.23526 3.24430 Alpha virt. eigenvalues -- 3.25456 3.25566 3.25999 3.26916 3.27125 Alpha virt. eigenvalues -- 3.27976 3.28449 3.29149 3.29420 3.29856 Alpha virt. eigenvalues -- 3.30406 3.30626 3.31178 3.31894 3.32846 Alpha virt. eigenvalues -- 3.33703 3.33844 3.34958 3.35270 3.35824 Alpha virt. eigenvalues -- 3.36484 3.37078 3.38156 3.38592 3.38804 Alpha virt. eigenvalues -- 3.39477 3.39759 3.40124 3.41596 3.42152 Alpha virt. eigenvalues -- 3.42736 3.43436 3.43720 3.45362 3.45460 Alpha virt. eigenvalues -- 3.46337 3.46865 3.47264 3.48018 3.48214 Alpha virt. eigenvalues -- 3.49245 3.49858 3.50494 3.51599 3.51914 Alpha virt. eigenvalues -- 3.52589 3.52915 3.53556 3.54448 3.54617 Alpha virt. eigenvalues -- 3.55222 3.56157 3.57428 3.57876 3.58800 Alpha virt. eigenvalues -- 3.59063 3.59660 3.60387 3.61007 3.61205 Alpha virt. eigenvalues -- 3.61620 3.62978 3.64087 3.65268 3.65687 Alpha virt. eigenvalues -- 3.66343 3.66456 3.67872 3.68264 3.69611 Alpha virt. eigenvalues -- 3.69864 3.70504 3.72355 3.72590 3.72909 Alpha virt. eigenvalues -- 3.73451 3.75156 3.75319 3.75958 3.76608 Alpha virt. eigenvalues -- 3.76948 3.77329 3.78442 3.78829 3.79466 Alpha virt. eigenvalues -- 3.80269 3.80336 3.80690 3.81175 3.82589 Alpha virt. eigenvalues -- 3.82898 3.83688 3.83802 3.84701 3.84810 Alpha virt. eigenvalues -- 3.86173 3.86538 3.86784 3.87528 3.87782 Alpha virt. eigenvalues -- 3.89177 3.89244 3.90560 3.91078 3.92015 Alpha virt. eigenvalues -- 3.92532 3.93413 3.94498 3.94956 3.95607 Alpha virt. eigenvalues -- 3.96356 3.97279 3.98078 3.98893 3.99646 Alpha virt. eigenvalues -- 4.00643 4.00833 4.01738 4.02265 4.02863 Alpha virt. eigenvalues -- 4.03733 4.04984 4.05931 4.06236 4.06770 Alpha virt. eigenvalues -- 4.07483 4.07824 4.08609 4.09678 4.10809 Alpha virt. eigenvalues -- 4.11117 4.12041 4.12808 4.12845 4.14179 Alpha virt. eigenvalues -- 4.14434 4.14920 4.15813 4.16792 4.17415 Alpha virt. eigenvalues -- 4.18636 4.18795 4.19158 4.20309 4.20980 Alpha virt. eigenvalues -- 4.21689 4.22308 4.22585 4.22899 4.23789 Alpha virt. eigenvalues -- 4.24184 4.24492 4.24920 4.25811 4.25943 Alpha virt. eigenvalues -- 4.26369 4.27118 4.28401 4.29401 4.30069 Alpha virt. eigenvalues -- 4.30644 4.32053 4.32547 4.32619 4.33168 Alpha virt. eigenvalues -- 4.34161 4.35200 4.36183 4.37098 4.38658 Alpha virt. eigenvalues -- 4.39301 4.39827 4.40199 4.41041 4.41728 Alpha virt. eigenvalues -- 4.43622 4.44994 4.45862 4.46563 4.47883 Alpha virt. eigenvalues -- 4.49513 4.51085 4.51540 4.51866 4.53349 Alpha virt. eigenvalues -- 4.53891 4.54360 4.56243 4.56455 4.57069 Alpha virt. eigenvalues -- 4.58179 4.58862 4.59669 4.59883 4.62941 Alpha virt. eigenvalues -- 4.63922 4.65548 4.65846 4.66900 4.67890 Alpha virt. eigenvalues -- 4.68591 4.68957 4.70910 4.71532 4.72568 Alpha virt. eigenvalues -- 4.72590 4.73418 4.73756 4.73851 4.74887 Alpha virt. eigenvalues -- 4.75360 4.75663 4.76368 4.76957 4.78545 Alpha virt. eigenvalues -- 4.79554 4.80243 4.82041 4.82537 4.84262 Alpha virt. eigenvalues -- 4.86293 4.86611 4.87632 4.90706 4.91288 Alpha virt. eigenvalues -- 4.92228 4.94536 4.94770 4.95929 4.97278 Alpha virt. eigenvalues -- 4.97452 4.98757 4.99736 5.01125 5.01304 Alpha virt. eigenvalues -- 5.02695 5.03563 5.04788 5.05327 5.07780 Alpha virt. eigenvalues -- 5.09010 5.10461 5.11696 5.12116 5.13991 Alpha virt. eigenvalues -- 5.14529 5.15242 5.17432 5.18954 5.19661 Alpha virt. eigenvalues -- 5.20706 5.21566 5.21955 5.23033 5.23418 Alpha virt. eigenvalues -- 5.25678 5.25980 5.28138 5.28865 5.29830 Alpha virt. eigenvalues -- 5.31515 5.33037 5.33746 5.34098 5.35387 Alpha virt. eigenvalues -- 5.36729 5.38102 5.40183 5.40924 5.41744 Alpha virt. eigenvalues -- 5.42190 5.44199 5.45151 5.46205 5.48601 Alpha virt. eigenvalues -- 5.49947 5.53097 5.53923 5.54564 5.55507 Alpha virt. eigenvalues -- 5.57066 5.57785 5.59235 5.60436 5.60848 Alpha virt. eigenvalues -- 5.63300 5.65746 5.67170 5.68134 5.70257 Alpha virt. eigenvalues -- 5.70773 5.72373 5.73547 5.76350 5.78198 Alpha virt. eigenvalues -- 5.79955 5.80859 5.84617 5.86908 5.88621 Alpha virt. eigenvalues -- 5.90430 5.91514 5.94236 5.98307 6.00928 Alpha virt. eigenvalues -- 6.05664 6.06857 6.09388 6.16047 6.21493 Alpha virt. eigenvalues -- 6.26231 6.27955 6.29090 6.36948 6.39267 Alpha virt. eigenvalues -- 6.48466 6.49618 6.69479 6.75956 6.79095 Alpha virt. eigenvalues -- 6.81562 6.87061 6.88928 6.92643 6.93587 Alpha virt. eigenvalues -- 6.98857 7.02593 7.05783 7.29959 7.32499 Alpha virt. eigenvalues -- 7.36292 7.39656 7.47085 7.49635 7.55976 Alpha virt. eigenvalues -- 8.11791 8.13148 8.16117 8.21295 8.25124 Alpha virt. eigenvalues -- 10.77048 10.81549 11.07016 22.58009 22.71894 Alpha virt. eigenvalues -- 22.97038 23.04487 23.11905 23.14454 23.18678 Alpha virt. eigenvalues -- 23.19647 23.21241 23.22260 23.26039 23.28116 Alpha virt. eigenvalues -- 23.29798 23.40148 23.49126 23.57461 24.00822 Alpha virt. eigenvalues -- 24.04447 25.04270 44.33020 44.41923 44.44023 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.386068 0.107306 0.089414 -0.177539 0.086196 0.352528 2 C 0.107306 5.869250 0.036507 0.151960 -0.189635 0.088873 3 C 0.089414 0.036507 5.440887 0.227170 0.129147 -0.161622 4 C -0.177539 0.151960 0.227170 5.262177 0.298733 0.073727 5 C 0.086196 -0.189635 0.129147 0.298733 5.091303 0.374985 6 C 0.352528 0.088873 -0.161622 0.073727 0.374985 5.041524 7 C -0.110730 0.214040 -0.061776 -0.001414 -0.004996 0.008193 8 O 0.033512 -0.115366 -0.002006 -0.000439 0.000477 -0.000596 9 C -0.001682 0.000417 0.000569 -0.000157 0.000039 -0.000096 10 C 0.000322 0.006907 0.005406 0.000548 -0.000055 0.000002 11 C 0.060600 0.105792 -0.108023 -0.002352 0.001111 -0.001973 12 C -0.021110 -0.056443 -0.002208 -0.001975 -0.000022 0.001201 13 O 0.005195 -0.090756 0.287497 -0.061313 0.009401 -0.001483 14 H 0.444714 -0.057728 0.009172 -0.003922 0.011186 -0.036237 15 H -0.006812 0.025384 -0.073238 0.423518 -0.049385 0.015102 16 H 0.006082 -0.000812 0.005660 -0.028239 0.418225 -0.030527 17 H -0.000220 -0.000768 -0.000091 0.000008 -0.000002 0.000006 18 H 0.000539 -0.002088 0.000588 -0.000077 0.000014 -0.000018 19 H -0.000664 0.001741 -0.000009 0.000008 -0.000004 -0.000003 20 H -0.001354 -0.001745 0.003062 0.000161 -0.000020 0.000059 21 H -0.041561 0.012565 -0.002815 0.009730 -0.036364 0.427688 22 H 0.000034 -0.002898 0.000253 -0.000004 -0.000001 0.000012 23 H -0.004847 -0.011073 0.010343 0.007392 -0.001285 0.000781 24 C 0.000566 -0.002574 0.010105 -0.002058 0.000518 -0.000233 25 C -0.000159 0.001264 -0.001906 0.000654 -0.000098 0.000045 26 C -0.000173 -0.005015 0.008299 0.000168 0.000004 -0.000006 27 C 0.000008 -0.000327 -0.000328 0.000030 0.000020 -0.000004 28 H -0.000052 0.000217 -0.000243 0.000487 -0.000049 0.000018 29 C 0.000003 0.000040 -0.000276 -0.000004 0.000001 -0.000000 30 H -0.000018 -0.000230 0.000266 0.000012 -0.000000 0.000000 31 C -0.000002 0.000002 0.000214 -0.000000 -0.000002 0.000000 32 H 0.000000 -0.000001 -0.000003 -0.000001 0.000000 -0.000000 33 H 0.000000 0.000002 -0.000006 0.000000 0.000000 -0.000000 34 H 0.000308 -0.002044 -0.009369 -0.002351 0.002002 -0.000434 35 Cl -0.000704 0.004448 0.005565 -0.020513 -0.006213 0.000649 36 H -0.005682 -0.064536 0.010535 0.000372 -0.000064 0.000344 37 O -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 40 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.110730 0.033512 -0.001682 0.000322 0.060600 -0.021110 2 C 0.214040 -0.115366 0.000417 0.006907 0.105792 -0.056443 3 C -0.061776 -0.002006 0.000569 0.005406 -0.108023 -0.002208 4 C -0.001414 -0.000439 -0.000157 0.000548 -0.002352 -0.001975 5 C -0.004996 0.000477 0.000039 -0.000055 0.001111 -0.000022 6 C 0.008193 -0.000596 -0.000096 0.000002 -0.001973 0.001201 7 C 4.992372 0.325018 -0.032656 -0.065756 0.060631 0.063275 8 O 0.325018 8.040050 0.287439 -0.056295 -0.094223 0.019103 9 C -0.032656 0.287439 4.712017 0.295095 -0.075207 0.010025 10 C -0.065756 -0.056295 0.295095 4.989041 0.317680 -0.014825 11 C 0.060631 -0.094223 -0.075207 0.317680 5.497421 0.051568 12 C 0.063275 0.019103 0.010025 -0.014825 0.051568 5.243219 13 O 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0.000000 -0.000009 0.000029 0.003328 0.014422 30 H -0.000039 0.000033 0.000054 -0.000889 -0.001161 -0.001729 31 C -0.000024 -0.000000 0.000000 -0.000028 -0.000556 -0.009123 32 H 0.000000 0.000000 0.000000 -0.000003 0.000016 -0.000291 33 H -0.000001 0.000000 -0.000000 -0.000003 0.000082 -0.000287 34 H -0.000074 -0.000000 -0.000002 -0.000030 -0.002536 -0.008504 35 Cl 0.000989 0.000000 0.000004 0.000001 -0.000416 0.001542 36 H 0.459368 -0.041187 0.000285 0.007582 -0.103760 0.013964 37 O 0.000000 0.000000 0.000000 0.000001 -0.000002 0.000031 38 C -0.000000 0.000000 0.000000 -0.000000 0.000002 0.000019 39 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000001 40 H -0.000000 0.000000 -0.000000 -0.000001 0.000002 -0.000005 41 H 0.000000 -0.000000 0.000000 0.000000 -0.000001 0.000004 13 14 15 16 17 18 1 C 0.005195 0.444714 -0.006812 0.006082 -0.000220 0.000539 2 C -0.090756 -0.057728 0.025384 -0.000812 -0.000768 -0.002088 3 C 0.287497 0.009172 -0.073238 0.005660 -0.000091 0.000588 4 C 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-0.000002 0.000004 0.000285 10 C -0.000028 -0.000003 -0.000003 -0.000030 0.000001 0.007582 11 C -0.000556 0.000016 0.000082 -0.002536 -0.000416 -0.103760 12 C -0.009123 -0.000291 -0.000287 -0.008504 0.001542 0.013964 13 O 0.000278 -0.000004 -0.000008 0.270831 -0.084786 0.001455 14 H -0.000000 -0.000000 0.000000 0.000023 -0.000003 0.000887 15 H 0.000011 -0.000001 -0.000000 -0.001422 0.041813 0.000058 16 H -0.000000 0.000000 -0.000000 -0.000029 -0.000136 -0.000000 17 H -0.000073 0.000001 0.000013 0.000005 -0.000001 -0.000039 18 H 0.000020 -0.000003 -0.000000 -0.000007 0.000004 0.000471 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.001556 20 H 0.000093 0.000000 -0.000010 -0.000052 0.000045 -0.006750 21 H 0.000000 -0.000000 -0.000000 -0.000004 0.000003 0.000006 22 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.009342 23 H 0.000639 -0.000059 0.000000 0.000016 -0.001094 0.000517 24 C -0.159593 0.014874 0.010046 0.001892 -0.000212 0.000090 25 C 0.070251 -0.038399 -0.000405 0.001728 -0.025684 0.000037 26 C 0.216768 -0.008048 -0.036734 0.004625 0.011388 0.000149 27 C 0.268026 0.440991 0.005454 0.000120 0.022038 -0.000000 28 H 0.014533 -0.007162 0.000015 0.000001 0.001269 -0.000002 29 C 0.074974 0.022437 0.446322 -0.000580 0.000042 0.000008 30 H 0.001153 0.000059 -0.002344 0.000274 0.000179 0.000026 31 C 5.065904 -0.079508 -0.047754 0.000180 -0.004643 0.000001 32 H -0.079508 0.504627 0.000038 0.000013 0.000205 0.000000 33 H -0.047754 0.000038 0.486109 -0.000006 -0.000005 0.000000 34 H 0.000180 0.000013 -0.000006 0.337706 0.155783 0.000100 35 Cl -0.004643 0.000205 -0.000005 0.155783 17.621486 -0.000008 36 H 0.000001 0.000000 0.000000 0.000100 -0.000008 0.618034 37 O 0.393321 0.011779 -0.009979 -0.000000 -0.000027 -0.000000 38 C -0.063561 -0.000462 0.003654 -0.000000 -0.000026 0.000000 39 H 0.003946 -0.000253 -0.000669 -0.000000 -0.000000 0.000000 40 H -0.010071 0.000213 0.002785 0.000000 0.000000 0.000000 41 H -0.007856 0.000148 0.001582 -0.000000 0.000004 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 0.000000 4 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 0.000000 -0.000000 0.000000 10 C 0.000001 -0.000000 0.000000 -0.000001 0.000000 11 C -0.000002 0.000002 -0.000000 0.000002 -0.000001 12 C 0.000031 0.000019 -0.000001 -0.000005 0.000004 13 O -0.000000 0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000001 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000000 0.000000 0.000001 -0.000001 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.002684 0.001047 -0.000090 0.000373 0.000245 25 C 0.002090 -0.000611 0.000153 -0.000453 -0.000266 26 C 0.017214 -0.006043 0.000584 -0.002586 -0.002486 27 C -0.055081 0.001039 -0.001285 0.003381 0.002065 28 H -0.000144 0.000026 0.000000 -0.000002 -0.000002 29 C -0.096963 -0.009689 -0.001327 0.007149 0.006490 30 H -0.000059 -0.000103 0.000002 -0.000026 -0.000009 31 C 0.393321 -0.063561 0.003946 -0.010071 -0.007856 32 H 0.011779 -0.000462 -0.000253 0.000213 0.000148 33 H -0.009979 0.003654 -0.000669 0.002785 0.001582 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000027 -0.000026 -0.000000 0.000000 0.000004 36 H -0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.892793 0.244833 -0.028723 -0.042498 -0.042128 38 C 0.244833 4.751392 0.405106 0.408639 0.409907 39 H -0.028723 0.405106 0.532084 -0.020808 -0.020377 40 H -0.042498 0.408639 -0.020808 0.571109 -0.039867 41 H -0.042128 0.409907 -0.020377 -0.039867 0.568888 Mulliken charges: 1 1 C -0.200084 2 C -0.022679 3 C 0.143261 4 C -0.154499 5 C -0.135169 6 C -0.152505 7 C 0.150736 8 O -0.351944 9 C 0.014995 10 C -0.202450 11 C 0.066695 12 C 0.129253 13 O -0.203879 14 H 0.147419 15 H 0.124265 16 H 0.156026 17 H 0.098658 18 H 0.091992 19 H 0.102197 20 H 0.087328 21 H 0.152427 22 H 0.084464 23 H 0.181717 24 C -0.055577 25 C -0.099990 26 C -0.171914 27 C -0.201433 28 H 0.138386 29 C -0.196515 30 H 0.147586 31 C 0.272481 32 H 0.138796 33 H 0.142111 34 H 0.251838 35 Cl -0.722987 36 H 0.099953 37 O -0.283772 38 C -0.145170 39 H 0.131658 40 H 0.122666 41 H 0.123662 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.052666 2 C -0.022679 3 C 0.143261 4 C -0.030234 5 C 0.020857 6 C -0.000078 7 C 0.250689 8 O -0.351944 9 C 0.201656 10 C -0.011800 11 C 0.154022 12 C 0.310969 13 O 0.047958 24 C -0.055577 25 C 0.038397 26 C -0.024328 27 C -0.062637 29 C -0.054404 31 C 0.272481 35 Cl -0.722987 37 O -0.283772 38 C 0.232816 Electronic spatial extent (au): = 8598.8338 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2389 Y= 11.5994 Z= 0.7855 Tot= 11.6284 Quadrupole moment (field-independent basis, Debye-Ang): XX= -109.8189 YY= -162.1289 ZZ= -133.9223 XY= -17.0855 XZ= 8.3522 YZ= -11.7407 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 25.4711 YY= -26.8389 ZZ= 1.3678 XY= -17.0855 XZ= 8.3522 YZ= -11.7407 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -169.3496 YYY= 317.1998 ZZZ= 11.5476 XYY= 51.7444 XXY= 50.6955 XXZ= -27.9535 XZZ= -20.0988 YZZ= 66.7354 YYZ= 33.4936 XYZ= 6.4348 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6559.9315 YYYY= -3407.3041 ZZZZ= -513.4825 XXXY= -224.3392 XXXZ= 373.8978 YYYX= -119.1986 YYYZ= -104.4155 ZZZX= -19.3960 ZZZY= -29.3375 XXYY= -1806.9556 XXZZ= -1413.6556 YYZZ= -615.1059 XXYZ= -63.9388 YYXZ= 12.0991 ZZXY= 38.4875 N-N= 1.926440422107D+03 E-N=-7.098045334006D+03 KE= 1.378266613334D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 458.795 4.338 352.054 18.933 -33.394 288.971 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54083 LenP2D= 109913. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000243660 0.000102441 -0.000280795 2 6 0.000152978 0.000548030 0.000101114 3 6 -0.000245814 0.001182820 0.001222746 4 6 -0.000846868 0.000687823 0.000082055 5 6 -0.000557315 0.000264718 -0.000446449 6 6 -0.000196199 0.000009214 -0.000246015 7 6 0.000408586 0.000419427 -0.000315552 8 8 0.000156960 0.000373332 -0.000065891 9 6 -0.000366189 -0.000083733 0.000155557 10 6 -0.000178589 -0.000784235 -0.000091001 11 6 0.000470484 -0.000651221 -0.000205427 12 6 0.002663921 -0.004087780 -0.001751026 13 8 -0.001668891 0.002640624 0.003629801 14 1 0.000358783 0.000019606 -0.000294241 15 1 -0.000703585 0.000582336 0.000287724 16 1 -0.000629827 0.000164053 -0.000506129 17 1 -0.000122011 -0.000652714 -0.000049149 18 1 -0.000173213 -0.000634316 -0.000027040 19 1 -0.000474859 -0.000035859 0.000182398 20 1 0.000367319 -0.000472206 -0.000160343 21 1 -0.000248922 -0.000249088 -0.000147942 22 1 -0.000317242 0.000031109 0.000182114 23 1 -0.000043393 0.000470172 -0.000277505 24 6 0.000557868 -0.001533550 -0.000962525 25 6 0.000250196 -0.000195940 -0.000345373 26 6 0.000360699 -0.000745838 -0.000259679 27 6 0.000235890 0.000245954 -0.000084865 28 1 0.000175286 -0.000105653 -0.000235834 29 6 0.000255409 -0.000026669 0.000150658 30 1 0.000287166 -0.000566431 -0.000181422 31 6 0.000005423 0.000034793 0.000015241 32 1 0.000232335 0.000382988 0.000040832 33 1 0.000238443 0.000181691 0.000249917 34 1 -0.003112293 0.000133055 0.001473467 35 17 0.001786711 0.002093971 -0.000667064 36 1 0.000754783 0.000140819 -0.000236884 37 8 -0.000149154 0.000007171 0.000137937 38 6 0.000029327 -0.000009036 0.000065915 39 1 -0.000052508 0.000080847 -0.000120209 40 1 0.000030353 0.000006013 -0.000046658 41 1 0.000064291 0.000031261 0.000027541 ------------------------------------------------------------------- Cartesian Forces: Max 0.004087780 RMS 0.000843141 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 40 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 0.39937 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.287532 -0.415883 0.168290 2 6 0 2.976456 -0.277534 -0.275972 3 6 0 2.180090 -1.412612 -0.330330 4 6 0 2.656284 -2.674674 -0.002551 5 6 0 3.979610 -2.791046 0.414442 6 6 0 4.787832 -1.663799 0.516129 7 6 0 2.413401 1.038403 -0.731304 8 8 0 3.125262 2.108322 -0.122314 9 6 0 2.218610 3.199096 0.029345 10 6 0 0.905683 2.544769 0.446159 11 6 0 0.897384 1.272510 -0.428053 12 6 0 0.229748 0.092890 0.218736 13 8 0 0.831602 -1.186415 -0.669004 14 1 0 4.905338 0.465698 0.245230 15 1 0 2.011589 -3.538498 -0.061974 16 1 0 4.371331 -3.763483 0.681223 17 1 0 0.040173 3.178722 0.267833 18 1 0 0.939535 2.294418 1.506466 19 1 0 2.635839 3.874365 0.772325 20 1 0 0.397514 1.492295 -1.367566 21 1 0 5.807510 -1.754469 0.864617 22 1 0 2.109815 3.735651 -0.919874 23 1 0 0.664371 -0.158066 1.181913 24 6 0 -1.240020 0.018085 0.249003 25 6 0 -1.857557 -0.666806 1.306745 26 6 0 -2.052533 0.574081 -0.741438 27 6 0 -3.226399 -0.809293 1.362511 28 1 0 -1.247295 -1.100438 2.087362 29 6 0 -3.431813 0.433851 -0.703765 30 1 0 -1.619051 1.122403 -1.565033 31 6 0 -4.026194 -0.268872 0.348291 32 1 0 -3.701721 -1.348031 2.170207 33 1 0 -4.030526 0.863359 -1.491495 34 1 0 0.230444 -2.091395 -0.628518 35 17 0 -0.732187 -3.546083 -0.593965 36 1 0 2.533765 1.098488 -1.818708 37 8 0 -5.353672 -0.473927 0.471482 38 6 0 -6.227444 0.042272 -0.532774 39 1 0 -7.228138 -0.247662 -0.228833 40 1 0 -6.161325 1.129653 -0.586753 41 1 0 -6.000844 -0.390345 -1.508086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391197 0.000000 3 C 2.383989 1.387644 0.000000 4 C 2.791468 2.433835 1.388164 0.000000 5 C 2.407656 2.792979 2.386008 1.392342 0.000000 6 C 1.388736 2.414589 2.753162 2.415448 1.390772 7 C 2.537042 1.502015 2.494532 3.791704 4.293067 8 O 2.794089 2.395425 3.651520 4.807425 5.002182 9 C 4.167471 3.571345 4.625873 5.890140 6.255495 10 C 4.503285 3.574209 4.229411 5.523453 6.157999 11 C 3.833980 2.597750 2.977376 4.342240 5.169371 12 C 4.089866 2.815378 2.524252 3.687338 4.734644 13 O 3.638439 2.362401 1.408647 2.447150 3.695761 14 H 1.079254 2.131814 3.359508 3.870604 3.389983 15 H 3.870874 3.407441 2.149372 1.079516 2.158417 16 H 3.387706 3.874757 3.369179 2.143464 1.081782 17 H 5.565173 4.567624 5.100725 6.417117 7.153935 18 H 4.510602 3.733774 4.319129 5.469574 6.024659 19 H 4.636721 4.295721 5.419934 6.594753 6.808929 20 H 4.596981 3.312825 3.562572 4.932438 5.861226 21 H 2.141732 3.390744 3.834441 3.395435 2.149039 22 H 4.812669 4.155879 5.182385 6.498644 6.919126 23 H 3.771100 2.735953 2.481566 3.421109 4.302604 24 C 5.545149 4.259302 3.752289 4.742934 5.929850 25 C 6.254691 5.101392 4.420275 5.110827 6.275437 26 C 6.481054 5.121781 4.693726 5.768304 7.003348 27 C 7.618405 6.437609 5.697353 6.320523 7.533442 28 H 5.897946 4.909439 4.205907 4.699350 5.742591 29 C 7.814782 6.461809 5.919657 6.871649 8.159628 30 H 6.344955 4.973950 4.731201 5.927701 7.111850 31 C 8.316974 7.030426 6.347176 7.111012 8.393964 32 H 8.288832 7.192204 6.391601 6.848729 8.010483 33 H 8.577962 7.202564 6.715661 7.710257 9.008304 34 H 4.461189 3.309828 2.085853 2.572305 3.953925 35 Cl 5.964626 4.953642 3.619746 3.548360 4.877293 36 H 3.052405 2.114106 2.940404 4.189295 4.712314 37 O 9.646145 8.365901 7.634239 8.320301 9.616779 38 C 10.548276 9.213034 8.534887 9.305029 10.635265 39 H 11.523743 10.204746 9.480621 10.180540 11.510700 40 H 10.589494 9.250719 8.723994 9.621041 10.918463 41 H 10.424086 9.062160 8.328254 9.079133 10.443607 6 7 8 9 10 6 C 0.000000 7 C 3.807349 0.000000 8 O 4.171408 1.422091 0.000000 9 C 5.521377 2.298940 1.426466 0.000000 10 C 5.726083 2.434907 2.332419 1.525010 0.000000 11 C 4.964773 1.563674 2.399063 2.380459 1.543683 12 C 4.893927 2.562209 3.544331 3.693231 2.553492 13 O 4.157426 2.730529 4.051548 4.652331 3.894972 14 H 2.149873 2.737035 2.449892 3.838824 4.512222 15 H 3.399445 4.643004 5.755909 6.741392 6.203819 16 H 2.146951 5.374647 6.056109 7.316875 7.201390 17 H 6.786157 3.348351 3.288730 2.191548 1.087568 18 H 5.608711 2.959302 2.732208 2.153221 1.089987 19 H 5.947098 3.217617 2.039319 1.087238 2.206275 20 H 5.725742 2.162094 3.061169 2.860232 2.157670 21 H 1.081392 4.676224 4.805168 6.173790 6.533488 22 H 6.195800 2.720821 2.077362 1.095785 2.175817 23 H 4.439981 2.855004 3.590753 3.874869 2.811563 24 C 6.263791 3.917849 4.854138 4.704168 3.320699 25 C 6.766111 5.030156 5.879798 5.761257 4.323230 26 C 7.306174 4.490019 5.435695 5.072226 3.747671 27 C 8.103977 6.293282 7.145683 6.891491 5.400328 28 H 6.261701 5.091191 5.856455 5.893550 4.540529 29 C 8.570346 5.876459 6.792435 6.333349 4.959049 30 H 7.289877 4.118596 5.055886 4.645680 3.527365 31 C 8.925304 6.659046 7.550885 7.150253 5.678871 32 H 8.654952 7.176946 7.988099 7.765950 6.273309 33 H 9.390448 6.490973 7.391204 6.842538 5.563075 34 H 4.718351 3.817264 5.125801 5.689893 4.806755 35 Cl 5.936826 5.561574 6.861098 7.388718 6.392414 36 H 4.261750 1.095693 2.060919 2.815524 3.141974 37 O 10.211165 8.003829 8.883295 8.427695 6.949295 38 C 11.195855 8.700339 9.586979 9.034232 7.622487 39 H 12.122043 9.739903 10.618611 10.059217 8.626258 40 H 11.353579 8.576430 9.349556 8.653640 7.280939 41 H 11.050550 8.569961 9.562924 9.099847 7.754617 11 12 13 14 15 11 C 0.000000 12 C 1.501857 0.000000 13 O 2.471577 1.669410 0.000000 14 H 4.143423 4.690504 4.490059 0.000000 15 H 4.951895 4.054717 2.700583 4.949924 0.000000 16 H 6.217719 5.677871 4.581929 4.285000 2.484219 17 H 2.202887 3.092039 4.534142 5.570533 7.008302 18 H 2.188249 2.647408 4.106156 4.545605 6.134510 19 H 3.351535 4.516114 5.562751 4.128858 7.485739 20 H 1.086674 2.121988 2.802125 4.896477 5.442305 21 H 5.911255 5.911119 5.237780 2.475216 4.295387 22 H 2.789075 4.254502 5.091512 4.457018 7.325222 23 H 2.166294 1.086087 2.123996 4.387739 3.845721 24 C 2.569140 1.471981 2.566159 6.161639 4.828970 25 C 3.789481 2.473407 3.377151 6.938741 5.009021 26 C 3.047626 2.522357 3.379767 7.028316 5.821689 27 C 4.954353 3.750615 4.553751 8.306568 6.075708 28 H 4.069133 2.664105 3.453514 6.610682 4.602619 29 C 4.418292 3.791344 4.561049 8.391048 6.769200 30 H 2.765447 2.767632 3.484136 6.802644 6.096288 31 C 5.217297 4.273254 5.047272 8.962281 6.878488 32 H 5.896605 4.619626 5.351472 9.004255 6.513270 33 H 5.057925 4.654938 5.340258 9.111751 7.610981 34 H 3.435237 2.342849 1.087207 5.399703 2.363801 35 Cl 5.089388 3.850705 2.831802 6.969959 2.794884 36 H 2.154518 3.235877 3.072451 3.206965 4.986023 37 O 6.552473 5.617806 6.329768 10.304435 7.995201 38 C 7.231018 6.500974 7.166474 11.167964 8.995845 39 H 8.268900 7.479061 8.126156 12.163669 9.809688 40 H 7.061938 6.524531 7.366951 11.117736 9.426746 41 H 7.177542 6.483495 6.929654 11.079338 8.729329 16 17 18 19 20 16 H 0.000000 17 H 8.192926 0.000000 18 H 7.011164 1.767782 0.000000 19 H 7.833069 2.734211 2.431593 0.000000 20 H 6.900142 2.376186 3.032697 3.906852 0.000000 21 H 2.476364 7.612798 6.364168 6.461563 6.692695 22 H 7.994684 2.450354 3.055132 1.777493 2.857455 23 H 5.195313 3.515582 2.489122 4.507211 3.048729 24 C 6.780437 3.410113 3.393134 5.492453 2.732784 25 C 6.984248 4.412346 4.078291 6.410807 4.110839 26 C 7.880638 3.490301 4.118871 5.929940 2.690331 27 C 8.180275 5.270017 5.196995 7.526674 5.087571 28 H 6.374793 4.824881 4.079794 6.446450 4.622142 29 C 8.967991 4.531336 5.239800 7.129683 4.027987 30 H 8.049983 3.215722 4.165823 5.580379 2.059696 31 C 9.101735 5.331766 5.707039 7.856775 5.061133 32 H 8.557199 6.173515 5.937107 8.330196 6.114492 33 H 9.834611 5.002672 5.978060 7.657118 4.474199 34 H 4.653842 5.349185 4.929130 6.583205 3.662914 35 Cl 5.264908 6.823653 6.427902 8.262772 5.221105 36 H 5.767587 3.859926 3.876673 3.798601 2.218599 37 O 10.268440 6.517429 6.952653 9.101123 6.350139 38 C 11.326588 7.054170 7.784359 9.744024 6.832972 39 H 12.154706 8.050784 8.728362 10.737386 7.904096 40 H 11.682782 6.586925 7.494028 9.315076 6.615100 41 H 11.124439 7.237818 8.028968 9.898501 6.671062 21 22 23 24 25 21 H 0.000000 22 H 6.855565 0.000000 23 H 5.394539 4.654874 0.000000 24 C 7.293051 5.138867 2.127922 0.000000 25 C 7.754465 6.330837 2.575756 1.403298 0.000000 26 C 8.353552 5.229962 3.408355 1.396526 2.402680 27 C 9.096855 7.371633 3.949026 2.422841 1.377368 28 H 7.189793 6.610704 2.315679 2.151909 1.081583 29 C 9.623598 6.454318 4.548062 2.425817 2.780626 30 H 8.326667 4.598884 3.794645 2.157293 3.391941 31 C 9.958681 7.436065 4.765355 2.802672 2.404158 32 H 9.607040 8.316632 4.632008 3.408412 2.147225 33 H 10.449461 6.802984 5.498407 3.395695 3.859190 34 H 5.783306 6.129550 2.683973 2.717023 3.183464 35 Cl 6.935775 7.823480 4.072195 3.697538 3.628966 36 H 5.104606 2.818202 3.751971 4.436682 5.671721 37 O 11.241278 8.681017 6.068058 4.148941 3.599679 38 C 12.248310 9.126926 7.104745 5.048382 4.794011 39 H 13.167923 10.175543 8.018100 6.013028 5.601502 40 H 12.396678 8.678361 7.167742 5.114031 5.033391 41 H 12.121376 9.118806 7.191324 5.091132 5.016625 26 27 28 29 30 26 C 0.000000 27 C 2.778181 0.000000 28 H 3.384456 2.127682 0.000000 29 C 1.386902 2.420145 3.862196 0.000000 30 H 1.080219 3.858178 4.291762 2.121790 0.000000 31 C 2.406953 1.400132 3.382034 1.397831 3.375026 32 H 3.859017 1.080991 2.468273 3.392296 4.938885 33 H 2.135117 3.404370 4.940759 1.078635 2.426464 34 H 3.511339 4.190197 3.246801 4.449118 3.824420 35 Cl 4.329067 4.187949 3.665519 4.810397 4.850182 36 H 4.740215 6.851224 5.864220 6.105158 4.160625 37 O 3.669744 2.330599 4.457121 2.428747 4.543464 38 C 4.213816 3.650142 5.742194 2.828096 4.844536 39 H 5.265445 4.343008 6.470122 3.886143 5.926582 40 H 4.149067 4.021558 6.022615 2.819232 4.646433 41 H 4.136064 4.014148 6.002309 2.815342 4.635921 31 32 33 34 35 31 C 0.000000 32 H 2.142252 0.000000 33 H 2.160273 4.290270 0.000000 34 H 4.732306 4.883378 5.256536 0.000000 35 Cl 4.741144 4.614132 5.579228 1.744698 0.000000 36 H 7.042629 7.796036 6.576646 4.110619 5.808483 37 O 1.348859 2.525603 2.718884 5.916803 5.650792 38 C 2.391357 3.952003 2.533728 6.801913 6.563375 39 H 3.253608 4.404750 3.612949 7.693474 7.294538 40 H 2.718265 4.448527 2.330188 7.157626 7.165061 41 H 2.712956 4.442180 2.335423 6.518908 6.209110 36 37 38 39 40 36 H 0.000000 37 O 8.362363 0.000000 38 C 8.917847 1.427749 0.000000 39 H 9.981711 2.013767 1.085279 0.000000 40 H 8.781986 2.084138 1.090726 1.778536 0.000000 41 H 8.669063 2.084348 1.090751 1.778510 1.784658 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4228767 0.1600396 0.1235799 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1928.4550787199 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1928.3632106431 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54105 LenP2D= 109952. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.69D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001807 0.002020 0.000076 Rot= 1.000000 -0.000177 0.000048 -0.000121 Ang= -0.03 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26391468. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 2966. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 2146 1234. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 2966. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2752 683. Error on total polarization charges = 0.01946 SCF Done: E(RB3LYP) = -1383.68677735 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.47638487D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54105 LenP2D= 109952. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 39 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 42 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 120 vectors produced by pass 0 Test12= 7.35D-14 1.00D-09 XBig12= 1.27D-01 1.78D-01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 7.35D-14 1.00D-09 XBig12= 3.03D-02 5.00D-02. 120 vectors produced by pass 2 Test12= 7.35D-14 1.00D-09 XBig12= 4.00D-04 2.25D-03. 120 vectors produced by pass 3 Test12= 7.35D-14 1.00D-09 XBig12= 2.19D-06 1.14D-04. 120 vectors produced by pass 4 Test12= 7.35D-14 1.00D-09 XBig12= 6.14D-09 5.47D-06. 118 vectors produced by pass 5 Test12= 7.35D-14 1.00D-09 XBig12= 1.35D-11 3.11D-07. 42 vectors produced by pass 6 Test12= 7.35D-14 1.00D-09 XBig12= 2.23D-14 8.09D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 760 with 126 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.43819 -19.22480 -19.17461 -19.14411 -10.27599 Alpha occ. eigenvalues -- -10.25749 -10.25529 -10.24612 -10.22755 -10.22567 Alpha occ. eigenvalues -- -10.20617 -10.20067 -10.19833 -10.19772 -10.19543 Alpha occ. eigenvalues -- -10.19226 -10.18962 -10.18833 -10.18783 -10.18702 Alpha occ. eigenvalues -- -10.18519 -10.18467 -9.37147 -7.12850 -7.12665 Alpha occ. eigenvalues -- -7.12659 -1.10787 -1.08547 -1.05904 -0.88493 Alpha occ. eigenvalues -- -0.87758 -0.84101 -0.79794 -0.78667 -0.77192 Alpha occ. eigenvalues -- -0.76203 -0.74464 -0.73815 -0.72054 -0.68504 Alpha occ. eigenvalues -- -0.65098 -0.64384 -0.63174 -0.61197 -0.60454 Alpha occ. eigenvalues -- -0.57929 -0.56541 -0.55283 -0.53345 -0.52954 Alpha occ. eigenvalues -- -0.51766 -0.49827 -0.49405 -0.48698 -0.48188 Alpha occ. eigenvalues -- -0.47532 -0.46442 -0.46203 -0.45034 -0.44950 Alpha occ. eigenvalues -- -0.44367 -0.43111 -0.42547 -0.40956 -0.40203 Alpha occ. eigenvalues -- -0.39888 -0.39509 -0.37872 -0.37805 -0.37323 Alpha occ. eigenvalues -- -0.36909 -0.36064 -0.35168 -0.34575 -0.34094 Alpha occ. eigenvalues -- -0.33682 -0.28610 -0.28028 -0.27919 -0.27074 Alpha occ. eigenvalues -- -0.26800 -0.26433 -0.26357 -0.24402 Alpha virt. eigenvalues -- -0.05859 -0.03185 -0.02938 -0.02003 0.03079 Alpha virt. eigenvalues -- 0.03236 0.04515 0.04609 0.05448 0.05691 Alpha virt. eigenvalues -- 0.06550 0.07581 0.07684 0.08618 0.08969 Alpha virt. eigenvalues -- 0.09496 0.10072 0.10140 0.10747 0.11396 Alpha virt. eigenvalues -- 0.11635 0.11848 0.12102 0.12415 0.13151 Alpha virt. eigenvalues -- 0.13386 0.14085 0.14294 0.14953 0.15135 Alpha virt. eigenvalues -- 0.15938 0.16787 0.17142 0.17861 0.18169 Alpha virt. eigenvalues -- 0.18684 0.18947 0.19527 0.19679 0.20344 Alpha virt. eigenvalues -- 0.20732 0.21092 0.21849 0.22194 0.22480 Alpha virt. eigenvalues -- 0.22645 0.23055 0.23530 0.23984 0.24397 Alpha virt. eigenvalues -- 0.24708 0.25258 0.26089 0.26525 0.26903 Alpha virt. eigenvalues -- 0.27465 0.28204 0.28728 0.29143 0.29384 Alpha virt. eigenvalues -- 0.29756 0.30739 0.31150 0.31575 0.32064 Alpha virt. eigenvalues -- 0.32317 0.32827 0.33227 0.33809 0.33988 Alpha virt. eigenvalues -- 0.34308 0.34817 0.35621 0.35884 0.36225 Alpha virt. eigenvalues -- 0.36553 0.36705 0.37095 0.37743 0.38415 Alpha virt. eigenvalues -- 0.38623 0.39063 0.39321 0.39585 0.39841 Alpha virt. eigenvalues -- 0.39970 0.40802 0.40931 0.41450 0.41577 Alpha virt. eigenvalues -- 0.41922 0.42272 0.43004 0.43298 0.43490 Alpha virt. eigenvalues -- 0.43671 0.43891 0.44490 0.44763 0.45057 Alpha virt. eigenvalues -- 0.45446 0.45874 0.46217 0.46501 0.46646 Alpha virt. eigenvalues -- 0.46945 0.47227 0.48200 0.48623 0.49153 Alpha virt. eigenvalues -- 0.49224 0.49783 0.50177 0.50504 0.51179 Alpha virt. eigenvalues -- 0.51672 0.52439 0.52694 0.53373 0.54199 Alpha virt. eigenvalues -- 0.55203 0.55977 0.57102 0.58180 0.58779 Alpha virt. eigenvalues -- 0.59579 0.60006 0.60225 0.61171 0.61461 Alpha virt. eigenvalues -- 0.61750 0.62101 0.62858 0.63153 0.63605 Alpha virt. eigenvalues -- 0.64059 0.64424 0.64715 0.65960 0.66393 Alpha virt. eigenvalues -- 0.66533 0.66763 0.67335 0.68137 0.69004 Alpha virt. eigenvalues -- 0.69652 0.70166 0.70369 0.71090 0.71652 Alpha virt. eigenvalues -- 0.71991 0.72409 0.73080 0.73433 0.74035 Alpha virt. eigenvalues -- 0.74881 0.75588 0.75836 0.76903 0.77874 Alpha virt. eigenvalues -- 0.78139 0.78807 0.79851 0.80304 0.80654 Alpha virt. eigenvalues -- 0.81093 0.81918 0.82486 0.82824 0.83504 Alpha virt. eigenvalues -- 0.83909 0.85176 0.85350 0.86441 0.86703 Alpha virt. eigenvalues -- 0.87096 0.87271 0.87430 0.88383 0.88965 Alpha virt. eigenvalues -- 0.90225 0.90584 0.91832 0.92509 0.92852 Alpha virt. eigenvalues -- 0.93220 0.94355 0.94520 0.95199 0.95647 Alpha virt. eigenvalues -- 0.96439 0.96931 0.97061 0.98319 0.98710 Alpha virt. eigenvalues -- 0.98951 0.99122 0.99972 1.01057 1.01310 Alpha virt. eigenvalues -- 1.01486 1.02662 1.03509 1.03672 1.04108 Alpha virt. eigenvalues -- 1.05128 1.05534 1.05683 1.06557 1.06771 Alpha virt. eigenvalues -- 1.07286 1.08032 1.08575 1.08992 1.09704 Alpha virt. eigenvalues -- 1.10773 1.12216 1.12523 1.13040 1.14306 Alpha virt. eigenvalues -- 1.14361 1.15293 1.15456 1.15955 1.16582 Alpha virt. eigenvalues -- 1.17015 1.18281 1.18939 1.19299 1.19761 Alpha virt. eigenvalues -- 1.19964 1.21258 1.21551 1.22584 1.23425 Alpha virt. eigenvalues -- 1.23784 1.24256 1.24968 1.25282 1.26182 Alpha virt. eigenvalues -- 1.26639 1.27323 1.28263 1.28787 1.29292 Alpha virt. eigenvalues -- 1.30238 1.30538 1.30962 1.31846 1.32233 Alpha virt. eigenvalues -- 1.33041 1.33389 1.33514 1.34067 1.34967 Alpha virt. eigenvalues -- 1.35845 1.36808 1.37164 1.37505 1.38258 Alpha virt. eigenvalues -- 1.39002 1.39144 1.39307 1.39824 1.40474 Alpha virt. eigenvalues -- 1.40740 1.41330 1.41851 1.42235 1.42753 Alpha virt. eigenvalues -- 1.43186 1.43695 1.45159 1.45990 1.46237 Alpha virt. eigenvalues -- 1.46564 1.47880 1.48263 1.48542 1.49031 Alpha virt. eigenvalues -- 1.49759 1.50885 1.51452 1.51795 1.52374 Alpha virt. eigenvalues -- 1.53136 1.53520 1.53944 1.54177 1.55614 Alpha virt. eigenvalues -- 1.56368 1.56480 1.56968 1.58241 1.59286 Alpha virt. eigenvalues -- 1.59640 1.59908 1.60366 1.61302 1.62645 Alpha virt. eigenvalues -- 1.62876 1.63436 1.64206 1.65451 1.66256 Alpha virt. eigenvalues -- 1.66923 1.67419 1.68173 1.68550 1.69032 Alpha virt. eigenvalues -- 1.69815 1.71451 1.71993 1.73420 1.74242 Alpha virt. eigenvalues -- 1.74375 1.76106 1.77458 1.77867 1.78868 Alpha virt. eigenvalues -- 1.79702 1.80412 1.80705 1.81300 1.82850 Alpha virt. eigenvalues -- 1.84652 1.84856 1.85923 1.86482 1.87567 Alpha virt. eigenvalues -- 1.88380 1.89358 1.89861 1.90349 1.92007 Alpha virt. eigenvalues -- 1.92132 1.93089 1.93762 1.94531 1.95998 Alpha virt. eigenvalues -- 1.96695 1.97815 1.98942 1.99562 2.00454 Alpha virt. eigenvalues -- 2.00665 2.01516 2.02209 2.03137 2.03743 Alpha virt. eigenvalues -- 2.04805 2.06526 2.07029 2.08631 2.10162 Alpha virt. eigenvalues -- 2.11300 2.11475 2.12396 2.13877 2.14606 Alpha virt. eigenvalues -- 2.15005 2.15252 2.15840 2.16385 2.16972 Alpha virt. eigenvalues -- 2.17503 2.17665 2.19107 2.19319 2.20336 Alpha virt. eigenvalues -- 2.21829 2.22635 2.23399 2.23667 2.25039 Alpha virt. eigenvalues -- 2.25605 2.26199 2.27291 2.27773 2.29098 Alpha virt. eigenvalues -- 2.30958 2.31823 2.33241 2.33636 2.35122 Alpha virt. eigenvalues -- 2.35672 2.36032 2.36712 2.37095 2.39270 Alpha virt. eigenvalues -- 2.39332 2.40268 2.40923 2.41672 2.43642 Alpha virt. eigenvalues -- 2.44753 2.44941 2.46850 2.49115 2.49803 Alpha virt. eigenvalues -- 2.51739 2.53011 2.54482 2.55434 2.55673 Alpha virt. eigenvalues -- 2.56841 2.57385 2.59348 2.59624 2.61725 Alpha virt. eigenvalues -- 2.62024 2.63476 2.64450 2.65054 2.65650 Alpha virt. eigenvalues -- 2.67069 2.68300 2.68981 2.69304 2.69705 Alpha virt. eigenvalues -- 2.70615 2.71336 2.71737 2.71959 2.72947 Alpha virt. eigenvalues -- 2.73344 2.74367 2.75199 2.76294 2.76951 Alpha virt. eigenvalues -- 2.77310 2.77474 2.78045 2.78146 2.78678 Alpha virt. eigenvalues -- 2.79310 2.79665 2.80519 2.80917 2.81966 Alpha virt. eigenvalues -- 2.82393 2.83590 2.83927 2.84932 2.85751 Alpha virt. eigenvalues -- 2.86103 2.86461 2.86823 2.88044 2.88668 Alpha virt. eigenvalues -- 2.88961 2.89726 2.90586 2.90741 2.92254 Alpha virt. eigenvalues -- 2.93083 2.93841 2.94578 2.94876 2.95036 Alpha virt. eigenvalues -- 2.95432 2.97048 2.97401 2.98563 2.99345 Alpha virt. eigenvalues -- 2.99671 3.00496 3.00684 3.00944 3.02016 Alpha virt. eigenvalues -- 3.02612 3.02790 3.02922 3.03335 3.04202 Alpha virt. eigenvalues -- 3.04577 3.04625 3.06070 3.06351 3.06765 Alpha virt. eigenvalues -- 3.07164 3.07795 3.08201 3.08484 3.09631 Alpha virt. eigenvalues -- 3.10354 3.11107 3.11739 3.12033 3.12664 Alpha virt. eigenvalues -- 3.13295 3.13627 3.14277 3.14642 3.15439 Alpha virt. eigenvalues -- 3.16383 3.16457 3.17526 3.18118 3.18686 Alpha virt. eigenvalues -- 3.18943 3.19283 3.19827 3.20343 3.21246 Alpha virt. eigenvalues -- 3.21461 3.21910 3.22735 3.23633 3.24738 Alpha virt. eigenvalues -- 3.25525 3.25552 3.26354 3.27126 3.27250 Alpha virt. eigenvalues -- 3.28037 3.28637 3.29180 3.29508 3.29837 Alpha virt. eigenvalues -- 3.30491 3.30818 3.31255 3.31935 3.32670 Alpha virt. eigenvalues -- 3.33537 3.33917 3.34993 3.35226 3.36164 Alpha virt. eigenvalues -- 3.36534 3.37276 3.38184 3.38661 3.38900 Alpha virt. eigenvalues -- 3.39562 3.39890 3.40290 3.41665 3.42284 Alpha virt. eigenvalues -- 3.43215 3.43352 3.43939 3.45311 3.45443 Alpha virt. eigenvalues -- 3.46502 3.46964 3.47344 3.48058 3.48379 Alpha virt. eigenvalues -- 3.49158 3.49916 3.50635 3.51608 3.52038 Alpha virt. eigenvalues -- 3.52832 3.52990 3.53852 3.54447 3.54869 Alpha virt. eigenvalues -- 3.55188 3.56121 3.57479 3.58051 3.58815 Alpha virt. eigenvalues -- 3.59133 3.59536 3.60212 3.61214 3.61253 Alpha virt. eigenvalues -- 3.61708 3.62993 3.64216 3.65450 3.65653 Alpha virt. eigenvalues -- 3.66333 3.66597 3.68064 3.68417 3.69477 Alpha virt. eigenvalues -- 3.69860 3.70614 3.72336 3.72805 3.72869 Alpha virt. eigenvalues -- 3.73601 3.75068 3.75444 3.76136 3.76836 Alpha virt. eigenvalues -- 3.77030 3.77428 3.78502 3.78925 3.79743 Alpha virt. eigenvalues -- 3.80249 3.80424 3.80696 3.81453 3.82686 Alpha virt. eigenvalues -- 3.83013 3.83771 3.83985 3.84724 3.84774 Alpha virt. eigenvalues -- 3.86170 3.86389 3.86753 3.87694 3.87968 Alpha virt. eigenvalues -- 3.89113 3.89552 3.90699 3.91192 3.92136 Alpha virt. eigenvalues -- 3.92664 3.93398 3.94660 3.94945 3.95624 Alpha virt. eigenvalues -- 3.96439 3.97340 3.98164 3.98973 3.99768 Alpha virt. eigenvalues -- 4.00666 4.00877 4.01862 4.02327 4.03090 Alpha virt. eigenvalues -- 4.03742 4.04938 4.05948 4.06151 4.06902 Alpha virt. eigenvalues -- 4.07545 4.07887 4.08826 4.09777 4.10939 Alpha virt. eigenvalues -- 4.11178 4.12139 4.12851 4.12987 4.14441 Alpha virt. eigenvalues -- 4.14703 4.15261 4.15979 4.16777 4.17432 Alpha virt. eigenvalues -- 4.18525 4.18873 4.19283 4.20355 4.20988 Alpha virt. eigenvalues -- 4.21838 4.22432 4.22558 4.22933 4.23971 Alpha virt. eigenvalues -- 4.24285 4.24640 4.25151 4.25745 4.25997 Alpha virt. eigenvalues -- 4.26358 4.27153 4.28714 4.29363 4.30043 Alpha virt. eigenvalues -- 4.30637 4.32149 4.32641 4.32874 4.33457 Alpha virt. eigenvalues -- 4.34524 4.35363 4.36129 4.36958 4.38902 Alpha virt. eigenvalues -- 4.39466 4.40178 4.40374 4.41321 4.41761 Alpha virt. eigenvalues -- 4.44097 4.45332 4.46103 4.46745 4.47769 Alpha virt. eigenvalues -- 4.49602 4.51186 4.51691 4.52271 4.53611 Alpha virt. eigenvalues -- 4.54016 4.54489 4.56271 4.56423 4.57098 Alpha virt. eigenvalues -- 4.58373 4.58869 4.59869 4.60178 4.62873 Alpha virt. eigenvalues -- 4.63964 4.65678 4.65913 4.66847 4.67940 Alpha virt. eigenvalues -- 4.68842 4.69121 4.71118 4.71433 4.72653 Alpha virt. eigenvalues -- 4.72934 4.73581 4.74028 4.74131 4.74786 Alpha virt. eigenvalues -- 4.75342 4.75594 4.76365 4.77178 4.78483 Alpha virt. eigenvalues -- 4.79416 4.80166 4.82420 4.82906 4.84402 Alpha virt. eigenvalues -- 4.86603 4.86798 4.87505 4.90745 4.91321 Alpha virt. eigenvalues -- 4.92393 4.94272 4.94871 4.96285 4.97337 Alpha virt. eigenvalues -- 4.97563 4.98680 4.99702 5.01198 5.01461 Alpha virt. eigenvalues -- 5.02639 5.03590 5.04589 5.05432 5.07595 Alpha virt. eigenvalues -- 5.09064 5.10206 5.11644 5.12053 5.14270 Alpha virt. eigenvalues -- 5.14535 5.15325 5.17338 5.18812 5.19519 Alpha virt. eigenvalues -- 5.20280 5.21029 5.22322 5.23016 5.23356 Alpha virt. eigenvalues -- 5.25808 5.26039 5.27948 5.29055 5.29823 Alpha virt. eigenvalues -- 5.31603 5.33166 5.33831 5.34064 5.35318 Alpha virt. eigenvalues -- 5.36555 5.38172 5.40460 5.41248 5.41778 Alpha virt. eigenvalues -- 5.42264 5.44244 5.45077 5.46569 5.48446 Alpha virt. eigenvalues -- 5.50113 5.52892 5.54019 5.54595 5.55460 Alpha virt. eigenvalues -- 5.57190 5.57636 5.58845 5.60609 5.61923 Alpha virt. eigenvalues -- 5.63361 5.65841 5.67565 5.68795 5.70237 Alpha virt. eigenvalues -- 5.71038 5.72359 5.73557 5.76433 5.79131 Alpha virt. eigenvalues -- 5.79823 5.82665 5.84572 5.87011 5.88409 Alpha virt. eigenvalues -- 5.90838 5.91624 5.94149 5.98578 6.00703 Alpha virt. eigenvalues -- 6.05682 6.06867 6.09371 6.15874 6.19276 Alpha virt. eigenvalues -- 6.26194 6.27956 6.29012 6.36833 6.38678 Alpha virt. eigenvalues -- 6.47109 6.49578 6.69645 6.74850 6.79004 Alpha virt. eigenvalues -- 6.81608 6.87751 6.88679 6.92769 6.93537 Alpha virt. eigenvalues -- 7.00040 7.03493 7.07003 7.30081 7.35381 Alpha virt. eigenvalues -- 7.36654 7.39648 7.46787 7.49499 7.56236 Alpha virt. eigenvalues -- 8.11583 8.13029 8.15974 8.21308 8.25309 Alpha virt. eigenvalues -- 10.76906 10.81395 11.07999 22.57744 22.71190 Alpha virt. eigenvalues -- 22.96832 23.03557 23.11655 23.13651 23.18727 Alpha virt. eigenvalues -- 23.19582 23.21024 23.22256 23.26030 23.28239 Alpha virt. eigenvalues -- 23.29746 23.40349 23.49213 23.57572 24.00563 Alpha virt. eigenvalues -- 24.04187 25.05444 44.33166 44.43827 44.45942 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.380691 0.112032 0.082113 -0.171693 0.081346 0.357314 2 C 0.112032 5.850341 0.052803 0.144448 -0.183774 0.084740 3 C 0.082113 0.052803 5.433558 0.234034 0.121015 -0.155905 4 C -0.171693 0.144448 0.234034 5.251673 0.307800 0.068552 5 C 0.081346 -0.183774 0.121015 0.307800 5.080309 0.381228 6 C 0.357314 0.084740 -0.155905 0.068552 0.381228 5.033673 7 C -0.110011 0.216171 -0.063739 -0.001525 -0.005051 0.008130 8 O 0.033517 -0.114200 -0.002424 -0.000463 0.000478 -0.000589 9 C -0.001594 0.000700 0.000494 -0.000175 0.000044 -0.000103 10 C 0.000261 0.007017 0.005623 0.000608 -0.000066 0.000011 11 C 0.061098 0.102458 -0.107456 -0.002510 0.001227 -0.002021 12 C -0.021906 -0.055833 -0.001299 -0.001534 -0.000187 0.001267 13 O 0.005092 -0.089415 0.283681 -0.059382 0.009166 -0.001463 14 H 0.444094 -0.057305 0.008836 -0.003688 0.010947 -0.035710 15 H -0.006429 0.024406 -0.071284 0.422161 -0.047397 0.014490 16 H 0.005943 -0.000691 0.005438 -0.027991 0.417961 -0.030251 17 H -0.000221 -0.000758 -0.000108 0.000008 -0.000002 0.000006 18 H 0.000540 -0.002016 0.000598 -0.000079 0.000014 -0.000019 19 H -0.000668 0.001675 -0.000010 0.000009 -0.000005 -0.000002 20 H -0.001385 -0.001854 0.003340 0.000154 -0.000019 0.000058 21 H -0.041156 0.012407 -0.002672 0.009538 -0.035956 0.427084 22 H 0.000041 -0.002763 0.000239 -0.000006 -0.000001 0.000012 23 H -0.004774 -0.012801 0.011254 0.007330 -0.001242 0.000754 24 C 0.000531 -0.002152 0.010303 -0.002092 0.000497 -0.000218 25 C -0.000162 0.001295 -0.002162 0.000662 -0.000098 0.000045 26 C -0.000168 -0.005078 0.008272 0.000156 0.000004 -0.000006 27 C 0.000007 -0.000300 -0.000324 0.000039 0.000019 -0.000004 28 H -0.000051 0.000213 -0.000301 0.000473 -0.000047 0.000018 29 C 0.000003 0.000042 -0.000247 -0.000001 0.000001 -0.000000 30 H -0.000017 -0.000213 0.000251 0.000012 -0.000000 0.000000 31 C -0.000002 -0.000002 0.000207 -0.000001 -0.000001 0.000000 32 H 0.000000 -0.000000 -0.000003 -0.000001 0.000000 -0.000000 33 H 0.000000 0.000002 -0.000006 0.000000 0.000000 -0.000000 34 H 0.000269 -0.002362 -0.007286 -0.002394 0.001832 -0.000412 35 Cl -0.000709 0.004716 0.006125 -0.021585 -0.006241 0.000649 36 H -0.005336 -0.063148 0.010240 0.000231 -0.000024 0.000275 37 O -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 40 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.110011 0.033517 -0.001594 0.000261 0.061098 -0.021906 2 C 0.216171 -0.114200 0.000700 0.007017 0.102458 -0.055833 3 C -0.063739 -0.002424 0.000494 0.005623 -0.107456 -0.001299 4 C -0.001525 -0.000463 -0.000175 0.000608 -0.002510 -0.001534 5 C -0.005051 0.000478 0.000044 -0.000066 0.001227 -0.000187 6 C 0.008130 -0.000589 -0.000103 0.000011 -0.002021 0.001267 7 C 4.988647 0.323878 -0.033181 -0.067035 0.068534 0.060964 8 O 0.323878 8.041448 0.287002 -0.056477 -0.092547 0.018225 9 C -0.033181 0.287002 4.712800 0.295344 -0.074568 0.009542 10 C -0.067035 -0.056477 0.295344 4.988667 0.316372 -0.011662 11 C 0.068534 -0.092547 -0.074568 0.316372 5.488614 0.063737 12 C 0.060964 0.018225 0.009542 -0.011662 0.063737 5.201398 13 O 0.002689 -0.000016 0.000355 0.002047 0.016038 0.117538 14 H -0.012989 0.020510 -0.000211 0.000268 0.003919 -0.000946 15 H -0.001065 0.000007 -0.000004 0.000003 0.000520 -0.000978 16 H 0.000199 0.000001 0.000000 0.000000 -0.000011 0.000003 17 H 0.013607 0.005075 -0.022466 0.412473 -0.037869 -0.001236 18 H 0.003594 0.005102 -0.027919 0.410841 -0.046627 0.003386 19 H 0.002840 -0.035023 0.399997 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-0.041156 0.000041 -0.004774 0.000531 2 C 0.001675 -0.001854 0.012407 -0.002763 -0.012801 -0.002152 3 C -0.000010 0.003340 -0.002672 0.000239 0.011254 0.010303 4 C 0.000009 0.000154 0.009538 -0.000006 0.007330 -0.002092 5 C -0.000005 -0.000019 -0.035956 -0.000001 -0.001242 0.000497 6 C -0.000002 0.000058 0.427084 0.000012 0.000754 -0.000218 7 C 0.002840 -0.015570 -0.000244 0.009599 0.001526 0.002797 8 O -0.035023 0.002797 -0.000134 -0.043862 0.001839 -0.000162 9 C 0.399997 0.002199 -0.000002 0.436087 0.000511 -0.000072 10 C -0.014637 -0.030864 -0.000004 -0.067778 -0.000146 0.008035 11 C 0.012495 0.405873 -0.000051 -0.029256 -0.069576 -0.018040 12 C -0.000632 -0.007471 0.000045 0.003207 0.432254 0.249585 13 O 0.000011 -0.001289 0.000015 -0.000011 -0.035199 -0.064753 14 H -0.000212 -0.000066 -0.004184 -0.000005 -0.000057 0.000024 15 H 0.000000 -0.000010 -0.000075 0.000000 0.000149 -0.000963 16 H -0.000000 0.000000 -0.003426 0.000000 0.000005 0.000004 17 H 0.001628 -0.008062 0.000000 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0.000000 0.000033 9 C -0.000026 0.000296 0.000002 -0.000000 -0.000011 0.000047 10 C 0.001143 -0.004362 0.000303 -0.000011 0.000036 -0.000871 11 C 0.006113 -0.026365 -0.001195 0.000696 0.003004 -0.001035 12 C -0.064151 -0.133093 0.000189 -0.002653 0.014976 -0.001926 13 O 0.008063 0.006004 0.000134 -0.000682 0.000621 0.000281 14 H -0.000003 0.000000 0.000000 -0.000000 0.000000 -0.000000 15 H 0.000518 -0.000160 -0.000102 0.000087 0.000002 -0.000001 16 H -0.000002 0.000000 0.000000 -0.000001 -0.000000 0.000000 17 H 0.000031 -0.000669 0.000081 -0.000006 0.000235 0.000361 18 H 0.000405 0.000523 -0.000117 0.000058 -0.000116 -0.000003 19 H -0.000004 0.000017 0.000001 0.000000 0.000001 -0.000001 20 H -0.000007 0.005394 -0.000047 0.000034 0.000813 0.003574 21 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000013 -0.000088 -0.000001 -0.000000 -0.000003 0.000017 23 H -0.008885 0.018418 -0.001003 0.004264 -0.001041 0.000204 24 C 0.334559 0.208244 0.028372 -0.047841 0.107445 -0.024182 25 C 5.079153 0.040157 0.390271 0.434913 -0.129956 0.001947 26 C 0.040157 5.465781 -0.144204 0.011894 0.113535 0.413071 27 C 0.390271 -0.144204 5.133819 -0.037134 0.147106 0.001667 28 H 0.434913 0.011894 -0.037134 0.496397 -0.005718 -0.000320 29 C -0.129956 0.113535 0.147106 -0.005718 5.521129 -0.014735 30 H 0.001947 0.413071 0.001667 -0.000320 -0.014735 0.476197 31 C 0.071157 0.219664 0.266599 0.014774 0.067981 0.001174 32 H -0.039104 -0.008234 0.441585 -0.007234 0.022937 0.000059 33 H -0.000430 -0.037411 0.005572 0.000015 0.447211 -0.002330 34 H 0.001616 0.004894 0.000112 0.000009 -0.000585 0.000271 35 Cl -0.025892 0.011374 0.021306 0.001160 -0.000062 0.000166 36 H 0.000041 0.000113 -0.000001 -0.000002 0.000009 0.000022 37 O 0.002145 0.017462 -0.055359 -0.000145 -0.097980 -0.000059 38 C -0.000637 -0.006035 0.001025 0.000027 -0.009894 -0.000103 39 H 0.000157 0.000588 -0.001305 0.000000 -0.001360 0.000002 40 H -0.000450 -0.002585 0.003424 -0.000002 0.007328 -0.000025 41 H -0.000293 -0.002559 0.002124 -0.000003 0.006723 -0.000012 31 32 33 34 35 36 1 C -0.000002 0.000000 0.000000 0.000269 -0.000709 -0.005336 2 C -0.000002 -0.000000 0.000002 -0.002362 0.004716 -0.063148 3 C 0.000207 -0.000003 -0.000006 -0.007286 0.006125 0.010240 4 C -0.000001 -0.000001 0.000000 -0.002394 -0.021585 0.000231 5 C -0.000001 0.000000 0.000000 0.001832 -0.006241 -0.000024 6 C 0.000000 -0.000000 -0.000000 -0.000412 0.000649 0.000275 7 C -0.000022 0.000000 -0.000001 -0.000037 0.001018 0.457524 8 O -0.000000 0.000000 0.000000 -0.000001 0.000000 -0.041280 9 C 0.000000 0.000000 -0.000000 -0.000000 0.000004 0.000372 10 C -0.000032 -0.000003 -0.000003 -0.000025 -0.000001 0.007709 11 C -0.000486 0.000016 0.000076 -0.002360 -0.000627 -0.102586 12 C -0.009120 -0.000283 -0.000272 -0.009682 0.003423 0.013634 13 O 0.000295 -0.000004 -0.000008 0.262914 -0.088345 0.001325 14 H -0.000000 -0.000000 0.000000 0.000022 -0.000003 0.000920 15 H 0.000010 -0.000001 -0.000000 -0.001576 0.041361 0.000058 16 H -0.000000 0.000000 -0.000000 -0.000026 -0.000133 -0.000000 17 H -0.000075 0.000001 0.000014 0.000005 -0.000001 -0.000038 18 H 0.000022 -0.000003 -0.000000 -0.000008 0.000004 0.000478 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.001559 20 H 0.000104 0.000000 -0.000011 -0.000045 0.000056 -0.006909 21 H 0.000000 -0.000000 -0.000000 -0.000004 0.000003 0.000006 22 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.009375 23 H 0.000611 -0.000058 0.000001 0.000163 -0.001001 0.000466 24 C -0.162140 0.015189 0.010089 0.001786 -0.000674 0.000086 25 C 0.071157 -0.039104 -0.000430 0.001616 -0.025892 0.000041 26 C 0.219664 -0.008234 -0.037411 0.004894 0.011374 0.000113 27 C 0.266599 0.441585 0.005572 0.000112 0.021306 -0.000001 28 H 0.014774 -0.007234 0.000015 0.000009 0.001160 -0.000002 29 C 0.067981 0.022937 0.447211 -0.000585 -0.000062 0.000009 30 H 0.001174 0.000059 -0.002330 0.000271 0.000166 0.000022 31 C 5.078376 -0.080626 -0.048454 0.000200 -0.004386 0.000000 32 H -0.080626 0.506341 0.000042 0.000014 0.000182 0.000000 33 H -0.048454 0.000042 0.487367 -0.000006 -0.000006 0.000000 34 H 0.000200 0.000014 -0.000006 0.334007 0.165835 0.000111 35 Cl -0.004386 0.000182 -0.000006 0.165835 17.598993 -0.000010 36 H 0.000000 0.000000 0.000000 0.000111 -0.000010 0.618665 37 O 0.392508 0.011869 -0.010131 -0.000000 -0.000027 -0.000000 38 C -0.064004 -0.000467 0.003679 -0.000000 -0.000026 0.000000 39 H 0.003993 -0.000256 -0.000680 -0.000000 -0.000000 0.000000 40 H -0.010193 0.000217 0.002899 0.000000 0.000000 0.000000 41 H -0.007839 0.000149 0.001598 -0.000000 0.000004 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 0.000000 4 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 0.000000 -0.000000 0.000000 10 C 0.000001 -0.000000 0.000000 -0.000001 0.000000 11 C -0.000002 0.000002 -0.000000 0.000002 -0.000001 12 C 0.000028 0.000017 -0.000000 -0.000005 0.000005 13 O -0.000000 0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000001 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000000 0.000000 0.000001 -0.000001 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.002760 0.001049 -0.000091 0.000365 0.000265 25 C 0.002145 -0.000637 0.000157 -0.000450 -0.000293 26 C 0.017462 -0.006035 0.000588 -0.002585 -0.002559 27 C -0.055359 0.001025 -0.001305 0.003424 0.002124 28 H -0.000145 0.000027 0.000000 -0.000002 -0.000003 29 C -0.097980 -0.009894 -0.001360 0.007328 0.006723 30 H -0.000059 -0.000103 0.000002 -0.000025 -0.000012 31 C 0.392508 -0.064004 0.003993 -0.010193 -0.007839 32 H 0.011869 -0.000467 -0.000256 0.000217 0.000149 33 H -0.010131 0.003679 -0.000680 0.002899 0.001598 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000027 -0.000026 -0.000000 0.000000 0.000004 36 H -0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.897971 0.245876 -0.028847 -0.042916 -0.042554 38 C 0.245876 4.750406 0.405178 0.408529 0.409836 39 H -0.028847 0.405178 0.533148 -0.020966 -0.020504 40 H -0.042916 0.408529 -0.020966 0.573380 -0.040471 41 H -0.042554 0.409836 -0.020504 -0.040471 0.571054 Mulliken charges: 1 1 C -0.198609 2 C -0.020797 3 C 0.136802 4 C -0.152767 5 C -0.133773 6 C -0.151603 7 C 0.150287 8 O -0.352802 9 C 0.014537 10 C -0.202783 11 C 0.064398 12 C 0.131444 13 O -0.185188 14 H 0.147955 15 H 0.125836 16 H 0.156471 17 H 0.097463 18 H 0.090550 19 H 0.102023 20 H 0.087547 21 H 0.152946 22 H 0.084122 23 H 0.172298 24 C -0.059594 25 C -0.101469 26 C -0.174310 27 C -0.202837 28 H 0.137301 29 C -0.199260 30 H 0.146555 31 C 0.269707 32 H 0.137675 33 H 0.141187 34 H 0.252754 35 Cl -0.706651 36 H 0.099233 37 O -0.287080 38 C -0.144459 39 H 0.130944 40 H 0.121468 41 H 0.122478 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050654 2 C -0.020797 3 C 0.136802 4 C -0.026930 5 C 0.022698 6 C 0.001343 7 C 0.249520 8 O -0.352802 9 C 0.200681 10 C -0.014769 11 C 0.151945 12 C 0.303743 13 O 0.067566 24 C -0.059594 25 C 0.035833 26 C -0.027755 27 C -0.065162 29 C -0.058074 31 C 0.269707 35 Cl -0.706651 37 O -0.287080 38 C 0.230431 APT charges: 1 1 C -0.763832 2 C -0.295952 3 C -0.277638 4 C -0.404968 5 C -0.689116 6 C -0.728815 7 C -0.351265 8 O -0.243692 9 C -1.035416 10 C -0.566229 11 C -0.095187 12 C -0.206328 13 O -0.299621 14 H 0.732132 15 H 0.376841 16 H 1.063115 17 H 0.363604 18 H 0.250982 19 H 0.727501 20 H 0.283085 21 H 1.196668 22 H 0.476950 23 H 0.368925 24 C -0.336519 25 C -0.564378 26 C -0.570510 27 C -0.601645 28 H 0.330317 29 C -0.538705 30 H 0.312073 31 C 0.058660 32 H 0.773217 33 H 0.751023 34 H 0.164929 35 Cl -0.519066 36 H 0.446819 37 O 0.160714 38 C -1.353636 39 H 1.180355 40 H 0.252272 41 H 0.172338 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031700 2 C -0.295952 3 C -0.277638 4 C -0.028127 5 C 0.373999 6 C 0.467853 7 C 0.095554 8 O -0.243692 9 C 0.169035 10 C 0.048357 11 C 0.187898 12 C 0.162597 13 O -0.134692 24 C -0.336519 25 C -0.234062 26 C -0.258437 27 C 0.171572 29 C 0.212317 31 C 0.058660 35 Cl -0.519066 37 O 0.160714 38 C 0.251329 Electronic spatial extent (au): = 8586.3425 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2038 Y= 11.0915 Z= 0.6804 Tot= 11.1142 Quadrupole moment (field-independent basis, Debye-Ang): XX= -110.8767 YY= -160.8063 ZZ= -134.0569 XY= -17.1226 XZ= 8.4492 YZ= -11.5196 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 24.3700 YY= -25.5597 ZZ= 1.1897 XY= -17.1226 XZ= 8.4492 YZ= -11.5196 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -157.9082 YYY= 309.1465 ZZZ= 11.3863 XYY= 50.9311 XXY= 48.8421 XXZ= -27.8132 XZZ= -19.4443 YZZ= 66.1857 YYZ= 32.8578 XYZ= 5.9957 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6593.4234 YYYY= -3367.7161 ZZZZ= -513.1091 XXXY= -230.3124 XXXZ= 374.7486 YYYX= -115.7101 YYYZ= -100.8808 ZZZX= -19.1314 ZZZY= -28.1290 XXYY= -1801.8573 XXZZ= -1414.8784 YYZZ= -612.1651 XXYZ= -63.2287 YYXZ= 13.2471 ZZXY= 38.1974 N-N= 1.928363210643D+03 E-N=-7.101854014309D+03 KE= 1.378256809539D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 446.015 5.303 350.561 19.832 -34.147 289.098 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54105 LenP2D= 109952. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000279991 0.000142786 -0.000331466 2 6 0.000188191 0.000627106 0.000135841 3 6 -0.000473932 0.001277300 0.001296010 4 6 -0.000938690 0.000825205 0.000161611 5 6 -0.000668667 0.000318716 -0.000490084 6 6 -0.000232151 0.000009405 -0.000302116 7 6 0.000496210 0.000465854 -0.000355134 8 8 0.000190949 0.000478894 -0.000095705 9 6 -0.000426442 -0.000088122 0.000182512 10 6 -0.000185330 -0.000919246 -0.000091442 11 6 0.000553857 -0.000758209 -0.000270182 12 6 0.002276189 -0.003566165 -0.001443024 13 8 -0.001165200 0.002369979 0.003632266 14 1 0.000463395 0.000021496 -0.000382805 15 1 -0.000889128 0.000765890 0.000361579 16 1 -0.000793844 0.000192715 -0.000638135 17 1 -0.000172230 -0.000841117 -0.000066287 18 1 -0.000202820 -0.000796127 -0.000047101 19 1 -0.000600726 -0.000030830 0.000241337 20 1 0.000443386 -0.000625281 -0.000196853 21 1 -0.000302059 -0.000321106 -0.000187520 22 1 -0.000426759 0.000050545 0.000231746 23 1 -0.000027989 0.000603055 -0.000164935 24 6 0.000801919 -0.001711627 -0.001051914 25 6 0.000300195 -0.000330685 -0.000427010 26 6 0.000426318 -0.000928325 -0.000351445 27 6 0.000296870 0.000246169 -0.000082477 28 1 0.000215966 -0.000171632 -0.000276066 29 6 0.000343368 -0.000053947 0.000136768 30 1 0.000366882 -0.000726053 -0.000251257 31 6 0.000015736 0.000041373 0.000023840 32 1 0.000283426 0.000475829 0.000086413 33 1 0.000308649 0.000252445 0.000306123 34 1 -0.003856809 -0.000404740 0.001749534 35 17 0.002182295 0.002733411 -0.000826947 36 1 0.000939787 0.000198634 -0.000286966 37 8 -0.000107893 0.000039869 0.000156981 38 6 0.000032958 0.000001520 0.000064719 39 1 -0.000055997 0.000093394 -0.000138571 40 1 0.000035566 0.000008667 -0.000051500 41 1 0.000084559 0.000032956 0.000039664 ------------------------------------------------------------------- Cartesian Forces: Max 0.003856809 RMS 0.000884102 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 40 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 0.49931 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.289136 -0.415002 0.166510 2 6 0 2.977618 -0.274206 -0.275175 3 6 0 2.177718 -1.406178 -0.323398 4 6 0 2.651480 -2.670275 -0.001266 5 6 0 3.976073 -2.789323 0.411943 6 6 0 4.786591 -1.663813 0.514393 7 6 0 2.416173 1.040746 -0.733039 8 8 0 3.126261 2.111016 -0.122891 9 6 0 2.216240 3.198799 0.030370 10 6 0 0.904715 2.539923 0.445616 11 6 0 0.900399 1.269130 -0.429353 12 6 0 0.241220 0.074922 0.209281 13 8 0 0.823284 -1.175139 -0.649850 14 1 0 4.908131 0.465765 0.242915 15 1 0 2.006462 -3.533837 -0.059810 16 1 0 4.366765 -3.762492 0.677532 17 1 0 0.039039 3.173808 0.267467 18 1 0 0.938405 2.289762 1.506072 19 1 0 2.632291 3.874267 0.773810 20 1 0 0.399936 1.488554 -1.368742 21 1 0 5.805890 -1.756414 0.863452 22 1 0 2.107187 3.736040 -0.918489 23 1 0 0.664834 -0.154700 1.182948 24 6 0 -1.236718 0.009312 0.243754 25 6 0 -1.855264 -0.668620 1.304090 26 6 0 -2.049337 0.568691 -0.743220 27 6 0 -3.225154 -0.808136 1.361897 28 1 0 -1.246025 -1.101614 2.085895 29 6 0 -3.430289 0.433175 -0.703000 30 1 0 -1.616899 1.118133 -1.566675 31 6 0 -4.025412 -0.268571 0.348322 32 1 0 -3.700095 -1.345328 2.170906 33 1 0 -4.028703 0.864902 -1.489848 34 1 0 0.210213 -2.094315 -0.618935 35 17 0 -0.719935 -3.529902 -0.598768 36 1 0 2.539060 1.099727 -1.820222 37 8 0 -5.354383 -0.473524 0.472304 38 6 0 -6.227096 0.042305 -0.532368 39 1 0 -7.228382 -0.247162 -0.229540 40 1 0 -6.161124 1.129760 -0.587042 41 1 0 -6.000305 -0.390185 -1.507844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391039 0.000000 3 C 2.383386 1.386913 0.000000 4 C 2.792190 2.433626 1.387861 0.000000 5 C 2.407415 2.791927 2.384931 1.392645 0.000000 6 C 1.388528 2.413877 2.752178 2.416106 1.390759 7 C 2.537003 1.501319 2.492410 3.789794 4.291119 8 O 2.795854 2.394696 3.648368 4.806345 5.002155 9 C 4.168332 3.568588 4.618706 5.885275 6.253016 10 C 4.501532 3.568724 4.217065 5.513352 6.151035 11 C 3.830783 2.592393 2.966487 4.332258 5.161259 12 C 4.077681 2.800797 2.495481 3.659206 4.711061 13 O 3.640932 2.364999 1.412247 2.449161 3.697712 14 H 1.079232 2.131397 3.358576 3.871284 3.390118 15 H 3.871558 3.408038 2.150754 1.079452 2.157828 16 H 3.387161 3.873696 3.368383 2.143807 1.081774 17 H 5.563549 4.562730 5.089140 6.407056 7.147030 18 H 4.509720 3.728963 4.306138 5.459730 6.018442 19 H 4.638079 4.292954 5.412357 6.590307 6.807359 20 H 4.594171 3.308725 3.554255 4.922936 5.853189 21 H 2.141414 3.390063 3.833394 3.396054 2.149184 22 H 4.813448 4.153743 5.177018 6.494492 6.916874 23 H 3.773125 2.736673 2.474691 3.417198 4.301162 24 C 5.542660 4.255620 3.739472 4.728457 5.918939 25 C 6.253964 5.099646 4.411082 5.101109 6.268795 26 C 6.478542 5.118576 4.684479 5.756654 6.994013 27 C 7.618928 6.437349 5.691124 6.313525 7.528956 28 H 5.898601 4.909014 4.197555 4.691214 5.737664 29 C 7.814408 6.461013 5.914140 6.863799 8.153636 30 H 6.343161 4.971536 4.724088 5.917905 7.103835 31 C 8.317825 7.030733 6.342253 7.104314 8.389398 32 H 8.289205 7.191833 6.385447 6.842245 8.006411 33 H 8.577186 7.201495 6.711041 7.703129 9.002589 34 H 4.480472 3.330090 2.105219 2.583220 3.965784 35 Cl 5.948029 4.937223 3.603113 3.530213 4.860296 36 H 3.050291 2.113574 2.941192 4.187380 4.708745 37 O 9.648545 8.367838 7.631221 8.315277 9.613739 38 C 10.549346 9.213745 8.531276 9.298885 10.630827 39 H 11.525548 10.206138 9.477703 10.175228 11.507124 40 H 10.590660 9.251216 8.719907 9.614852 10.914208 41 H 10.424811 9.062893 8.325576 9.073145 10.438849 6 7 8 9 10 6 C 0.000000 7 C 3.806521 0.000000 8 O 4.172788 1.421964 0.000000 9 C 5.521410 2.297815 1.426499 0.000000 10 C 5.722332 2.433365 2.332901 1.525334 0.000000 11 C 4.959365 1.562676 2.399407 2.380421 1.542888 12 C 4.876134 2.559532 3.546756 3.700178 2.563652 13 O 4.159575 2.730269 4.047247 4.640513 3.874063 14 H 2.150249 2.737323 2.452697 3.841995 4.513375 15 H 3.399385 4.641974 5.755198 6.736507 6.193534 16 H 2.146468 5.372673 6.056206 7.314585 7.194443 17 H 6.782536 3.346898 3.288289 2.190215 1.087631 18 H 5.605596 2.959300 2.733530 2.153348 1.090084 19 H 5.947994 3.216542 2.038905 1.087226 2.207420 20 H 5.720695 2.160987 3.061446 2.860316 2.156867 21 H 1.081382 4.675795 4.807317 6.175252 6.531049 22 H 6.196028 2.719278 2.076582 1.095835 2.176560 23 H 4.439962 2.857847 3.591282 3.870562 2.803961 24 C 6.257223 3.919387 4.856663 4.705452 3.321216 25 C 6.762267 5.031600 5.880327 5.758162 4.318473 26 C 7.300381 4.490403 5.436027 5.070607 3.745065 27 C 8.101759 6.295371 7.146084 6.887471 5.394895 28 H 6.259245 5.093898 5.858039 5.891181 4.536187 29 C 8.567176 5.878024 6.792644 6.330070 4.954792 30 H 7.285242 4.119055 5.056471 4.644640 3.525528 31 C 8.923321 6.661657 7.551880 7.147164 5.674791 32 H 8.652705 7.178787 7.987925 7.761056 6.267063 33 H 9.387267 6.491541 7.390188 6.837941 5.557907 34 H 4.734237 3.835086 5.141420 5.697613 4.805389 35 Cl 5.919733 5.544730 6.843949 7.368334 6.369694 36 H 4.258987 1.095694 2.061174 2.816914 3.143130 37 O 10.210677 8.007960 8.885687 8.425888 6.946790 38 C 11.194098 8.703060 9.588145 9.031614 7.619533 39 H 12.121052 9.743186 10.620311 10.056992 8.623860 40 H 11.352078 8.579002 9.350606 8.651147 7.278807 41 H 11.048470 8.572339 9.563906 9.097171 7.751183 11 12 13 14 15 11 C 0.000000 12 C 1.506155 0.000000 13 O 2.455406 1.624671 0.000000 14 H 4.142373 4.683369 4.491722 0.000000 15 H 4.942513 4.026367 2.703981 4.950570 0.000000 16 H 6.209518 5.653771 4.583949 4.284872 2.483342 17 H 2.203473 3.106020 4.513298 5.571548 6.997883 18 H 2.188379 2.659558 4.082498 4.547664 6.124299 19 H 3.351685 4.524482 5.549398 4.132697 7.481083 20 H 1.086767 2.124548 2.791289 4.895646 5.433106 21 H 5.906700 5.894682 5.239687 2.475705 4.295032 22 H 2.789487 4.261160 5.083331 4.459691 7.321106 23 H 2.163862 1.086372 2.103700 4.390240 3.842263 24 C 2.570502 1.479796 2.538713 6.161779 4.812928 25 C 3.788585 2.479255 3.353962 6.939483 4.998261 26 C 3.047961 2.529371 3.361787 7.027760 5.809241 27 C 4.954169 3.758199 4.535600 8.308144 6.067990 28 H 4.068665 2.667924 3.430998 6.612631 4.593303 29 C 4.419112 3.800076 4.547789 8.391963 6.760853 30 H 2.766422 2.773971 3.471910 6.802662 6.086067 31 C 5.218516 4.282694 5.032699 8.964292 6.871101 32 H 5.895869 4.625910 5.333534 9.005484 6.506186 33 H 5.058072 4.662976 5.330023 9.112012 7.603758 34 H 3.438758 2.322173 1.105303 5.419153 2.368830 35 Cl 5.068027 3.817266 2.815855 6.953338 2.779160 36 H 2.156021 3.232518 3.080369 3.204830 4.985241 37 O 6.555313 5.628566 6.317838 10.307962 7.989412 38 C 7.233041 6.510777 7.155685 11.170213 8.989081 39 H 8.271405 7.489410 8.115857 12.166611 9.803743 40 H 7.064658 6.537341 7.355166 11.120167 9.420009 41 H 7.178870 6.490106 6.921970 11.081145 8.722824 16 17 18 19 20 16 H 0.000000 17 H 8.185941 0.000000 18 H 7.004991 1.767637 0.000000 19 H 7.831843 2.733493 2.432307 0.000000 20 H 6.891767 2.376449 3.032563 3.907117 0.000000 21 H 2.475883 7.610443 6.362146 6.464080 6.688560 22 H 7.992557 2.449455 3.055530 1.777278 2.858081 23 H 5.193833 3.508374 2.480855 4.502317 3.046568 24 C 6.768581 3.412060 3.394857 5.494367 2.732570 25 C 6.976981 4.407633 4.073991 6.407587 4.108936 26 C 7.870453 3.488472 4.116795 5.928394 2.690049 27 C 8.175194 5.263897 5.191626 7.521995 5.086497 28 H 6.369236 4.820509 4.075458 6.443780 4.620896 29 C 8.961224 4.526490 5.235685 7.125795 4.028357 30 H 8.041219 3.214345 4.164621 5.579406 2.060101 31 C 9.096400 5.326938 5.703063 7.852971 5.061571 32 H 8.552606 6.166587 5.930562 8.324371 6.113121 33 H 9.828234 4.996571 5.973100 7.651749 4.473975 34 H 4.662678 5.344916 4.926058 6.590157 3.665399 35 Cl 5.249529 6.801921 6.406944 8.242761 5.199219 36 H 5.763718 3.861393 3.878467 3.799443 2.220557 37 O 10.264509 6.514138 6.950080 9.098415 6.352275 38 C 11.321229 7.050567 7.781433 9.740574 6.834377 39 H 12.150216 8.047700 8.726096 10.734327 7.905804 40 H 11.677745 6.584098 7.491999 9.311734 6.617198 41 H 11.118654 7.233772 8.025678 9.895111 6.671739 21 22 23 24 25 21 H 0.000000 22 H 6.857315 0.000000 23 H 5.394258 4.651266 0.000000 24 C 7.286984 5.140137 2.127178 0.000000 25 C 7.750531 6.327867 2.574817 1.402321 0.000000 26 C 8.348178 5.228720 3.405898 1.395482 2.400016 27 C 9.094362 7.367737 3.948545 2.423291 1.378189 28 H 7.186977 6.608574 2.315889 2.151216 1.081608 29 C 9.620554 6.451278 4.546694 2.426469 2.779040 30 H 8.322640 4.598087 3.792999 2.156774 3.389778 31 C 9.956582 7.433067 4.765288 2.804454 2.404802 32 H 9.604278 8.311990 4.631010 3.408400 2.147721 33 H 10.446460 6.798457 5.496609 3.395966 3.857669 34 H 5.798555 6.138508 2.686181 2.695012 3.161776 35 Cl 6.918795 7.803125 4.060060 3.674636 3.618947 36 H 5.102138 2.819536 3.755708 4.439088 5.674368 37 O 11.240574 8.679272 6.069402 4.152172 3.601912 38 C 12.246487 9.124310 7.104915 5.050478 4.794884 39 H 13.166804 10.173171 8.019136 6.015798 5.603575 40 H 12.395296 8.675686 7.167734 5.118144 5.034976 41 H 12.119235 9.116166 7.191655 5.091115 5.016559 26 27 28 29 30 26 C 0.000000 27 C 2.776637 0.000000 28 H 3.382176 2.127734 0.000000 29 C 1.388168 2.418002 3.860637 0.000000 30 H 1.080263 3.856622 4.290232 2.122141 0.000000 31 C 2.407767 1.399600 3.382028 1.397103 3.375069 32 H 3.857537 1.081036 2.467606 3.390458 4.937393 33 H 2.136138 3.402528 4.939273 1.078711 2.426278 34 H 3.494654 4.168897 3.228342 4.432666 3.815281 35 Cl 4.311222 4.186686 3.657973 4.802381 4.831730 36 H 4.742923 6.855070 5.867753 6.109468 4.163727 37 O 3.672471 2.331729 4.458338 2.430141 4.545283 38 C 4.216066 3.650089 5.742379 2.829139 4.845731 39 H 5.268016 4.344330 6.471470 3.887485 5.927959 40 H 4.152829 4.021657 6.023439 2.820663 4.648634 41 H 4.136936 4.013921 6.002022 2.816146 4.636025 31 32 33 34 35 31 C 0.000000 32 H 2.141740 0.000000 33 H 2.159546 4.288848 0.000000 34 H 4.712690 4.861554 5.242505 0.000000 35 Cl 4.739139 4.617880 5.572816 1.710700 0.000000 36 H 7.047490 7.799644 6.580258 4.131406 5.791931 37 O 1.350386 2.526254 2.720084 5.897669 5.653916 38 C 2.391584 3.952082 2.535027 6.783184 6.564594 39 H 3.254751 4.406464 3.614279 7.674393 7.298808 40 H 2.718732 4.448483 2.330757 7.140701 7.163737 41 H 2.712996 4.442574 2.337260 6.501135 6.210198 36 37 38 39 40 36 H 0.000000 37 O 8.368826 0.000000 38 C 8.923127 1.427261 0.000000 39 H 9.987358 2.013876 1.085390 0.000000 40 H 8.787198 2.084122 1.090825 1.778416 0.000000 41 H 8.673994 2.084502 1.090887 1.778396 1.784369 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4248270 0.1601636 0.1237932 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1930.5561317845 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1930.4641218791 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54123 LenP2D= 110014. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.67D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.002348 0.002729 -0.000034 Rot= 1.000000 -0.000234 0.000060 -0.000141 Ang= -0.03 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26338107. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 2950. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2950 2904. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 2950. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2949 2903. Error on total polarization charges = 0.01944 SCF Done: E(RB3LYP) = -1383.68772480 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.47972955D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.44166 -19.22707 -19.17314 -19.14368 -10.27440 Alpha occ. eigenvalues -- -10.25811 -10.25335 -10.24541 -10.22692 -10.22520 Alpha occ. eigenvalues -- -10.20491 -10.20086 -10.19694 -10.19634 -10.19381 Alpha occ. eigenvalues -- -10.19287 -10.18993 -10.18854 -10.18669 -10.18604 Alpha occ. eigenvalues -- -10.18553 -10.18361 -9.37501 -7.13217 -7.13012 Alpha occ. eigenvalues -- -7.13006 -1.11098 -1.08380 -1.05868 -0.88395 Alpha occ. eigenvalues -- -0.87754 -0.83958 -0.79798 -0.78594 -0.77053 Alpha occ. eigenvalues -- -0.76249 -0.74450 -0.74242 -0.71950 -0.68476 Alpha occ. eigenvalues -- -0.65082 -0.64343 -0.63179 -0.61133 -0.60382 Alpha occ. eigenvalues -- -0.57905 -0.56550 -0.55217 -0.53567 -0.52899 Alpha occ. eigenvalues -- -0.51761 -0.49735 -0.49313 -0.48743 -0.48087 Alpha occ. eigenvalues -- -0.47525 -0.46459 -0.46120 -0.45073 -0.44997 Alpha occ. eigenvalues -- -0.44239 -0.43006 -0.42521 -0.40851 -0.40041 Alpha occ. eigenvalues -- -0.39717 -0.39494 -0.37915 -0.37717 -0.37302 Alpha occ. eigenvalues -- -0.36853 -0.36008 -0.35073 -0.34485 -0.33992 Alpha occ. eigenvalues -- -0.33599 -0.28980 -0.28022 -0.27881 -0.27160 Alpha occ. eigenvalues -- -0.27019 -0.26581 -0.26412 -0.24308 Alpha virt. eigenvalues -- -0.05124 -0.03214 -0.02845 -0.02044 0.03199 Alpha virt. eigenvalues -- 0.03757 0.04540 0.04645 0.05474 0.05721 Alpha virt. eigenvalues -- 0.06624 0.07669 0.07733 0.08637 0.08971 Alpha virt. eigenvalues -- 0.09522 0.10105 0.10177 0.10765 0.11371 Alpha virt. eigenvalues -- 0.11659 0.11883 0.12108 0.12428 0.13186 Alpha virt. eigenvalues -- 0.13403 0.14083 0.14370 0.15050 0.15186 Alpha virt. eigenvalues -- 0.15836 0.16803 0.17172 0.17825 0.18197 Alpha virt. eigenvalues -- 0.18685 0.18952 0.19542 0.19671 0.20361 Alpha virt. eigenvalues -- 0.20743 0.21077 0.21840 0.22168 0.22523 Alpha virt. eigenvalues -- 0.22595 0.23092 0.23487 0.23974 0.24384 Alpha virt. eigenvalues -- 0.24721 0.25268 0.26117 0.26510 0.26853 Alpha virt. eigenvalues -- 0.27422 0.28186 0.28710 0.29164 0.29350 Alpha virt. eigenvalues -- 0.29744 0.30753 0.31146 0.31590 0.32043 Alpha virt. eigenvalues -- 0.32271 0.32805 0.33282 0.33862 0.33969 Alpha virt. eigenvalues -- 0.34354 0.34809 0.35601 0.35905 0.36261 Alpha virt. eigenvalues -- 0.36580 0.36686 0.37082 0.37814 0.38417 Alpha virt. eigenvalues -- 0.38677 0.39078 0.39291 0.39597 0.39831 Alpha virt. eigenvalues -- 0.39959 0.40764 0.40947 0.41444 0.41603 Alpha virt. eigenvalues -- 0.41904 0.42292 0.43024 0.43293 0.43495 Alpha virt. eigenvalues -- 0.43665 0.43909 0.44497 0.44768 0.45068 Alpha virt. eigenvalues -- 0.45494 0.45889 0.46195 0.46489 0.46708 Alpha virt. eigenvalues -- 0.46981 0.47244 0.48247 0.48624 0.49116 Alpha virt. eigenvalues -- 0.49245 0.49785 0.50194 0.50586 0.51236 Alpha virt. eigenvalues -- 0.51722 0.52479 0.52726 0.53433 0.54224 Alpha virt. eigenvalues -- 0.55261 0.56083 0.57136 0.58237 0.58807 Alpha virt. eigenvalues -- 0.59701 0.60047 0.60396 0.61182 0.61482 Alpha virt. eigenvalues -- 0.61784 0.62176 0.62872 0.63201 0.63638 Alpha virt. eigenvalues -- 0.64120 0.64437 0.64805 0.65935 0.66421 Alpha virt. eigenvalues -- 0.66616 0.66848 0.67307 0.68213 0.69131 Alpha virt. eigenvalues -- 0.69765 0.70274 0.70376 0.71106 0.71684 Alpha virt. eigenvalues -- 0.71936 0.72461 0.73218 0.73432 0.74092 Alpha virt. eigenvalues -- 0.74856 0.75641 0.75866 0.76963 0.77994 Alpha virt. eigenvalues -- 0.78233 0.78847 0.79911 0.80390 0.80769 Alpha virt. eigenvalues -- 0.81121 0.81957 0.82558 0.82826 0.83568 Alpha virt. eigenvalues -- 0.83969 0.85219 0.85397 0.86520 0.86819 Alpha virt. eigenvalues -- 0.87154 0.87310 0.87413 0.88473 0.88997 Alpha virt. eigenvalues -- 0.90303 0.90710 0.91955 0.92628 0.92897 Alpha virt. eigenvalues -- 0.93282 0.94430 0.94602 0.95264 0.95795 Alpha virt. eigenvalues -- 0.96498 0.96964 0.97133 0.98436 0.98771 Alpha virt. eigenvalues -- 0.99071 0.99221 1.00067 1.01163 1.01385 Alpha virt. eigenvalues -- 1.01603 1.02771 1.03639 1.03757 1.04270 Alpha virt. eigenvalues -- 1.05173 1.05610 1.05755 1.06684 1.06870 Alpha virt. eigenvalues -- 1.07322 1.07982 1.08536 1.09208 1.09779 Alpha virt. eigenvalues -- 1.10860 1.12274 1.12657 1.13034 1.14329 Alpha virt. eigenvalues -- 1.14583 1.15381 1.15569 1.16042 1.16607 Alpha virt. eigenvalues -- 1.17018 1.18388 1.19005 1.19210 1.19907 Alpha virt. eigenvalues -- 1.20058 1.21258 1.21644 1.22702 1.23470 Alpha virt. eigenvalues -- 1.23831 1.24260 1.24994 1.25404 1.26239 Alpha virt. eigenvalues -- 1.26658 1.27416 1.28353 1.28863 1.29356 Alpha virt. eigenvalues -- 1.30299 1.30636 1.31007 1.31977 1.32317 Alpha virt. eigenvalues -- 1.33164 1.33428 1.33531 1.34150 1.35008 Alpha virt. eigenvalues -- 1.35891 1.36904 1.37226 1.37575 1.38205 Alpha virt. eigenvalues -- 1.39077 1.39274 1.39393 1.39855 1.40486 Alpha virt. eigenvalues -- 1.40756 1.41433 1.41901 1.42276 1.42863 Alpha virt. eigenvalues -- 1.43194 1.43708 1.45076 1.46128 1.46222 Alpha virt. eigenvalues -- 1.46657 1.47940 1.48232 1.48699 1.49134 Alpha virt. eigenvalues -- 1.49808 1.50966 1.51512 1.51823 1.52449 Alpha virt. eigenvalues -- 1.53027 1.53625 1.54084 1.54263 1.55703 Alpha virt. eigenvalues -- 1.56305 1.56506 1.56935 1.58275 1.59498 Alpha virt. eigenvalues -- 1.59725 1.60174 1.60725 1.61539 1.62857 Alpha virt. eigenvalues -- 1.62951 1.63486 1.64297 1.65529 1.66297 Alpha virt. eigenvalues -- 1.67034 1.67479 1.68271 1.68607 1.69062 Alpha virt. eigenvalues -- 1.69713 1.71516 1.72178 1.73319 1.74370 Alpha virt. eigenvalues -- 1.74568 1.76141 1.77591 1.77983 1.78973 Alpha virt. eigenvalues -- 1.79706 1.80267 1.80645 1.81407 1.82832 Alpha virt. eigenvalues -- 1.84823 1.85326 1.86222 1.86476 1.87597 Alpha virt. eigenvalues -- 1.88430 1.89479 1.89997 1.90316 1.91869 Alpha virt. eigenvalues -- 1.92430 1.93161 1.93883 1.94680 1.96174 Alpha virt. eigenvalues -- 1.96775 1.98046 1.99014 1.99776 2.00546 Alpha virt. eigenvalues -- 2.00958 2.01559 2.02418 2.03218 2.03702 Alpha virt. eigenvalues -- 2.04897 2.06561 2.07162 2.08738 2.10371 Alpha virt. eigenvalues -- 2.11388 2.11684 2.12292 2.13947 2.14624 Alpha virt. eigenvalues -- 2.14961 2.15229 2.15800 2.16291 2.17135 Alpha virt. eigenvalues -- 2.17402 2.17601 2.19176 2.19450 2.20595 Alpha virt. eigenvalues -- 2.21988 2.22735 2.23505 2.23797 2.25169 Alpha virt. eigenvalues -- 2.25695 2.26183 2.27184 2.27927 2.29093 Alpha virt. eigenvalues -- 2.31008 2.32041 2.33455 2.33751 2.35188 Alpha virt. eigenvalues -- 2.35837 2.36356 2.36964 2.37282 2.39254 Alpha virt. eigenvalues -- 2.39550 2.40633 2.41078 2.41816 2.43709 Alpha virt. eigenvalues -- 2.44876 2.45080 2.46997 2.49228 2.49918 Alpha virt. eigenvalues -- 2.51903 2.53502 2.54658 2.55586 2.55835 Alpha virt. eigenvalues -- 2.56890 2.57580 2.59556 2.59742 2.62035 Alpha virt. eigenvalues -- 2.62136 2.63735 2.64570 2.65040 2.65780 Alpha virt. eigenvalues -- 2.67214 2.68421 2.69027 2.69424 2.69985 Alpha virt. eigenvalues -- 2.70670 2.71423 2.71754 2.72021 2.73046 Alpha virt. eigenvalues -- 2.73753 2.74616 2.75302 2.76387 2.77165 Alpha virt. eigenvalues -- 2.77426 2.77528 2.78011 2.78420 2.78798 Alpha virt. eigenvalues -- 2.79290 2.79693 2.80537 2.81133 2.82015 Alpha virt. eigenvalues -- 2.82828 2.83718 2.84150 2.85114 2.85808 Alpha virt. eigenvalues -- 2.86234 2.86701 2.86893 2.88160 2.88924 Alpha virt. eigenvalues -- 2.89085 2.89755 2.90700 2.91199 2.92406 Alpha virt. eigenvalues -- 2.93305 2.93994 2.94693 2.95056 2.95510 Alpha virt. eigenvalues -- 2.95661 2.96969 2.97545 2.98870 2.99308 Alpha virt. eigenvalues -- 2.99895 3.00537 3.00878 3.01207 3.02202 Alpha virt. eigenvalues -- 3.02649 3.03007 3.03143 3.03395 3.04261 Alpha virt. eigenvalues -- 3.04664 3.04725 3.06168 3.06466 3.06893 Alpha virt. eigenvalues -- 3.07202 3.08089 3.08296 3.08730 3.10150 Alpha virt. eigenvalues -- 3.10594 3.11288 3.11955 3.12147 3.12772 Alpha virt. eigenvalues -- 3.13557 3.13702 3.14415 3.14825 3.15538 Alpha virt. eigenvalues -- 3.16351 3.16560 3.17526 3.18394 3.18654 Alpha virt. eigenvalues -- 3.19130 3.19333 3.20043 3.20398 3.21365 Alpha virt. eigenvalues -- 3.21619 3.22100 3.22814 3.23698 3.25039 Alpha virt. eigenvalues -- 3.25532 3.25643 3.26642 3.27126 3.27625 Alpha virt. eigenvalues -- 3.28188 3.28803 3.29240 3.29601 3.29861 Alpha virt. eigenvalues -- 3.30562 3.31005 3.31363 3.31951 3.32589 Alpha virt. eigenvalues -- 3.33417 3.34010 3.35016 3.35220 3.36410 Alpha virt. eigenvalues -- 3.36667 3.37366 3.38203 3.38682 3.39123 Alpha virt. eigenvalues -- 3.39610 3.40175 3.40463 3.41767 3.42430 Alpha virt. eigenvalues -- 3.43304 3.43564 3.44282 3.45281 3.45443 Alpha virt. eigenvalues -- 3.46745 3.47060 3.47448 3.48124 3.48474 Alpha virt. eigenvalues -- 3.49138 3.49979 3.50711 3.51640 3.52166 Alpha virt. eigenvalues -- 3.52887 3.53295 3.54110 3.54454 3.54947 Alpha virt. eigenvalues -- 3.55350 3.56093 3.57487 3.58201 3.58787 Alpha virt. eigenvalues -- 3.59174 3.59426 3.60112 3.61308 3.61501 Alpha virt. eigenvalues -- 3.61838 3.63092 3.64345 3.65552 3.65646 Alpha virt. eigenvalues -- 3.66342 3.66795 3.68101 3.68699 3.69340 Alpha virt. eigenvalues -- 3.69907 3.70835 3.72360 3.72725 3.73112 Alpha virt. eigenvalues -- 3.73758 3.75023 3.75551 3.76187 3.77083 Alpha virt. eigenvalues -- 3.77121 3.77603 3.78490 3.79150 3.79773 Alpha virt. eigenvalues -- 3.80354 3.80511 3.80697 3.81794 3.82856 Alpha virt. eigenvalues -- 3.83127 3.83844 3.84111 3.84755 3.84889 Alpha virt. eigenvalues -- 3.86183 3.86305 3.86766 3.87857 3.88165 Alpha virt. eigenvalues -- 3.89074 3.89960 3.90896 3.91265 3.92295 Alpha virt. eigenvalues -- 3.92757 3.93420 3.94768 3.94977 3.95653 Alpha virt. eigenvalues -- 3.96585 3.97463 3.98241 3.99074 3.99868 Alpha virt. eigenvalues -- 4.00714 4.00982 4.01995 4.02361 4.03314 Alpha virt. eigenvalues -- 4.03781 4.04860 4.05850 4.06137 4.07028 Alpha virt. eigenvalues -- 4.07630 4.07964 4.09090 4.09922 4.11087 Alpha virt. eigenvalues -- 4.11218 4.12215 4.12959 4.13101 4.14419 Alpha virt. eigenvalues -- 4.14955 4.15528 4.16121 4.16803 4.17495 Alpha virt. eigenvalues -- 4.18434 4.18950 4.19332 4.20486 4.20989 Alpha virt. eigenvalues -- 4.21860 4.22351 4.22749 4.23040 4.24130 Alpha virt. eigenvalues -- 4.24395 4.24823 4.25201 4.25857 4.26090 Alpha virt. eigenvalues -- 4.26449 4.27222 4.28927 4.29375 4.30051 Alpha virt. eigenvalues -- 4.30630 4.32132 4.32796 4.33105 4.33703 Alpha virt. eigenvalues -- 4.35003 4.35519 4.36084 4.36951 4.39134 Alpha virt. eigenvalues -- 4.39564 4.40305 4.40761 4.41676 4.41848 Alpha virt. eigenvalues -- 4.44451 4.45579 4.46244 4.47060 4.47700 Alpha virt. eigenvalues -- 4.49620 4.51247 4.51805 4.52590 4.53880 Alpha virt. eigenvalues -- 4.54127 4.54684 4.56296 4.56461 4.57105 Alpha virt. eigenvalues -- 4.58480 4.58921 4.59879 4.60646 4.62824 Alpha virt. eigenvalues -- 4.64035 4.65636 4.66155 4.66864 4.67998 Alpha virt. eigenvalues -- 4.69010 4.69333 4.71232 4.71418 4.72729 Alpha virt. eigenvalues -- 4.73123 4.73623 4.74195 4.74247 4.74874 Alpha virt. eigenvalues -- 4.75479 4.75610 4.76444 4.77530 4.78517 Alpha virt. eigenvalues -- 4.79417 4.80165 4.82342 4.83642 4.84803 Alpha virt. eigenvalues -- 4.86730 4.87084 4.87686 4.90823 4.91443 Alpha virt. eigenvalues -- 4.92536 4.94024 4.95057 4.96633 4.97392 Alpha virt. eigenvalues -- 4.97672 4.98629 4.99730 5.01280 5.01577 Alpha virt. eigenvalues -- 5.02558 5.03702 5.04427 5.05520 5.07393 Alpha virt. eigenvalues -- 5.09067 5.10061 5.11582 5.12050 5.14489 Alpha virt. eigenvalues -- 5.14723 5.15442 5.17302 5.18672 5.19456 Alpha virt. eigenvalues -- 5.19909 5.20690 5.22595 5.23013 5.23492 Alpha virt. eigenvalues -- 5.25897 5.26090 5.27806 5.29285 5.29831 Alpha virt. eigenvalues -- 5.31706 5.33249 5.33720 5.34272 5.35324 Alpha virt. eigenvalues -- 5.36478 5.38212 5.40674 5.41345 5.41910 Alpha virt. eigenvalues -- 5.42337 5.44332 5.45030 5.46987 5.48332 Alpha virt. eigenvalues -- 5.50289 5.52789 5.54087 5.54720 5.55453 Alpha virt. eigenvalues -- 5.57275 5.57524 5.58601 5.60745 5.62689 Alpha virt. eigenvalues -- 5.63421 5.65928 5.67737 5.69706 5.70287 Alpha virt. eigenvalues -- 5.71259 5.72343 5.73616 5.76546 5.79513 Alpha virt. eigenvalues -- 5.79868 5.83782 5.85242 5.87076 5.88328 Alpha virt. eigenvalues -- 5.91282 5.92437 5.94322 5.99059 6.00524 Alpha virt. eigenvalues -- 6.05679 6.06991 6.09371 6.14955 6.17231 Alpha virt. eigenvalues -- 6.26206 6.28159 6.29117 6.36744 6.38199 Alpha virt. eigenvalues -- 6.45623 6.49547 6.69765 6.74385 6.78912 Alpha virt. eigenvalues -- 6.81649 6.88396 6.88567 6.92858 6.93508 Alpha virt. eigenvalues -- 7.00977 7.03819 7.08104 7.30157 7.36067 Alpha virt. eigenvalues -- 7.38777 7.39706 7.45313 7.49278 7.57379 Alpha virt. eigenvalues -- 8.11338 8.12880 8.15800 8.21312 8.26063 Alpha virt. eigenvalues -- 10.76741 10.81231 11.09473 22.57713 22.70805 Alpha virt. eigenvalues -- 22.96818 23.02925 23.11661 23.13056 23.18859 Alpha virt. eigenvalues -- 23.19621 23.20986 23.22374 23.26111 23.28368 Alpha virt. eigenvalues -- 23.29824 23.40547 23.49301 23.57633 24.00496 Alpha virt. eigenvalues -- 24.03993 25.07317 44.33242 44.43875 44.49754 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.376169 0.118181 0.073041 -0.165927 0.076574 0.362348 2 C 0.118181 5.827032 0.077452 0.134652 -0.176818 0.079079 3 C 0.073041 0.077452 5.414736 0.243915 0.111266 -0.148615 4 C -0.165927 0.134652 0.243915 5.243132 0.316403 0.062821 5 C 0.076574 -0.176818 0.111266 0.316403 5.070496 0.387562 6 C 0.362348 0.079079 -0.148615 0.062821 0.387562 5.026753 7 C -0.109250 0.216427 -0.065481 -0.001588 -0.005138 0.008052 8 O 0.033457 -0.113201 -0.002843 -0.000485 0.000477 -0.000577 9 C -0.001547 0.000975 0.000422 -0.000186 0.000046 -0.000107 10 C 0.000221 0.007053 0.005773 0.000658 -0.000075 0.000020 11 C 0.061517 0.100380 -0.106340 -0.002701 0.001354 -0.002101 12 C -0.022587 -0.055743 -0.001869 -0.001269 -0.000341 0.001353 13 O 0.004997 -0.088713 0.281189 -0.058141 0.009050 -0.001453 14 H 0.443517 -0.056861 0.008425 -0.003459 0.010725 -0.035201 15 H -0.005978 0.022981 -0.068793 0.421040 -0.045171 0.013783 16 H 0.005786 -0.000541 0.005174 -0.027719 0.417619 -0.029950 17 H -0.000222 -0.000750 -0.000125 0.000008 -0.000002 0.000006 18 H 0.000536 -0.001974 0.000607 -0.000082 0.000014 -0.000020 19 H -0.000671 0.001634 -0.000010 0.000010 -0.000005 -0.000000 20 H -0.001423 -0.001988 0.003607 0.000158 -0.000020 0.000059 21 H -0.040817 0.012246 -0.002515 0.009362 -0.035635 0.426612 22 H 0.000047 -0.002679 0.000225 -0.000007 -0.000001 0.000011 23 H -0.004787 -0.014143 0.012126 0.007480 -0.001256 0.000749 24 C 0.000502 -0.001709 0.010368 -0.002121 0.000473 -0.000202 25 C -0.000161 0.001312 -0.002441 0.000648 -0.000095 0.000045 26 C -0.000169 -0.005181 0.008344 0.000173 0.000003 -0.000006 27 C 0.000006 -0.000270 -0.000322 0.000046 0.000017 -0.000003 28 H -0.000049 0.000200 -0.000339 0.000462 -0.000046 0.000018 29 C 0.000002 0.000041 -0.000221 0.000001 0.000001 -0.000000 30 H -0.000017 -0.000200 0.000238 0.000013 -0.000000 0.000000 31 C -0.000001 -0.000006 0.000201 -0.000002 -0.000001 0.000000 32 H 0.000000 -0.000000 -0.000003 -0.000001 0.000000 -0.000000 33 H 0.000000 0.000002 -0.000006 0.000000 0.000000 -0.000000 34 H 0.000225 -0.002420 -0.005576 -0.002494 0.001657 -0.000380 35 Cl -0.000713 0.004956 0.007138 -0.022731 -0.006291 0.000649 36 H -0.005113 -0.062156 0.009889 0.000113 0.000007 0.000228 37 O -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 40 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.109250 0.033457 -0.001547 0.000221 0.061517 -0.022587 2 C 0.216427 -0.113201 0.000975 0.007053 0.100380 -0.055743 3 C -0.065481 -0.002843 0.000422 0.005773 -0.106340 -0.001869 4 C -0.001588 -0.000485 -0.000186 0.000658 -0.002701 -0.001269 5 C -0.005138 0.000477 0.000046 -0.000075 0.001354 -0.000341 6 C 0.008052 -0.000577 -0.000107 0.000020 -0.002101 0.001353 7 C 4.985876 0.323082 -0.033692 -0.067804 0.073696 0.060360 8 O 0.323082 8.042857 0.286774 -0.056703 -0.091206 0.017587 9 C -0.033692 0.286774 4.713436 0.295569 -0.074287 0.009241 10 C -0.067804 -0.056703 0.295569 4.988888 0.314881 -0.009416 11 C 0.073696 -0.091206 -0.074287 0.314881 5.485369 0.070584 12 C 0.060360 0.017587 0.009241 -0.009416 0.070584 5.171961 13 O 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0.000266 35 Cl -0.026116 0.011334 0.020526 0.001019 -0.000141 0.000152 36 H 0.000042 0.000088 -0.000001 -0.000002 0.000010 0.000019 37 O 0.002157 0.017632 -0.055490 -0.000146 -0.098748 -0.000058 38 C -0.000670 -0.006010 0.001059 0.000027 -0.010090 -0.000103 39 H 0.000161 0.000590 -0.001319 0.000000 -0.001392 0.000002 40 H -0.000454 -0.002587 0.003467 -0.000002 0.007496 -0.000024 41 H -0.000305 -0.002603 0.002152 -0.000003 0.006897 -0.000013 31 32 33 34 35 36 1 C -0.000001 0.000000 0.000000 0.000225 -0.000713 -0.005113 2 C -0.000006 -0.000000 0.000002 -0.002420 0.004956 -0.062156 3 C 0.000201 -0.000003 -0.000006 -0.005576 0.007138 0.009889 4 C -0.000002 -0.000001 0.000000 -0.002494 -0.022731 0.000113 5 C -0.000001 0.000000 0.000000 0.001657 -0.006291 0.000007 6 C 0.000000 -0.000000 -0.000000 -0.000380 0.000649 0.000228 7 C -0.000021 0.000000 -0.000001 0.000017 0.001050 0.456374 8 O -0.000000 0.000000 0.000000 -0.000001 0.000000 -0.041416 9 C 0.000000 0.000000 -0.000000 0.000000 0.000004 0.000454 10 C -0.000037 -0.000003 -0.000003 -0.000020 -0.000002 0.007798 11 C -0.000449 0.000016 0.000073 -0.002211 -0.000846 -0.101815 12 C -0.009008 -0.000275 -0.000266 -0.010222 0.005151 0.013501 13 O 0.000316 -0.000004 -0.000008 0.252485 -0.093395 0.001188 14 H -0.000000 -0.000000 0.000000 0.000021 -0.000003 0.000946 15 H 0.000009 -0.000001 -0.000000 -0.001708 0.040637 0.000058 16 H -0.000000 0.000000 -0.000000 -0.000025 -0.000130 -0.000000 17 H -0.000076 0.000001 0.000014 0.000004 -0.000001 -0.000037 18 H 0.000024 -0.000003 -0.000000 -0.000009 0.000005 0.000484 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.001565 20 H 0.000114 0.000000 -0.000012 -0.000040 0.000068 -0.007025 21 H 0.000000 -0.000000 -0.000000 -0.000004 0.000003 0.000005 22 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.009410 23 H 0.000589 -0.000057 0.000001 0.000275 -0.000901 0.000427 24 C -0.164653 0.015472 0.010148 0.001472 -0.000905 0.000096 25 C 0.071703 -0.039704 -0.000449 0.001480 -0.026116 0.000042 26 C 0.222432 -0.008412 -0.037945 0.005045 0.011334 0.000088 27 C 0.265613 0.442080 0.005663 0.000115 0.020526 -0.000001 28 H 0.014999 -0.007303 0.000015 0.000021 0.001019 -0.000002 29 C 0.061481 0.023381 0.447932 -0.000583 -0.000141 0.000010 30 H 0.001212 0.000058 -0.002324 0.000266 0.000152 0.000019 31 C 5.088883 -0.081571 -0.049065 0.000214 -0.004110 0.000000 32 H -0.081571 0.507785 0.000045 0.000014 0.000161 0.000000 33 H -0.049065 0.000045 0.488409 -0.000006 -0.000007 0.000000 34 H 0.000214 0.000014 -0.000006 0.329876 0.178072 0.000116 35 Cl -0.004110 0.000161 -0.000007 0.178072 17.570808 -0.000012 36 H 0.000000 0.000000 0.000000 0.000116 -0.000012 0.619503 37 O 0.391944 0.011939 -0.010247 -0.000000 -0.000027 -0.000000 38 C -0.064308 -0.000473 0.003706 -0.000000 -0.000025 0.000000 39 H 0.004029 -0.000259 -0.000689 -0.000000 -0.000000 0.000000 40 H -0.010355 0.000221 0.003003 0.000000 0.000000 0.000000 41 H -0.007766 0.000150 0.001598 -0.000000 0.000004 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 0.000000 4 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 0.000000 -0.000000 0.000000 10 C 0.000001 -0.000000 0.000000 -0.000001 0.000000 11 C -0.000002 0.000002 -0.000000 0.000002 -0.000001 12 C 0.000025 0.000015 -0.000000 -0.000006 0.000007 13 O -0.000000 0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000001 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000000 0.000000 0.000001 -0.000001 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.002815 0.001051 -0.000093 0.000362 0.000276 25 C 0.002157 -0.000670 0.000161 -0.000454 -0.000305 26 C 0.017632 -0.006010 0.000590 -0.002587 -0.002603 27 C -0.055490 0.001059 -0.001319 0.003467 0.002152 28 H -0.000146 0.000027 0.000000 -0.000002 -0.000003 29 C -0.098748 -0.010090 -0.001392 0.007496 0.006897 30 H -0.000058 -0.000103 0.000002 -0.000024 -0.000013 31 C 0.391944 -0.064308 0.004029 -0.010355 -0.007766 32 H 0.011939 -0.000473 -0.000259 0.000221 0.000150 33 H -0.010247 0.003706 -0.000689 0.003003 0.001598 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000027 -0.000025 -0.000000 0.000000 0.000004 36 H -0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.901778 0.246688 -0.028927 -0.043226 -0.042877 38 C 0.246688 4.749617 0.405222 0.408451 0.409744 39 H -0.028927 0.405222 0.533969 -0.021099 -0.020602 40 H -0.043226 0.408451 -0.021099 0.575111 -0.040930 41 H -0.042877 0.409744 -0.020602 -0.040930 0.572691 Mulliken charges: 1 1 C -0.197694 2 C -0.019249 3 C 0.131363 4 C -0.152183 5 C -0.132850 6 C -0.151532 7 C 0.149892 8 O -0.353714 9 C 0.014244 10 C -0.203188 11 C 0.063800 12 C 0.133332 13 O -0.175343 14 H 0.148234 15 H 0.127022 16 H 0.156589 17 H 0.096364 18 H 0.089195 19 H 0.101772 20 H 0.087384 21 H 0.153149 22 H 0.083646 23 H 0.163576 24 C -0.062971 25 C -0.102831 26 C -0.176180 27 C -0.203815 28 H 0.136539 29 C -0.201489 30 H 0.145730 31 C 0.267665 32 H 0.136744 33 H 0.140421 34 H 0.254325 35 Cl -0.685384 36 H 0.098386 37 O -0.289602 38 C -0.143904 39 H 0.130407 40 H 0.120569 41 H 0.121581 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049460 2 C -0.019249 3 C 0.131363 4 C -0.025160 5 C 0.023739 6 C 0.001616 7 C 0.248278 8 O -0.353714 9 C 0.199662 10 C -0.017629 11 C 0.151185 12 C 0.296908 13 O 0.078982 24 C -0.062971 25 C 0.033708 26 C -0.030450 27 C -0.067071 29 C -0.061068 31 C 0.267665 35 Cl -0.685384 37 O -0.289602 38 C 0.228653 Electronic spatial extent (au): = 8571.8324 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4254 Y= 10.5635 Z= 0.5881 Tot= 10.5884 Quadrupole moment (field-independent basis, Debye-Ang): XX= -111.8922 YY= -159.2674 ZZ= -134.1786 XY= -16.9025 XZ= 8.5338 YZ= -11.2732 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 23.2205 YY= -24.1547 ZZ= 0.9341 XY= -16.9025 XZ= 8.5338 YZ= -11.2732 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -150.7141 YYY= 299.7035 ZZZ= 11.2720 XYY= 49.0539 XXY= 47.3991 XXZ= -27.8459 XZZ= -19.1206 YZZ= 65.5568 YYZ= 32.0337 XYZ= 5.5762 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6622.7956 YYYY= -3320.9433 ZZZZ= -512.8723 XXXY= -232.6711 XXXZ= 374.9703 YYYX= -109.1984 YYYZ= -96.4244 ZZZX= -18.8961 ZZZY= -26.9498 XXYY= -1797.4941 XXZZ= -1415.8835 YYZZ= -608.7194 XXYZ= -62.2465 YYXZ= 14.4581 ZZXY= 38.2941 N-N= 1.930464121879D+03 E-N=-7.106066473263D+03 KE= 1.378262040317D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 437.132 6.047 349.413 20.401 -34.691 289.220 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54123 LenP2D= 110014. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000293586 0.000153871 -0.000329184 2 6 0.000194354 0.000583058 0.000156869 3 6 -0.000539957 0.001142382 0.001179551 4 6 -0.000851153 0.000810719 0.000281694 5 6 -0.000651508 0.000311057 -0.000428512 6 6 -0.000210330 -0.000005464 -0.000326657 7 6 0.000499751 0.000414090 -0.000298518 8 8 0.000175289 0.000521956 -0.000102577 9 6 -0.000437349 -0.000039750 0.000194742 10 6 -0.000168694 -0.000853389 -0.000097955 11 6 0.000516325 -0.000609648 -0.000268153 12 6 0.001699088 -0.002480935 -0.001080655 13 8 -0.000899285 0.001654701 0.003022673 14 1 0.000546344 -0.000001066 -0.000463164 15 1 -0.000975708 0.000905835 0.000436884 16 1 -0.000859864 0.000159890 -0.000698592 17 1 -0.000248510 -0.000941580 -0.000066138 18 1 -0.000208750 -0.000898942 -0.000091406 19 1 -0.000689280 -0.000002612 0.000301105 20 1 0.000448134 -0.000701176 -0.000252360 21 1 -0.000284836 -0.000385366 -0.000239780 22 1 -0.000529600 0.000095517 0.000269992 23 1 0.000006853 0.000744145 0.000148226 24 6 0.000704599 -0.001479631 -0.000889372 25 6 0.000375357 -0.000399123 -0.000451210 26 6 0.000509646 -0.000979012 -0.000382801 27 6 0.000280706 0.000167495 -0.000095774 28 1 0.000249578 -0.000245660 -0.000274309 29 6 0.000342144 -0.000136410 0.000077398 30 1 0.000424518 -0.000842162 -0.000337533 31 6 0.000120322 0.000039783 0.000010806 32 1 0.000310267 0.000511905 0.000153893 33 1 0.000356298 0.000296924 0.000297464 34 1 -0.003840323 -0.001116761 0.001728243 35 17 0.002206558 0.003082299 -0.000919509 36 1 0.000992899 0.000247724 -0.000258289 37 8 -0.000050586 0.000110051 0.000154426 38 6 0.000065650 0.000021270 0.000063225 39 1 -0.000025081 0.000091405 -0.000122514 40 1 0.000038502 0.000026143 -0.000055165 41 1 0.000114047 0.000026469 0.000052938 ------------------------------------------------------------------- Cartesian Forces: Max 0.003840323 RMS 0.000818233 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 40 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 0.59923 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.290868 -0.414139 0.164589 2 6 0 2.978761 -0.270927 -0.274228 3 6 0 2.174830 -1.399909 -0.316648 4 6 0 2.646664 -2.665586 0.000679 5 6 0 3.972374 -2.787567 0.409638 6 6 0 4.785446 -1.663944 0.512419 7 6 0 2.419087 1.043075 -0.734603 8 8 0 3.127185 2.114158 -0.123440 9 6 0 2.213588 3.198773 0.031566 10 6 0 0.903703 2.535190 0.444978 11 6 0 0.903336 1.266165 -0.430875 12 6 0 0.250973 0.060921 0.202089 13 8 0 0.816303 -1.166507 -0.632528 14 1 0 4.911532 0.465623 0.239922 15 1 0 2.000535 -3.528237 -0.056928 16 1 0 4.361625 -3.761722 0.673339 17 1 0 0.037305 3.168123 0.267128 18 1 0 0.937164 2.284229 1.505375 19 1 0 2.627993 3.874375 0.775761 20 1 0 0.402544 1.484326 -1.370414 21 1 0 5.804361 -1.758863 0.861821 22 1 0 2.103800 3.736800 -0.916790 23 1 0 0.665115 -0.149939 1.184912 24 6 0 -1.233426 0.001390 0.239061 25 6 0 -1.852798 -0.670885 1.301419 26 6 0 -2.045978 0.562898 -0.745407 27 6 0 -3.223613 -0.807366 1.361229 28 1 0 -1.244438 -1.103258 2.084291 29 6 0 -3.428390 0.432066 -0.702667 30 1 0 -1.614232 1.112845 -1.568929 31 6 0 -4.024289 -0.268344 0.348288 32 1 0 -3.698204 -1.342283 2.171979 33 1 0 -4.026495 0.866691 -1.488212 34 1 0 0.188902 -2.101655 -0.608972 35 17 0 -0.707107 -3.510978 -0.604476 36 1 0 2.544929 1.101300 -1.821571 37 8 0 -5.354635 -0.472654 0.473230 38 6 0 -6.226544 0.042491 -0.531956 39 1 0 -7.228382 -0.246630 -0.230179 40 1 0 -6.160881 1.129996 -0.587401 41 1 0 -5.999512 -0.390042 -1.507487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390933 0.000000 3 C 2.383474 1.386616 0.000000 4 C 2.792720 2.433158 1.387539 0.000000 5 C 2.407208 2.790774 2.384167 1.392707 0.000000 6 C 1.388382 2.413177 2.751796 2.416517 1.390748 7 C 2.536845 1.500594 2.490485 3.787691 4.289034 8 O 2.798108 2.394451 3.645953 4.805441 5.002542 9 C 4.169643 3.566205 4.612009 5.880410 6.250803 10 C 4.500005 3.563343 4.204859 5.503035 6.144081 11 C 3.827972 2.587388 2.955959 4.322511 5.153465 12 C 4.067904 2.788876 2.470696 3.635072 4.691033 13 O 3.643358 2.367840 1.414161 2.449166 3.697936 14 H 1.079296 2.131304 3.358499 3.871864 3.390290 15 H 3.871989 3.407963 2.151189 1.079337 2.157412 16 H 3.386760 3.872447 3.367538 2.143613 1.081680 17 H 5.562007 4.557664 5.077079 6.396243 7.139701 18 H 4.508462 3.723430 4.292372 5.448594 6.011344 19 H 4.640047 4.290576 5.405255 6.585757 6.806091 20 H 4.591239 3.304457 3.545452 4.913018 5.844771 21 H 2.141279 3.389480 3.832902 3.396287 2.149158 22 H 4.814867 4.152146 5.172136 6.490532 6.915081 23 H 3.775837 2.738007 2.469078 3.414298 4.300708 24 C 5.540401 4.252076 3.726750 4.714307 5.908277 25 C 6.253235 5.097705 4.401296 5.090769 6.261649 26 C 6.475980 5.115200 4.674576 5.744619 6.984290 27 C 7.619318 6.436764 5.684150 6.305889 7.523892 28 H 5.899132 4.908238 4.188545 4.682199 5.732058 29 C 7.813779 6.459825 5.907725 6.855394 8.147058 30 H 6.340897 4.968568 4.715838 5.907237 7.094936 31 C 8.318464 7.030664 6.336533 7.097128 8.384322 32 H 8.289532 7.191217 6.378802 6.835425 8.002028 33 H 8.576177 7.200108 6.705704 7.695767 8.996518 34 H 4.502469 3.353644 2.126455 2.594280 3.977776 35 Cl 5.929724 4.918599 3.583995 3.511223 4.842447 36 H 3.047900 2.113170 2.942416 4.185735 4.705229 37 O 9.650618 8.369282 7.627356 8.309817 9.610201 38 C 10.550339 9.214244 8.527014 9.292535 10.626089 39 H 11.527230 10.207267 9.474066 10.169621 11.503158 40 H 10.591927 9.251688 8.715378 9.608598 10.909824 41 H 10.425370 9.063360 8.322127 9.066920 10.433695 6 7 8 9 10 6 C 0.000000 7 C 3.805611 0.000000 8 O 4.174710 1.422020 0.000000 9 C 5.521929 2.297015 1.426561 0.000000 10 C 5.718846 2.431914 2.333289 1.525467 0.000000 11 C 4.954404 1.561896 2.399815 2.380249 1.541929 12 C 4.861369 2.557877 3.548851 3.705003 2.570420 13 O 4.160823 2.731591 4.045010 4.631317 3.856322 14 H 2.150630 2.737779 2.456338 3.846092 4.515290 15 H 3.399334 4.640185 5.754162 6.730965 6.182240 16 H 2.146204 5.370459 6.056787 7.312622 7.187522 17 H 6.778930 3.345472 3.287969 2.189209 1.087603 18 H 5.602081 2.958726 2.734621 2.153546 1.090203 19 H 5.949532 3.215758 2.038656 1.087196 2.208169 20 H 5.715462 2.159955 3.061911 2.860902 2.156647 21 H 1.081332 4.675415 4.810229 6.177470 6.529096 22 H 6.196927 2.718226 2.075979 1.095858 2.176812 23 H 4.440899 2.860810 3.591616 3.865468 2.795414 24 C 6.250991 3.920967 4.859025 4.706190 3.321125 25 C 6.758327 5.033096 5.881064 5.755196 4.314013 26 C 7.294471 4.490823 5.436438 5.069065 3.742669 27 C 8.099335 6.297357 7.146480 6.883335 5.389521 28 H 6.256569 5.096501 5.859772 5.888896 4.532125 29 C 8.563690 5.879399 6.792679 6.326585 4.950480 30 H 7.280004 4.119300 5.056986 4.643801 3.524045 31 C 8.921102 6.664050 7.552643 7.143691 5.670473 32 H 8.650429 7.180488 7.987607 7.755762 6.260581 33 H 9.383866 6.491885 7.388769 6.832786 5.552295 34 H 4.751560 3.857309 5.161620 5.710007 4.808543 35 Cl 5.901452 5.525344 6.824613 7.345459 6.344463 36 H 4.256055 1.095777 2.061202 2.818386 3.144346 37 O 10.209895 8.011682 8.887569 8.423327 6.943683 38 C 11.192255 8.705698 9.589105 9.028593 7.616323 39 H 12.119913 9.746355 10.621792 10.054357 8.621205 40 H 11.350674 8.581671 9.351577 8.648392 7.276588 41 H 11.046183 8.574613 9.564685 9.094134 7.747482 11 12 13 14 15 11 C 0.000000 12 C 1.509580 0.000000 13 O 2.442566 1.588321 0.000000 14 H 4.142037 4.678250 4.493987 0.000000 15 H 4.932541 4.001264 2.703976 4.951054 0.000000 16 H 6.201508 5.633129 4.583638 4.284938 2.482449 17 H 2.203331 3.115219 4.495024 5.573359 6.985737 18 H 2.187845 2.666930 4.061135 4.550197 6.111981 19 H 3.351593 4.530094 5.538591 4.137785 7.475676 20 H 1.086794 2.126457 2.782551 4.895091 5.422602 21 H 5.902703 5.881070 5.240677 2.476336 4.294634 22 H 2.789492 4.265787 5.077487 4.463400 7.316473 23 H 2.161681 1.087160 2.087907 4.393629 3.839064 24 C 2.571813 1.486053 2.514964 6.162469 4.796288 25 C 3.788045 2.483933 3.333151 6.940792 4.985754 26 C 3.048273 2.534899 3.346078 7.027608 5.795313 27 C 4.954076 3.764342 4.519399 8.310139 6.058550 28 H 4.068557 2.671002 3.410537 6.615062 4.582051 29 C 4.419665 3.807104 4.536273 8.393086 6.750866 30 H 2.767097 2.778856 3.461184 6.802679 6.073905 31 C 5.219511 4.290414 5.019963 8.966568 6.862186 32 H 5.895169 4.630923 5.317606 9.007159 6.497849 33 H 5.057744 4.669381 5.321540 9.112389 7.595331 34 H 3.447367 2.310499 1.126360 5.441945 2.371055 35 Cl 5.044279 3.785092 2.796088 6.935089 2.762505 36 H 2.157787 3.231071 3.089485 3.202288 4.984269 37 O 6.557675 5.637470 6.307505 10.311595 7.982241 38 C 7.234831 6.519002 7.146572 11.172805 8.981123 39 H 8.273673 7.498146 8.107096 12.169873 9.796523 40 H 7.067263 6.548136 7.345547 11.123137 9.412186 41 H 7.179932 6.495735 6.915474 11.083162 8.715110 16 17 18 19 20 16 H 0.000000 17 H 8.178479 0.000000 18 H 6.998053 1.767561 0.000000 19 H 7.831089 2.732977 2.433065 0.000000 20 H 6.882752 2.376998 3.032463 3.907816 0.000000 21 H 2.475572 7.608403 6.360060 6.467618 6.684369 22 H 7.990877 2.448562 3.055795 1.777198 2.858966 23 H 5.193349 3.499430 2.470198 4.496153 3.044578 24 C 6.756790 3.412294 3.395051 5.495327 2.732382 25 C 6.968990 4.402299 4.069175 6.404155 4.107335 26 C 7.859552 3.486043 4.114382 5.926705 2.689781 27 C 8.169287 5.256915 5.185634 7.516832 5.085542 28 H 6.362874 4.815563 4.070577 6.440870 4.619863 29 C 8.953524 4.520791 5.231063 7.121447 4.028547 30 H 8.031192 3.212920 4.163306 5.578539 2.060290 31 C 9.090264 5.320944 5.698289 7.848421 5.061881 32 H 8.547541 6.158429 5.923056 8.317675 6.111825 33 H 9.821154 4.989217 5.967319 7.645519 4.473448 34 H 4.670306 5.344258 4.926088 6.601483 3.672151 35 Cl 5.233329 6.776742 6.382752 8.220181 5.174075 36 H 5.759683 3.862979 3.879794 3.800392 2.222626 37 O 10.259812 6.509283 6.946400 9.094534 6.354047 38 C 11.315216 7.045844 7.777842 9.736339 6.835694 39 H 12.144978 8.043511 8.723161 10.730458 7.907425 40 H 11.672254 6.580402 7.489607 9.307746 6.619457 41 H 11.112038 7.228621 8.021629 9.891022 6.672208 21 22 23 24 25 21 H 0.000000 22 H 6.860023 0.000000 23 H 5.394893 4.646902 0.000000 24 C 7.281262 5.140658 2.126498 0.000000 25 C 7.746550 6.324777 2.573878 1.401492 0.000000 26 C 8.342756 5.227206 3.403570 1.394528 2.397715 27 C 9.091704 7.363433 3.947848 2.423672 1.378889 28 H 7.183998 6.606311 2.316052 2.150637 1.081637 29 C 9.617249 6.447654 4.545158 2.426973 2.777652 30 H 8.318100 4.597194 3.791265 2.156195 3.387847 31 C 9.954282 7.429339 4.764921 2.805994 2.405383 32 H 9.601500 8.306674 4.629745 3.408336 2.148062 33 H 10.443272 6.792980 5.494573 3.396094 3.856312 34 H 5.814991 6.152165 2.693324 2.676747 3.140898 35 Cl 6.900664 7.780040 4.047405 3.650382 3.607100 36 H 5.099512 2.821185 3.760085 4.442069 5.677475 37 O 11.239597 8.676400 6.070258 4.154987 3.603894 38 C 12.244598 9.120891 7.104902 5.052463 4.795813 39 H 13.165550 10.169994 8.019921 6.018404 5.605594 40 H 12.394062 8.672305 7.167535 5.122168 5.036903 41 H 12.116877 9.112816 7.191934 5.091092 5.016379 26 27 28 29 30 26 C 0.000000 27 C 2.775313 0.000000 28 H 3.380197 2.127793 0.000000 29 C 1.389246 2.416152 3.859275 0.000000 30 H 1.080294 3.855274 4.288809 2.122507 0.000000 31 C 2.408495 1.399170 3.382064 1.396487 3.375171 32 H 3.856256 1.081059 2.466939 3.388909 4.936090 33 H 2.136937 3.400941 4.937947 1.078754 2.426133 34 H 3.480395 4.147546 3.210129 4.417388 3.808650 35 Cl 4.290559 4.184054 3.649014 4.791932 4.809655 36 H 4.745991 6.859249 5.871554 6.113948 4.166844 37 O 3.674868 2.332773 4.459473 2.431394 4.546959 38 C 4.218236 3.650206 5.742724 2.830297 4.847101 39 H 5.270494 4.345708 6.472879 3.888935 5.929511 40 H 4.156801 4.022198 6.024681 2.822570 4.651420 41 H 4.137547 4.013640 6.001690 2.816783 4.636067 31 32 33 34 35 31 C 0.000000 32 H 2.141384 0.000000 33 H 2.158945 4.287696 0.000000 34 H 4.693438 4.839415 5.230078 0.000000 35 Cl 4.735623 4.621536 5.564468 1.670043 0.000000 36 H 7.052577 7.803605 6.584056 4.156943 5.773229 37 O 1.351730 2.527008 2.721223 5.878402 5.656180 38 C 2.391940 3.952388 2.536522 6.764706 6.564799 39 H 3.255965 4.408285 3.615828 7.655110 7.302265 40 H 2.719540 4.448722 2.331608 7.124871 7.161186 41 H 2.712972 4.443113 2.339346 6.483319 6.210090 36 37 38 39 40 36 H 0.000000 37 O 8.375354 0.000000 38 C 8.928770 1.426884 0.000000 39 H 9.993350 2.014149 1.085513 0.000000 40 H 8.792902 2.084097 1.090896 1.778276 0.000000 41 H 8.679298 2.084690 1.091003 1.778259 1.784128 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4268875 0.1602951 0.1240265 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1932.7145002661 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1932.6223400030 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54140 LenP2D= 110066. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.66D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.002532 0.003304 -0.000134 Rot= 1.000000 -0.000284 0.000068 -0.000143 Ang= -0.04 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26267043. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 2957. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2939 502. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 2957. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2918 498. Error on total polarization charges = 0.01941 SCF Done: E(RB3LYP) = -1383.68857074 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.50064902D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.44557 -19.22689 -19.17200 -19.14318 -10.27227 Alpha occ. eigenvalues -- -10.25803 -10.25182 -10.24460 -10.22643 -10.22470 Alpha occ. eigenvalues -- -10.20352 -10.20063 -10.19581 -10.19502 -10.19290 Alpha occ. eigenvalues -- -10.19245 -10.18989 -10.18848 -10.18576 -10.18553 Alpha occ. eigenvalues -- -10.18506 -10.18276 -9.37904 -7.13634 -7.13405 Alpha occ. eigenvalues -- -7.13399 -1.11254 -1.08244 -1.05817 -0.88331 Alpha occ. eigenvalues -- -0.87688 -0.83812 -0.79777 -0.78532 -0.76941 Alpha occ. eigenvalues -- -0.76250 -0.74813 -0.74355 -0.71844 -0.68422 Alpha occ. eigenvalues -- -0.65012 -0.64296 -0.63154 -0.61063 -0.60312 Alpha occ. eigenvalues -- -0.57841 -0.56512 -0.55172 -0.53667 -0.52821 Alpha occ. eigenvalues -- -0.51724 -0.49649 -0.49210 -0.48744 -0.48004 Alpha occ. eigenvalues -- -0.47490 -0.46442 -0.46036 -0.45078 -0.44992 Alpha occ. eigenvalues -- -0.44126 -0.42909 -0.42481 -0.40749 -0.39920 Alpha occ. eigenvalues -- -0.39527 -0.39457 -0.37931 -0.37623 -0.37277 Alpha occ. eigenvalues -- -0.36774 -0.35934 -0.34977 -0.34402 -0.33911 Alpha occ. eigenvalues -- -0.33505 -0.29399 -0.28083 -0.27847 -0.27404 Alpha occ. eigenvalues -- -0.27086 -0.26718 -0.26404 -0.24222 Alpha virt. eigenvalues -- -0.04557 -0.03213 -0.02761 -0.02037 0.03237 Alpha virt. eigenvalues -- 0.04245 0.04569 0.04704 0.05535 0.05764 Alpha virt. eigenvalues -- 0.06708 0.07705 0.07876 0.08658 0.08984 Alpha virt. eigenvalues -- 0.09556 0.10139 0.10221 0.10784 0.11362 Alpha virt. eigenvalues -- 0.11682 0.11924 0.12143 0.12447 0.13225 Alpha virt. eigenvalues -- 0.13437 0.14086 0.14439 0.15133 0.15292 Alpha virt. eigenvalues -- 0.15771 0.16850 0.17206 0.17788 0.18234 Alpha virt. eigenvalues -- 0.18705 0.18994 0.19558 0.19681 0.20387 Alpha virt. eigenvalues -- 0.20756 0.21068 0.21833 0.22136 0.22554 Alpha virt. eigenvalues -- 0.22588 0.23135 0.23471 0.23975 0.24381 Alpha virt. eigenvalues -- 0.24740 0.25281 0.26143 0.26503 0.26809 Alpha virt. eigenvalues -- 0.27402 0.28180 0.28710 0.29195 0.29328 Alpha virt. eigenvalues -- 0.29742 0.30780 0.31159 0.31605 0.32022 Alpha virt. eigenvalues -- 0.32246 0.32785 0.33328 0.33885 0.33984 Alpha virt. eigenvalues -- 0.34401 0.34810 0.35589 0.35928 0.36299 Alpha virt. eigenvalues -- 0.36621 0.36688 0.37064 0.37884 0.38405 Alpha virt. eigenvalues -- 0.38757 0.39101 0.39248 0.39611 0.39815 Alpha virt. eigenvalues -- 0.39968 0.40744 0.40973 0.41450 0.41632 Alpha virt. eigenvalues -- 0.41893 0.42317 0.43042 0.43293 0.43511 Alpha virt. eigenvalues -- 0.43658 0.43927 0.44507 0.44766 0.45087 Alpha virt. eigenvalues -- 0.45546 0.45890 0.46184 0.46475 0.46779 Alpha virt. eigenvalues -- 0.47032 0.47272 0.48294 0.48643 0.49097 Alpha virt. eigenvalues -- 0.49279 0.49796 0.50226 0.50671 0.51291 Alpha virt. eigenvalues -- 0.51786 0.52531 0.52787 0.53502 0.54253 Alpha virt. eigenvalues -- 0.55310 0.56191 0.57183 0.58304 0.58863 Alpha virt. eigenvalues -- 0.59842 0.60086 0.60558 0.61211 0.61507 Alpha virt. eigenvalues -- 0.61829 0.62244 0.62905 0.63251 0.63684 Alpha virt. eigenvalues -- 0.64198 0.64469 0.64897 0.65932 0.66465 Alpha virt. eigenvalues -- 0.66707 0.66949 0.67289 0.68307 0.69277 Alpha virt. eigenvalues -- 0.69936 0.70327 0.70442 0.71125 0.71732 Alpha virt. eigenvalues -- 0.71913 0.72542 0.73321 0.73506 0.74162 Alpha virt. eigenvalues -- 0.74865 0.75705 0.75914 0.77035 0.78103 Alpha virt. eigenvalues -- 0.78363 0.78885 0.79953 0.80484 0.80879 Alpha virt. eigenvalues -- 0.81160 0.82005 0.82621 0.82852 0.83631 Alpha virt. eigenvalues -- 0.84053 0.85266 0.85475 0.86589 0.86915 Alpha virt. eigenvalues -- 0.87213 0.87334 0.87476 0.88569 0.89048 Alpha virt. eigenvalues -- 0.90387 0.90816 0.92077 0.92736 0.92937 Alpha virt. eigenvalues -- 0.93369 0.94458 0.94752 0.95333 0.95960 Alpha virt. eigenvalues -- 0.96570 0.96985 0.97232 0.98520 0.98839 Alpha virt. eigenvalues -- 0.99190 0.99343 1.00159 1.01260 1.01467 Alpha virt. eigenvalues -- 1.01724 1.02897 1.03751 1.03874 1.04423 Alpha virt. eigenvalues -- 1.05229 1.05688 1.05883 1.06777 1.06988 Alpha virt. eigenvalues -- 1.07375 1.07957 1.08528 1.09436 1.09862 Alpha virt. eigenvalues -- 1.10948 1.12334 1.12761 1.13073 1.14356 Alpha virt. eigenvalues -- 1.14829 1.15480 1.15667 1.16160 1.16668 Alpha virt. eigenvalues -- 1.17052 1.18513 1.19037 1.19204 1.20030 Alpha virt. eigenvalues -- 1.20186 1.21291 1.21743 1.22797 1.23487 Alpha virt. eigenvalues -- 1.23901 1.24290 1.25046 1.25518 1.26293 Alpha virt. eigenvalues -- 1.26684 1.27547 1.28446 1.28943 1.29439 Alpha virt. eigenvalues -- 1.30357 1.30753 1.31057 1.32105 1.32398 Alpha virt. eigenvalues -- 1.33277 1.33462 1.33566 1.34223 1.35053 Alpha virt. eigenvalues -- 1.35932 1.36998 1.37286 1.37643 1.38166 Alpha virt. eigenvalues -- 1.39146 1.39382 1.39467 1.39940 1.40502 Alpha virt. eigenvalues -- 1.40788 1.41532 1.41957 1.42325 1.42954 Alpha virt. eigenvalues -- 1.43226 1.43734 1.45043 1.46222 1.46245 Alpha virt. eigenvalues -- 1.46741 1.47955 1.48252 1.48780 1.49263 Alpha virt. eigenvalues -- 1.49911 1.51052 1.51579 1.51860 1.52514 Alpha virt. eigenvalues -- 1.52963 1.53718 1.54223 1.54352 1.55792 Alpha virt. eigenvalues -- 1.56234 1.56548 1.56932 1.58335 1.59627 Alpha virt. eigenvalues -- 1.59794 1.60440 1.61202 1.61697 1.63034 Alpha virt. eigenvalues -- 1.63079 1.63547 1.64402 1.65619 1.66395 Alpha virt. eigenvalues -- 1.67140 1.67533 1.68390 1.68690 1.69100 Alpha virt. eigenvalues -- 1.69637 1.71583 1.72347 1.73316 1.74479 Alpha virt. eigenvalues -- 1.74769 1.76151 1.77689 1.78074 1.79081 Alpha virt. eigenvalues -- 1.79663 1.80101 1.80657 1.81497 1.82823 Alpha virt. eigenvalues -- 1.84810 1.85672 1.86469 1.86565 1.87607 Alpha virt. eigenvalues -- 1.88478 1.89587 1.90156 1.90290 1.91629 Alpha virt. eigenvalues -- 1.92875 1.93290 1.93992 1.94800 1.96364 Alpha virt. eigenvalues -- 1.96881 1.98344 1.99085 1.99982 2.00688 Alpha virt. eigenvalues -- 2.01247 2.01645 2.02666 2.03308 2.03690 Alpha virt. eigenvalues -- 2.05017 2.06600 2.07328 2.08837 2.10518 Alpha virt. eigenvalues -- 2.11476 2.11943 2.12277 2.13977 2.14553 Alpha virt. eigenvalues -- 2.15020 2.15186 2.15787 2.16190 2.17253 Alpha virt. eigenvalues -- 2.17320 2.17645 2.19264 2.19586 2.20892 Alpha virt. eigenvalues -- 2.22185 2.22800 2.23642 2.23985 2.25293 Alpha virt. eigenvalues -- 2.25757 2.26237 2.27144 2.28113 2.29094 Alpha virt. eigenvalues -- 2.31069 2.32362 2.33538 2.33948 2.35171 Alpha virt. eigenvalues -- 2.35982 2.36659 2.37285 2.37627 2.39251 Alpha virt. eigenvalues -- 2.39783 2.40994 2.41298 2.41974 2.43785 Alpha virt. eigenvalues -- 2.45017 2.45305 2.47176 2.49320 2.50030 Alpha virt. eigenvalues -- 2.52095 2.53978 2.54823 2.55713 2.56057 Alpha virt. eigenvalues -- 2.56956 2.57794 2.59726 2.59898 2.62281 Alpha virt. eigenvalues -- 2.62340 2.63993 2.64711 2.65062 2.65923 Alpha virt. eigenvalues -- 2.67344 2.68566 2.69073 2.69547 2.70271 Alpha virt. eigenvalues -- 2.70768 2.71475 2.71818 2.72127 2.73174 Alpha virt. eigenvalues -- 2.74156 2.74853 2.75426 2.76456 2.77304 Alpha virt. eigenvalues -- 2.77498 2.77707 2.78038 2.78700 2.78919 Alpha virt. eigenvalues -- 2.79297 2.79747 2.80577 2.81330 2.82075 Alpha virt. eigenvalues -- 2.83165 2.83903 2.84387 2.85311 2.85838 Alpha virt. eigenvalues -- 2.86375 2.86923 2.86955 2.88269 2.89128 Alpha virt. eigenvalues -- 2.89249 2.89844 2.90797 2.91696 2.92529 Alpha virt. eigenvalues -- 2.93474 2.94116 2.94768 2.95338 2.95884 Alpha virt. eigenvalues -- 2.96152 2.97116 2.97688 2.99087 2.99292 Alpha virt. eigenvalues -- 3.00206 3.00628 3.01042 3.01485 3.02373 Alpha virt. eigenvalues -- 3.02699 3.03251 3.03309 3.03543 3.04337 Alpha virt. eigenvalues -- 3.04762 3.04874 3.06245 3.06596 3.06965 Alpha virt. eigenvalues -- 3.07286 3.08352 3.08406 3.08945 3.10465 Alpha virt. eigenvalues -- 3.10767 3.11449 3.12172 3.12295 3.12891 Alpha virt. eigenvalues -- 3.13770 3.13944 3.14622 3.15024 3.15690 Alpha virt. eigenvalues -- 3.16374 3.16657 3.17561 3.18623 3.18664 Alpha virt. eigenvalues -- 3.19307 3.19508 3.20287 3.20540 3.21493 Alpha virt. eigenvalues -- 3.21763 3.22306 3.22938 3.23748 3.25291 Alpha virt. eigenvalues -- 3.25581 3.25815 3.26706 3.27200 3.27995 Alpha virt. eigenvalues -- 3.28394 3.28966 3.29321 3.29693 3.29938 Alpha virt. eigenvalues -- 3.30638 3.31176 3.31481 3.31970 3.32582 Alpha virt. eigenvalues -- 3.33387 3.34098 3.35027 3.35244 3.36534 Alpha virt. eigenvalues -- 3.36892 3.37431 3.38209 3.38735 3.39344 Alpha virt. eigenvalues -- 3.39688 3.40466 3.40618 3.41899 3.42599 Alpha virt. eigenvalues -- 3.43371 3.43728 3.44607 3.45295 3.45537 Alpha virt. eigenvalues -- 3.46998 3.47165 3.47561 3.48198 3.48520 Alpha virt. eigenvalues -- 3.49167 3.50067 3.50772 3.51681 3.52301 Alpha virt. eigenvalues -- 3.52945 3.53598 3.54319 3.54505 3.54930 Alpha virt. eigenvalues -- 3.55532 3.56139 3.57482 3.58311 3.58752 Alpha virt. eigenvalues -- 3.59188 3.59355 3.60131 3.61350 3.61780 Alpha virt. eigenvalues -- 3.61980 3.63278 3.64490 3.65592 3.65687 Alpha virt. eigenvalues -- 3.66360 3.66997 3.68115 3.68964 3.69282 Alpha virt. eigenvalues -- 3.69977 3.71071 3.72385 3.72675 3.73338 Alpha virt. eigenvalues -- 3.73910 3.75031 3.75644 3.76211 3.77137 Alpha virt. eigenvalues -- 3.77357 3.77799 3.78514 3.79377 3.79720 Alpha virt. eigenvalues -- 3.80499 3.80630 3.80715 3.82073 3.83024 Alpha virt. eigenvalues -- 3.83290 3.83939 3.84166 3.84832 3.85027 Alpha virt. eigenvalues -- 3.86212 3.86285 3.86801 3.88004 3.88333 Alpha virt. eigenvalues -- 3.89114 3.90344 3.91102 3.91309 3.92458 Alpha virt. eigenvalues -- 3.92832 3.93449 3.94839 3.95050 3.95684 Alpha virt. eigenvalues -- 3.96750 3.97616 3.98322 3.99165 3.99962 Alpha virt. eigenvalues -- 4.00800 4.01141 4.02132 4.02370 4.03526 Alpha virt. eigenvalues -- 4.03859 4.04763 4.05711 4.06203 4.07094 Alpha virt. eigenvalues -- 4.07726 4.08053 4.09351 4.10074 4.11233 Alpha virt. eigenvalues -- 4.11247 4.12333 4.13097 4.13193 4.14379 Alpha virt. eigenvalues -- 4.15177 4.15648 4.16236 4.16845 4.17532 Alpha virt. eigenvalues -- 4.18369 4.18960 4.19346 4.20631 4.20946 Alpha virt. eigenvalues -- 4.21878 4.22379 4.22969 4.23131 4.24228 Alpha virt. eigenvalues -- 4.24548 4.25004 4.25165 4.26059 4.26205 Alpha virt. eigenvalues -- 4.26563 4.27278 4.29038 4.29438 4.30088 Alpha virt. eigenvalues -- 4.30640 4.32115 4.32912 4.33321 4.33879 Alpha virt. eigenvalues -- 4.35353 4.35791 4.36043 4.37038 4.39335 Alpha virt. eigenvalues -- 4.39606 4.40378 4.41101 4.41818 4.42243 Alpha virt. eigenvalues -- 4.44838 4.45782 4.46353 4.47362 4.47640 Alpha virt. eigenvalues -- 4.49607 4.51277 4.51894 4.52802 4.53988 Alpha virt. eigenvalues -- 4.54288 4.54920 4.56320 4.56579 4.57098 Alpha virt. eigenvalues -- 4.58509 4.59040 4.59903 4.61055 4.62802 Alpha virt. eigenvalues -- 4.64123 4.65672 4.66299 4.66926 4.68061 Alpha virt. eigenvalues -- 4.69141 4.69548 4.71245 4.71504 4.72791 Alpha virt. eigenvalues -- 4.73231 4.73674 4.74223 4.74333 4.74993 Alpha virt. eigenvalues -- 4.75571 4.75735 4.76575 4.77817 4.78611 Alpha virt. eigenvalues -- 4.79503 4.80189 4.82312 4.83963 4.85397 Alpha virt. eigenvalues -- 4.86622 4.87351 4.88447 4.90930 4.91591 Alpha virt. eigenvalues -- 4.92656 4.93805 4.95288 4.96916 4.97464 Alpha virt. eigenvalues -- 4.97765 4.98601 4.99798 5.01363 5.01629 Alpha virt. eigenvalues -- 5.02501 5.03841 5.04315 5.05612 5.07177 Alpha virt. eigenvalues -- 5.09017 5.09992 5.11494 5.12090 5.14508 Alpha virt. eigenvalues -- 5.15008 5.15598 5.17299 5.18566 5.19391 Alpha virt. eigenvalues -- 5.19611 5.20503 5.22748 5.22974 5.23786 Alpha virt. eigenvalues -- 5.25960 5.26134 5.27718 5.29498 5.29862 Alpha virt. eigenvalues -- 5.31813 5.33273 5.33688 5.34451 5.35364 Alpha virt. eigenvalues -- 5.36456 5.38255 5.40838 5.41355 5.41990 Alpha virt. eigenvalues -- 5.42401 5.44424 5.45014 5.47367 5.48257 Alpha virt. eigenvalues -- 5.50441 5.52749 5.54130 5.54860 5.55490 Alpha virt. eigenvalues -- 5.57310 5.57487 5.58435 5.60872 5.63100 Alpha virt. eigenvalues -- 5.63512 5.66041 5.67850 5.70147 5.70890 Alpha virt. eigenvalues -- 5.71432 5.72401 5.73719 5.76664 5.79784 Alpha virt. eigenvalues -- 5.79985 5.84149 5.85902 5.87130 5.88462 Alpha virt. eigenvalues -- 5.91843 5.92520 5.95371 5.99786 6.00420 Alpha virt. eigenvalues -- 6.05668 6.07258 6.09347 6.12607 6.16664 Alpha virt. eigenvalues -- 6.26250 6.28388 6.29295 6.36664 6.37811 Alpha virt. eigenvalues -- 6.44240 6.49517 6.69852 6.74260 6.78829 Alpha virt. eigenvalues -- 6.81682 6.88322 6.89117 6.92925 6.93495 Alpha virt. eigenvalues -- 7.01405 7.04028 7.08646 7.30211 7.36129 Alpha virt. eigenvalues -- 7.39453 7.41216 7.42999 7.49189 7.59086 Alpha virt. eigenvalues -- 8.11069 8.12705 8.15602 8.21294 8.27779 Alpha virt. eigenvalues -- 10.76555 10.81063 11.11318 22.57761 22.70590 Alpha virt. eigenvalues -- 22.96973 23.02566 23.11811 23.12686 23.19001 Alpha virt. eigenvalues -- 23.19743 23.21009 23.22486 23.26234 23.28485 Alpha virt. eigenvalues -- 23.29954 23.40728 23.49411 23.57668 24.00505 Alpha virt. eigenvalues -- 24.03855 25.10030 44.33287 44.43873 44.53341 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372317 0.125380 0.062658 -0.160139 0.071909 0.367525 2 C 0.125380 5.801121 0.107408 0.123079 -0.169142 0.072351 3 C 0.062658 0.107408 5.387927 0.256094 0.100438 -0.140157 4 C -0.160139 0.123079 0.256094 5.235510 0.324722 0.056595 5 C 0.071909 -0.169142 0.100438 0.324722 5.061732 0.393880 6 C 0.367525 0.072351 -0.140157 0.056595 0.393880 5.020419 7 C -0.108520 0.215515 -0.067005 -0.001532 -0.005253 0.007983 8 O 0.033351 -0.112323 -0.003234 -0.000503 0.000474 -0.000557 9 C -0.001530 0.001229 0.000359 -0.000194 0.000047 -0.000108 10 C 0.000186 0.007087 0.005851 0.000704 -0.000083 0.000029 11 C 0.061965 0.098905 -0.104744 -0.003017 0.001509 -0.002228 12 C -0.023250 -0.055758 -0.003452 -0.000995 -0.000504 0.001475 13 O 0.004915 -0.088337 0.279843 -0.057318 0.009002 -0.001443 14 H 0.442979 -0.056396 0.007971 -0.003237 0.010526 -0.034743 15 H -0.005486 0.021286 -0.066024 0.420132 -0.042831 0.013023 16 H 0.005615 -0.000373 0.004884 -0.027443 0.417234 -0.029614 17 H -0.000224 -0.000744 -0.000139 0.000009 -0.000002 0.000006 18 H 0.000532 -0.001956 0.000618 -0.000084 0.000014 -0.000020 19 H -0.000673 0.001612 -0.000010 0.000010 -0.000005 0.000001 20 H -0.001466 -0.002158 0.003875 0.000168 -0.000022 0.000061 21 H -0.040511 0.012079 -0.002346 0.009195 -0.035393 0.426238 22 H 0.000053 -0.002633 0.000211 -0.000008 -0.000001 0.000010 23 H -0.004868 -0.015137 0.012874 0.007769 -0.001313 0.000764 24 C 0.000471 -0.001245 0.010340 -0.002135 0.000443 -0.000185 25 C -0.000158 0.001322 -0.002734 0.000620 -0.000090 0.000044 26 C -0.000174 -0.005287 0.008455 0.000211 -0.000001 -0.000004 27 C 0.000005 -0.000241 -0.000316 0.000051 0.000016 -0.000003 28 H -0.000048 0.000182 -0.000365 0.000456 -0.000043 0.000017 29 C 0.000002 0.000038 -0.000198 0.000002 0.000001 -0.000000 30 H -0.000017 -0.000190 0.000226 0.000014 -0.000000 0.000000 31 C -0.000001 -0.000009 0.000196 -0.000002 -0.000001 0.000000 32 H 0.000000 -0.000000 -0.000003 -0.000001 0.000000 -0.000000 33 H 0.000000 0.000002 -0.000006 0.000000 0.000000 -0.000000 34 H 0.000175 -0.002288 -0.004292 -0.002568 0.001471 -0.000339 35 Cl -0.000714 0.005169 0.008402 -0.023876 -0.006322 0.000646 36 H -0.004984 -0.061408 0.009467 0.000019 0.000029 0.000202 37 O -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 40 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.108520 0.033351 -0.001530 0.000186 0.061965 -0.023250 2 C 0.215515 -0.112323 0.001229 0.007087 0.098905 -0.055758 3 C -0.067005 -0.003234 0.000359 0.005851 -0.104744 -0.003452 4 C -0.001532 -0.000503 -0.000194 0.000704 -0.003017 -0.000995 5 C -0.005253 0.000474 0.000047 -0.000083 0.001509 -0.000504 6 C 0.007983 -0.000557 -0.000108 0.000029 -0.002228 0.001475 7 C 4.983617 0.322570 -0.034168 -0.068208 0.077314 0.060602 8 O 0.322570 8.044136 0.286784 -0.057002 -0.090106 0.017115 9 C -0.034168 0.286784 4.713882 0.295686 -0.074258 0.009079 10 C -0.068208 -0.057002 0.295686 4.989659 0.313411 -0.007834 11 C 0.077314 -0.090106 -0.074258 0.313411 5.484752 0.074475 12 C 0.060602 0.017115 0.009079 -0.007834 0.074475 5.150044 13 O 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0.000000 0.000004 0.000522 10 C -0.000039 -0.000003 -0.000003 -0.000014 -0.000004 0.007844 11 C -0.000428 0.000016 0.000071 -0.002078 -0.001065 -0.101232 12 C -0.008857 -0.000269 -0.000263 -0.010216 0.006795 0.013466 13 O 0.000342 -0.000004 -0.000008 0.240625 -0.099394 0.001054 14 H -0.000000 -0.000000 0.000000 0.000019 -0.000004 0.000965 15 H 0.000008 -0.000001 0.000000 -0.001779 0.039694 0.000059 16 H -0.000000 0.000000 -0.000000 -0.000025 -0.000125 -0.000000 17 H -0.000077 0.000001 0.000014 0.000004 -0.000001 -0.000038 18 H 0.000026 -0.000003 -0.000000 -0.000009 0.000005 0.000491 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.001574 20 H 0.000124 0.000000 -0.000013 -0.000034 0.000082 -0.007114 21 H 0.000000 -0.000000 -0.000000 -0.000003 0.000003 0.000005 22 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.009447 23 H 0.000567 -0.000056 0.000001 0.000361 -0.000790 0.000395 24 C -0.166766 0.015718 0.010193 0.001038 -0.000929 0.000108 25 C 0.071817 -0.040200 -0.000462 0.001323 -0.026404 0.000043 26 C 0.224621 -0.008567 -0.038368 0.005064 0.011256 0.000068 27 C 0.265269 0.442461 0.005728 0.000131 0.019725 -0.000001 28 H 0.015208 -0.007361 0.000014 0.000037 0.000870 -0.000002 29 C 0.055926 0.023758 0.448511 -0.000567 -0.000176 0.000011 30 H 0.001246 0.000058 -0.002316 0.000256 0.000135 0.000016 31 C 5.097451 -0.082337 -0.049564 0.000219 -0.003844 0.000000 32 H -0.082337 0.508974 0.000048 0.000014 0.000140 0.000000 33 H -0.049564 0.000048 0.489253 -0.000006 -0.000007 0.000000 34 H 0.000219 0.000014 -0.000006 0.325909 0.191837 0.000118 35 Cl -0.003844 0.000140 -0.000007 0.191837 17.538253 -0.000014 36 H 0.000000 0.000000 0.000000 0.000118 -0.000014 0.620546 37 O 0.391498 0.011991 -0.010341 -0.000000 -0.000026 -0.000000 38 C -0.064534 -0.000476 0.003736 0.000000 -0.000025 0.000000 39 H 0.004060 -0.000261 -0.000697 -0.000000 -0.000000 0.000000 40 H -0.010517 0.000222 0.003084 0.000000 0.000000 0.000000 41 H -0.007682 0.000152 0.001602 -0.000000 0.000005 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 0.000000 4 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 0.000000 -0.000000 0.000000 10 C 0.000001 -0.000000 0.000000 -0.000001 0.000000 11 C -0.000002 0.000001 -0.000000 0.000002 -0.000002 12 C 0.000023 0.000014 -0.000000 -0.000007 0.000008 13 O -0.000000 0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000001 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000000 0.000000 0.000001 -0.000001 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.002858 0.001055 -0.000094 0.000364 0.000281 25 C 0.002151 -0.000708 0.000163 -0.000457 -0.000313 26 C 0.017758 -0.005986 0.000592 -0.002592 -0.002629 27 C -0.055524 0.001124 -0.001331 0.003486 0.002184 28 H -0.000147 0.000028 0.000000 -0.000002 -0.000003 29 C -0.099357 -0.010251 -0.001422 0.007640 0.007037 30 H -0.000057 -0.000104 0.000002 -0.000025 -0.000013 31 C 0.391498 -0.064534 0.004060 -0.010517 -0.007682 32 H 0.011991 -0.000476 -0.000261 0.000222 0.000152 33 H -0.010341 0.003736 -0.000697 0.003084 0.001602 34 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000026 -0.000025 -0.000000 0.000000 0.000005 36 H -0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.904751 0.247345 -0.028988 -0.043456 -0.043148 38 C 0.247345 4.748930 0.405246 0.408418 0.409632 39 H -0.028988 0.405246 0.534657 -0.021218 -0.020683 40 H -0.043456 0.408418 -0.021218 0.576489 -0.041294 41 H -0.043148 0.409632 -0.020683 -0.041294 0.574008 Mulliken charges: 1 1 C -0.197275 2 C -0.018139 3 C 0.126928 4 C -0.152310 5 C -0.132439 6 C -0.151866 7 C 0.149524 8 O -0.354645 9 C 0.014154 10 C -0.203688 11 C 0.064448 12 C 0.135314 13 O -0.172064 14 H 0.148334 15 H 0.127803 16 H 0.156506 17 H 0.095396 18 H 0.087905 19 H 0.101467 20 H 0.086908 21 H 0.153140 22 H 0.083105 23 H 0.155421 24 C -0.065516 25 C -0.104153 26 C -0.177596 27 C -0.204477 28 H 0.136011 29 C -0.203400 30 H 0.145072 31 C 0.266101 32 H 0.135990 33 H 0.139799 34 H 0.255549 35 Cl -0.660384 36 H 0.097449 37 O -0.291613 38 C -0.143447 39 H 0.129972 40 H 0.119860 41 H 0.120857 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048941 2 C -0.018139 3 C 0.126928 4 C -0.024507 5 C 0.024067 6 C 0.001274 7 C 0.246972 8 O -0.354645 9 C 0.198726 10 C -0.020387 11 C 0.151355 12 C 0.290735 13 O 0.083485 24 C -0.065516 25 C 0.031858 26 C -0.032525 27 C -0.068488 29 C -0.063600 31 C 0.266101 35 Cl -0.660384 37 O -0.291613 38 C 0.227243 Electronic spatial extent (au): = 8556.1390 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4975 Y= 10.0270 Z= 0.5057 Tot= 10.0520 Quadrupole moment (field-independent basis, Debye-Ang): XX= -112.8913 YY= -157.5848 ZZ= -134.2871 XY= -16.5203 XZ= 8.6049 YZ= -11.0102 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 22.0298 YY= -22.6637 ZZ= 0.6339 XY= -16.5203 XZ= 8.6049 YZ= -11.0102 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -146.2775 YYY= 289.4065 ZZZ= 11.1964 XYY= 46.5308 XXY= 46.2410 XXZ= -27.9899 XZZ= -19.0256 YZZ= 64.8645 YYZ= 31.0797 XYZ= 5.1852 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6649.7871 YYYY= -3270.0125 ZZZZ= -512.7957 XXXY= -232.6686 XXXZ= 374.5714 YYYX= -100.9223 YYYZ= -91.3777 ZZZX= -18.7511 ZZZY= -25.8364 XXYY= -1793.7145 XXZZ= -1416.7580 YYZZ= -604.9734 XXYZ= -61.1141 YYXZ= 15.6613 ZZXY= 38.6538 N-N= 1.932622340003D+03 E-N=-7.110428350832D+03 KE= 1.378277653909D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 430.863 6.584 348.484 20.761 -35.081 289.380 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54140 LenP2D= 110066. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000272595 0.000121058 -0.000318942 2 6 0.000174117 0.000495444 0.000172578 3 6 -0.000633579 0.001022289 0.000959634 4 6 -0.000738228 0.000766349 0.000349387 5 6 -0.000611414 0.000266694 -0.000341810 6 6 -0.000164225 -0.000033327 -0.000327671 7 6 0.000446355 0.000361471 -0.000228876 8 8 0.000127023 0.000546340 -0.000069990 9 6 -0.000436943 0.000007386 0.000203685 10 6 -0.000161068 -0.000720494 -0.000104170 11 6 0.000419973 -0.000499381 -0.000292311 12 6 0.000958439 -0.001030350 -0.000123049 13 8 0.000296321 0.001214557 0.002116941 14 1 0.000573312 -0.000050543 -0.000526884 15 1 -0.000972566 0.000933746 0.000519649 16 1 -0.000839270 0.000098643 -0.000684516 17 1 -0.000329555 -0.000939453 -0.000046753 18 1 -0.000203201 -0.000929040 -0.000133979 19 1 -0.000732930 0.000037227 0.000344963 20 1 0.000421105 -0.000670347 -0.000312381 21 1 -0.000224616 -0.000423283 -0.000303084 22 1 -0.000589966 0.000155974 0.000292924 23 1 -0.000077032 0.000916548 0.000152557 24 6 0.000735862 -0.001115954 -0.000667066 25 6 0.000312800 -0.000441031 -0.000364542 26 6 0.000402353 -0.000890177 -0.000419971 27 6 0.000323315 0.000076224 -0.000072233 28 1 0.000274611 -0.000286836 -0.000267126 29 6 0.000396392 -0.000173936 -0.000032775 30 1 0.000460625 -0.000914010 -0.000400860 31 6 0.000126508 0.000013006 0.000005611 32 1 0.000317630 0.000498617 0.000186797 33 1 0.000378004 0.000281207 0.000248117 34 1 -0.003847934 -0.002266093 0.001506434 35 17 0.001806880 0.002911354 -0.000953074 36 1 0.000955476 0.000273424 -0.000189965 37 8 0.000072115 0.000181871 0.000156412 38 6 0.000086752 0.000052003 0.000048859 39 1 0.000029679 0.000085913 -0.000091112 40 1 0.000043841 0.000046165 -0.000062542 41 1 0.000150442 0.000020743 0.000071137 ------------------------------------------------------------------- Cartesian Forces: Max 0.003847934 RMS 0.000732006 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 40 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 0.69917 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.292847 -0.413403 0.162529 2 6 0 2.980056 -0.267687 -0.273002 3 6 0 2.171549 -1.393845 -0.310292 4 6 0 2.642065 -2.660584 0.003433 5 6 0 3.968593 -2.785908 0.407677 6 6 0 4.784560 -1.664335 0.510149 7 6 0 2.422058 1.045388 -0.735771 8 8 0 3.127848 2.117912 -0.123765 9 6 0 2.210550 3.199227 0.033005 10 6 0 0.902558 2.530952 0.444199 11 6 0 0.905976 1.263976 -0.432639 12 6 0 0.257855 0.053649 0.198890 13 8 0 0.812739 -1.161612 -0.618609 14 1 0 4.915720 0.465100 0.236047 15 1 0 1.993885 -3.521640 -0.052972 16 1 0 4.355980 -3.761329 0.668742 17 1 0 0.034695 3.161819 0.266926 18 1 0 0.935766 2.277795 1.504240 19 1 0 2.622763 3.874852 0.778320 20 1 0 0.405289 1.479827 -1.372733 21 1 0 5.803157 -1.761962 0.859416 22 1 0 2.099532 3.738178 -0.914681 23 1 0 0.665118 -0.143254 1.187763 24 6 0 -1.230083 -0.004883 0.235400 25 6 0 -1.850239 -0.673514 1.298960 26 6 0 -2.042619 0.556979 -0.748014 27 6 0 -3.221664 -0.807103 1.360555 28 1 0 -1.242431 -1.105371 2.082562 29 6 0 -3.426000 0.430448 -0.702987 30 1 0 -1.610951 1.106338 -1.571967 31 6 0 -4.022776 -0.268225 0.348182 32 1 0 -3.696000 -1.338995 2.173412 33 1 0 -4.023839 0.868491 -1.486822 34 1 0 0.166202 -2.116477 -0.599597 35 17 0 -0.695372 -3.490351 -0.611301 36 1 0 2.551234 1.103283 -1.822545 37 8 0 -5.354149 -0.471124 0.474303 38 6 0 -6.225686 0.042925 -0.531549 39 1 0 -7.227945 -0.246060 -0.230646 40 1 0 -6.160540 1.130439 -0.587882 41 1 0 -5.998299 -0.389920 -1.506937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390806 0.000000 3 C 2.384267 1.386833 0.000000 4 C 2.792887 2.432409 1.387240 0.000000 5 C 2.407076 2.789617 2.383838 1.392407 0.000000 6 C 1.388327 2.412506 2.752110 2.416518 1.390765 7 C 2.536704 1.499895 2.488704 3.785374 4.286966 8 O 2.801204 2.394828 3.644413 4.804810 5.003672 9 C 4.171791 3.564446 4.606049 5.875753 6.249235 10 C 4.499180 3.558476 4.193284 5.492923 6.137663 11 C 3.826058 2.583270 2.946296 4.313507 5.146583 12 C 4.062096 2.781424 2.452903 3.617972 4.677206 13 O 3.644330 2.369769 1.412571 2.445463 3.694728 14 H 1.079418 2.131408 3.359261 3.872146 3.390510 15 H 3.872054 3.407221 2.150648 1.079229 2.157075 16 H 3.386568 3.871121 3.366782 2.142843 1.081512 17 H 5.561023 4.552822 5.064920 6.384998 7.132379 18 H 4.506964 3.717147 4.277923 5.436126 6.003463 19 H 4.643007 4.288773 5.398875 6.581243 6.805466 20 H 4.588513 3.300400 3.536446 4.903061 5.836394 21 H 2.141331 3.388971 3.833054 3.395988 2.148990 22 H 4.817327 4.151389 5.167992 6.487021 6.914168 23 H 3.779485 2.740120 2.465255 3.412903 4.301756 24 C 5.538497 4.248860 3.714579 4.701073 5.898306 25 C 6.252731 5.095833 4.391281 5.080122 6.254231 26 C 6.473706 5.112043 4.664390 5.732683 6.974611 27 C 7.619589 6.435900 5.676508 6.297657 7.518207 28 H 5.899547 4.907117 4.179023 4.672342 5.725751 29 C 7.812925 6.458315 5.900408 6.846526 8.139934 30 H 6.338211 4.965139 4.706384 5.895739 7.085188 31 C 8.318962 7.030328 6.330108 7.089593 8.378797 32 H 8.289876 7.190436 6.371807 6.828358 7.997335 33 H 8.575015 7.198528 6.699644 7.688271 8.990147 34 H 4.528852 3.382671 2.151119 2.605685 3.990102 35 Cl 5.911747 4.899875 3.564432 3.493550 4.825674 36 H 3.045336 2.112944 2.943929 4.184392 4.701978 37 O 9.652205 8.370114 7.622541 8.303908 9.606049 38 C 10.551281 9.214609 8.522138 9.286129 10.621101 39 H 11.528714 10.208112 9.469649 10.163750 11.498729 40 H 10.593388 9.252265 8.710499 9.602467 10.905424 41 H 10.425706 9.063575 8.317827 9.060520 10.428109 6 7 8 9 10 6 C 0.000000 7 C 3.804778 0.000000 8 O 4.177551 1.422322 0.000000 9 C 5.523354 2.296688 1.426624 0.000000 10 C 5.716180 2.430660 2.333474 1.525292 0.000000 11 C 4.950482 1.561465 2.400277 2.379902 1.540806 12 C 4.851743 2.557521 3.549951 3.706103 2.571546 13 O 4.159589 2.733950 4.044735 4.625515 3.843521 14 H 2.151006 2.738524 2.461247 3.851574 4.518466 15 H 3.399199 4.637596 5.752863 6.724908 6.170255 16 H 2.146209 5.368169 6.058205 7.311386 7.181179 17 H 6.775850 3.344276 3.287854 2.188713 1.087477 18 H 5.598376 2.957285 2.735176 2.153751 1.090356 19 H 5.952132 3.215373 2.038555 1.087145 2.208350 20 H 5.710430 2.159123 3.062581 2.862063 2.157171 21 H 1.081230 4.675219 4.814286 6.180872 6.528199 22 H 6.198924 2.717931 2.075631 1.095857 2.176396 23 H 4.443270 2.863510 3.591382 3.859276 2.785793 24 C 6.245414 3.922292 4.860743 4.705873 3.319972 25 C 6.754592 5.034608 5.881970 5.752458 4.310117 26 C 7.288867 4.491329 5.436905 5.067634 3.740590 27 C 8.096768 6.299039 7.146693 6.879100 5.384378 28 H 6.253763 5.098749 5.861466 5.886708 4.528582 29 C 8.559971 5.880391 6.792346 6.322857 4.946167 30 H 7.274228 4.119235 5.057351 4.643274 3.523093 31 C 8.918773 6.666064 7.553000 7.139811 5.665997 32 H 8.648248 7.181870 7.986998 7.750105 6.254071 33 H 9.380351 6.491915 7.386854 6.827138 5.546351 34 H 4.771289 3.886492 5.189202 5.730293 4.819785 35 Cl 5.884015 5.505160 6.804948 7.321883 6.318509 36 H 4.253106 1.095955 2.061022 2.819950 3.145553 37 O 10.208744 8.014579 8.888479 8.419672 6.939722 38 C 11.190415 8.708049 9.589602 9.025023 7.612768 39 H 12.118604 9.749130 10.622723 10.051104 8.618137 40 H 11.349522 8.584293 9.352255 8.645261 7.274200 41 H 11.043677 8.576550 9.564986 9.090577 7.743401 11 12 13 14 15 11 C 0.000000 12 C 1.511219 0.000000 13 O 2.434493 1.566224 0.000000 14 H 4.142872 4.676150 4.495673 0.000000 15 H 4.922379 3.982452 2.699034 4.951237 0.000000 16 H 6.194292 5.618669 4.579340 4.285234 2.481494 17 H 2.202347 3.116914 4.481248 5.576527 6.972044 18 H 2.186370 2.666520 4.043654 4.553483 6.097374 19 H 3.351187 4.531018 5.531145 4.144650 7.469581 20 H 1.086764 2.127374 2.777034 4.895082 5.411107 21 H 5.899838 5.872232 5.239203 2.477083 4.294121 22 H 2.789017 4.267033 5.074587 4.468571 7.311543 23 H 2.159632 1.087429 2.078899 4.398122 3.836474 24 C 2.572747 1.489536 2.498094 6.163747 4.779614 25 C 3.788011 2.486560 3.317644 6.942941 4.971602 26 C 3.048528 2.538139 3.335172 7.028179 5.780276 27 C 4.954021 3.767945 4.507679 8.312643 6.047207 28 H 4.068869 2.672528 3.394586 6.618068 4.568654 29 C 4.419714 3.811318 4.528651 8.394478 6.739189 30 H 2.767280 2.781461 3.453515 6.802759 6.059734 31 C 5.220145 4.295310 5.011490 8.969227 6.851703 32 H 5.894501 4.633698 5.306183 9.009432 6.488106 33 H 5.056756 4.673168 5.316729 9.112997 7.585656 34 H 3.464478 2.314180 1.153317 5.469987 2.369326 35 Cl 5.019946 3.758322 2.774433 6.917220 2.746782 36 H 2.159754 3.232262 3.098640 3.199355 4.983165 37 O 6.559137 5.643210 6.300931 10.315206 7.973535 38 C 7.236114 6.524566 7.141283 11.175794 8.971985 39 H 8.275366 7.504101 8.101935 12.173419 9.787908 40 H 7.069482 6.555478 7.340373 11.126773 9.403330 41 H 7.180425 6.499697 6.911937 11.085344 8.706129 16 17 18 19 20 16 H 0.000000 17 H 8.170982 0.000000 18 H 6.990488 1.767590 0.000000 19 H 7.831175 2.732771 2.433826 0.000000 20 H 6.873521 2.378008 3.032348 3.909012 0.000000 21 H 2.475509 7.607222 6.358217 6.472647 6.680469 22 H 7.990080 2.447844 3.055855 1.777275 2.860144 23 H 5.194450 3.488393 2.456601 4.488340 3.042703 24 C 6.745574 3.410082 3.392856 5.494682 2.732196 25 C 6.960526 4.396345 4.063766 6.400504 4.106364 26 C 7.848379 3.482891 4.111525 5.924844 2.689643 27 C 8.162520 5.249022 5.178944 7.511127 5.084850 28 H 6.355722 4.810042 4.065073 6.437655 4.619231 29 C 8.944933 4.514148 5.225854 7.116581 4.028465 30 H 8.019926 3.211648 4.161866 5.577890 2.060197 31 C 9.083395 5.313649 5.692611 7.843041 5.062113 32 H 8.542020 6.148991 5.914577 8.310069 6.110767 33 H 9.813412 4.980631 5.960727 7.638481 4.472575 34 H 4.676372 5.350568 4.932341 6.620376 3.686232 35 Cl 5.218054 6.749493 6.356700 8.196785 5.147223 36 H 5.755698 3.864769 3.880298 3.801476 2.224679 37 O 10.254260 6.502377 6.941207 9.089062 6.355224 38 C 11.308612 7.039704 7.773383 9.731109 6.836820 39 H 12.138918 8.037857 8.719281 10.725501 7.908812 40 H 11.666434 6.575571 7.486719 9.302942 6.621795 41 H 11.104551 7.222081 8.016555 9.886020 6.672323 21 22 23 24 25 21 H 0.000000 22 H 6.864095 0.000000 23 H 5.396988 4.641480 0.000000 24 C 7.276207 5.139993 2.125541 0.000000 25 C 7.742893 6.321703 2.573045 1.401007 0.000000 26 C 8.337717 5.225440 3.401382 1.393918 2.396085 27 C 9.089020 7.358764 3.946849 2.424031 1.379291 28 H 7.181052 6.603950 2.316264 2.150171 1.081649 29 C 9.613797 6.443400 4.543271 2.427372 2.776607 30 H 8.313108 4.596335 3.789205 2.155562 3.386348 31 C 9.951963 7.424873 4.764122 2.807348 2.405858 32 H 9.598931 8.300735 4.628244 3.408297 2.148107 33 H 10.440018 6.786614 5.492117 3.396160 3.855242 34 H 5.833495 6.173657 2.708723 2.665645 3.122930 35 Cl 6.883401 7.755976 4.036164 3.626473 3.594076 36 H 5.096817 2.823283 3.764737 4.445394 5.681001 37 O 11.238329 8.672073 6.070263 4.157207 3.605330 38 C 12.242772 9.116521 7.104497 5.054360 4.796726 39 H 13.164187 10.165820 8.020155 6.020774 5.607328 40 H 12.393172 8.668097 7.166925 5.126028 5.039158 41 H 12.114309 9.108613 7.191896 5.091157 5.015962 26 27 28 29 30 26 C 0.000000 27 C 2.774334 0.000000 28 H 3.378738 2.127820 0.000000 29 C 1.389884 2.414848 3.858238 0.000000 30 H 1.080292 3.854262 4.287545 2.122817 0.000000 31 C 2.409071 1.398953 3.382189 1.396152 3.375395 32 H 3.855271 1.081037 2.466340 3.387846 4.935072 33 H 2.137313 3.399802 4.936888 1.078745 2.426077 34 H 3.471065 4.127262 3.193831 4.404705 3.806615 35 Cl 4.267863 4.179735 3.639272 4.778849 4.784424 36 H 4.749374 6.863530 5.875365 6.118288 4.169723 37 O 3.676585 2.333627 4.460380 2.432406 4.548311 38 C 4.220090 3.650583 5.743256 2.831574 4.848618 39 H 5.272584 4.347066 6.474235 3.890444 5.931167 40 H 4.160742 4.023366 6.026435 2.825057 4.654864 41 H 4.137630 4.013260 6.001221 2.817101 4.635929 31 32 33 34 35 31 C 0.000000 32 H 2.141213 0.000000 33 H 2.158556 4.286931 0.000000 34 H 4.675666 4.817744 5.220503 0.000000 35 Cl 4.730150 4.624579 5.553804 1.621720 0.000000 36 H 7.057669 7.807709 6.587824 4.189372 5.754045 37 O 1.352638 2.527771 2.722187 5.859584 5.656719 38 C 2.392396 3.952952 2.538156 6.747139 6.563138 39 H 3.257091 4.410061 3.617526 7.635967 7.303755 40 H 2.720756 4.449360 2.332852 7.111278 7.156838 41 H 2.712742 4.443680 2.341472 6.465705 6.207727 36 37 38 39 40 36 H 0.000000 37 O 8.381488 0.000000 38 C 8.934504 1.426731 0.000000 39 H 9.999361 2.014626 1.085623 0.000000 40 H 8.798872 2.084108 1.090919 1.778123 0.000000 41 H 8.684686 2.084906 1.091074 1.778101 1.783950 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4288948 0.1604268 0.1242651 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1934.7480691069 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1934.6557655749 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54157 LenP2D= 110124. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.65D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.002575 0.003879 -0.000221 Rot= 1.000000 -0.000340 0.000074 -0.000131 Ang= -0.04 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26302563. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 2926. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2926 2840. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 2959. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2940 709. Error on total polarization charges = 0.01939 SCF Done: E(RB3LYP) = -1383.68933025 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.50285132D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.45019 -19.22349 -19.17124 -19.14258 -10.26977 Alpha occ. eigenvalues -- -10.25688 -10.25078 -10.24368 -10.22611 -10.22416 Alpha occ. eigenvalues -- -10.20205 -10.19975 -10.19481 -10.19396 -10.19208 Alpha occ. eigenvalues -- -10.19144 -10.18934 -10.18800 -10.18509 -10.18503 Alpha occ. eigenvalues -- -10.18410 -10.18214 -9.38380 -7.14127 -7.13871 Alpha occ. eigenvalues -- -7.13865 -1.11113 -1.08149 -1.05747 -0.88261 Alpha occ. eigenvalues -- -0.87581 -0.83676 -0.79721 -0.78471 -0.76859 Alpha occ. eigenvalues -- -0.76208 -0.75411 -0.74293 -0.71744 -0.68324 Alpha occ. eigenvalues -- -0.64873 -0.64208 -0.63089 -0.60982 -0.60243 Alpha occ. eigenvalues -- -0.57717 -0.56399 -0.55116 -0.53559 -0.52732 Alpha occ. eigenvalues -- -0.51652 -0.49571 -0.49107 -0.48683 -0.47947 Alpha occ. eigenvalues -- -0.47411 -0.46367 -0.45966 -0.45032 -0.44918 Alpha occ. eigenvalues -- -0.44038 -0.42826 -0.42428 -0.40658 -0.39835 Alpha occ. eigenvalues -- -0.39414 -0.39341 -0.37875 -0.37536 -0.37239 Alpha occ. eigenvalues -- -0.36691 -0.35846 -0.34894 -0.34330 -0.33861 Alpha occ. eigenvalues -- -0.33407 -0.29855 -0.28263 -0.27878 -0.27677 Alpha occ. eigenvalues -- -0.27067 -0.26814 -0.26315 -0.24150 Alpha virt. eigenvalues -- -0.04197 -0.03167 -0.02691 -0.01965 0.03276 Alpha virt. eigenvalues -- 0.04502 0.04597 0.04817 0.05610 0.05818 Alpha virt. eigenvalues -- 0.06785 0.07727 0.08042 0.08681 0.09009 Alpha virt. eigenvalues -- 0.09594 0.10166 0.10267 0.10802 0.11378 Alpha virt. eigenvalues -- 0.11701 0.11966 0.12205 0.12472 0.13268 Alpha virt. eigenvalues -- 0.13500 0.14095 0.14505 0.15193 0.15415 Alpha virt. eigenvalues -- 0.15780 0.16925 0.17238 0.17762 0.18282 Alpha virt. eigenvalues -- 0.18736 0.19074 0.19575 0.19716 0.20423 Alpha virt. eigenvalues -- 0.20772 0.21069 0.21830 0.22115 0.22558 Alpha virt. eigenvalues -- 0.22636 0.23180 0.23474 0.23993 0.24399 Alpha virt. eigenvalues -- 0.24766 0.25294 0.26178 0.26503 0.26780 Alpha virt. eigenvalues -- 0.27410 0.28195 0.28742 0.29236 0.29322 Alpha virt. eigenvalues -- 0.29760 0.30815 0.31190 0.31621 0.31999 Alpha virt. eigenvalues -- 0.32244 0.32775 0.33363 0.33897 0.34016 Alpha virt. eigenvalues -- 0.34440 0.34828 0.35590 0.35952 0.36336 Alpha virt. eigenvalues -- 0.36670 0.36726 0.37045 0.37949 0.38388 Alpha virt. eigenvalues -- 0.38845 0.39145 0.39192 0.39624 0.39796 Alpha virt. eigenvalues -- 0.39986 0.40750 0.41007 0.41474 0.41657 Alpha virt. eigenvalues -- 0.41892 0.42347 0.43056 0.43302 0.43539 Alpha virt. eigenvalues -- 0.43646 0.43943 0.44519 0.44757 0.45119 Alpha virt. eigenvalues -- 0.45599 0.45878 0.46190 0.46466 0.46843 Alpha virt. eigenvalues -- 0.47103 0.47316 0.48344 0.48690 0.49098 Alpha virt. eigenvalues -- 0.49324 0.49817 0.50284 0.50756 0.51337 Alpha virt. eigenvalues -- 0.51861 0.52595 0.52887 0.53578 0.54292 Alpha virt. eigenvalues -- 0.55336 0.56294 0.57238 0.58381 0.58949 Alpha virt. eigenvalues -- 0.59990 0.60128 0.60691 0.61264 0.61543 Alpha virt. eigenvalues -- 0.61890 0.62306 0.62967 0.63308 0.63746 Alpha virt. eigenvalues -- 0.64291 0.64534 0.64979 0.65954 0.66530 Alpha virt. eigenvalues -- 0.66795 0.67070 0.67289 0.68418 0.69423 Alpha virt. eigenvalues -- 0.70143 0.70383 0.70527 0.71148 0.71786 Alpha virt. eigenvalues -- 0.71932 0.72649 0.73387 0.73650 0.74251 Alpha virt. eigenvalues -- 0.74923 0.75781 0.75983 0.77117 0.78203 Alpha virt. eigenvalues -- 0.78529 0.78927 0.79989 0.80578 0.80972 Alpha virt. eigenvalues -- 0.81218 0.82070 0.82672 0.82911 0.83697 Alpha virt. eigenvalues -- 0.84161 0.85316 0.85605 0.86653 0.86969 Alpha virt. eigenvalues -- 0.87287 0.87396 0.87566 0.88665 0.89120 Alpha virt. eigenvalues -- 0.90477 0.90898 0.92189 0.92835 0.92984 Alpha virt. eigenvalues -- 0.93477 0.94525 0.94896 0.95405 0.96123 Alpha virt. eigenvalues -- 0.96659 0.97021 0.97327 0.98604 0.98910 Alpha virt. eigenvalues -- 0.99291 0.99467 1.00241 1.01344 1.01552 Alpha virt. eigenvalues -- 1.01842 1.03038 1.03861 1.04007 1.04561 Alpha virt. eigenvalues -- 1.05324 1.05778 1.06038 1.06857 1.07104 Alpha virt. eigenvalues -- 1.07463 1.07960 1.08552 1.09658 1.09964 Alpha virt. eigenvalues -- 1.11034 1.12409 1.12859 1.13144 1.14397 Alpha virt. eigenvalues -- 1.15053 1.15588 1.15756 1.16288 1.16776 Alpha virt. eigenvalues -- 1.17139 1.18653 1.19057 1.19265 1.20126 Alpha virt. eigenvalues -- 1.20351 1.21354 1.21848 1.22861 1.23514 Alpha virt. eigenvalues -- 1.23991 1.24344 1.25128 1.25607 1.26344 Alpha virt. eigenvalues -- 1.26737 1.27693 1.28550 1.29017 1.29549 Alpha virt. eigenvalues -- 1.30414 1.30874 1.31131 1.32219 1.32475 Alpha virt. eigenvalues -- 1.33376 1.33494 1.33621 1.34275 1.35108 Alpha virt. eigenvalues -- 1.35979 1.37088 1.37341 1.37718 1.38150 Alpha virt. eigenvalues -- 1.39207 1.39473 1.39553 1.40048 1.40537 Alpha virt. eigenvalues -- 1.40828 1.41617 1.42036 1.42384 1.43023 Alpha virt. eigenvalues -- 1.43280 1.43793 1.45084 1.46257 1.46346 Alpha virt. eigenvalues -- 1.46816 1.47959 1.48315 1.48839 1.49371 Alpha virt. eigenvalues -- 1.50016 1.51131 1.51651 1.51921 1.52562 Alpha virt. eigenvalues -- 1.52973 1.53797 1.54345 1.54459 1.55847 Alpha virt. eigenvalues -- 1.56222 1.56602 1.56953 1.58429 1.59741 Alpha virt. eigenvalues -- 1.59892 1.60687 1.61614 1.61792 1.63119 Alpha virt. eigenvalues -- 1.63259 1.63607 1.64515 1.65738 1.66554 Alpha virt. eigenvalues -- 1.67236 1.67572 1.68534 1.68805 1.69162 Alpha virt. eigenvalues -- 1.69614 1.71662 1.72484 1.73423 1.74600 Alpha virt. eigenvalues -- 1.74946 1.76142 1.77744 1.78182 1.79168 Alpha virt. eigenvalues -- 1.79533 1.80015 1.80721 1.81586 1.82812 Alpha virt. eigenvalues -- 1.84791 1.85847 1.86496 1.86810 1.87582 Alpha virt. eigenvalues -- 1.88504 1.89657 1.90141 1.90432 1.91494 Alpha virt. eigenvalues -- 1.93084 1.93472 1.94087 1.94914 1.96526 Alpha virt. eigenvalues -- 1.96989 1.98598 1.99184 2.00112 2.00819 Alpha virt. eigenvalues -- 2.01471 2.01750 2.02864 2.03417 2.03783 Alpha virt. eigenvalues -- 2.05165 2.06667 2.07513 2.08918 2.10552 Alpha virt. eigenvalues -- 2.11567 2.12203 2.12388 2.13881 2.14521 Alpha virt. eigenvalues -- 2.15070 2.15171 2.15752 2.16089 2.17203 Alpha virt. eigenvalues -- 2.17342 2.17864 2.19349 2.19728 2.21173 Alpha virt. eigenvalues -- 2.22402 2.22822 2.23812 2.24252 2.25254 Alpha virt. eigenvalues -- 2.25834 2.26397 2.27178 2.28279 2.29094 Alpha virt. eigenvalues -- 2.31123 2.32735 2.33586 2.34185 2.35086 Alpha virt. eigenvalues -- 2.36141 2.36927 2.37515 2.38284 2.39348 Alpha virt. eigenvalues -- 2.39981 2.41302 2.41583 2.42116 2.43885 Alpha virt. eigenvalues -- 2.45225 2.45549 2.47402 2.49405 2.50141 Alpha virt. eigenvalues -- 2.52281 2.54529 2.55006 2.55800 2.56279 Alpha virt. eigenvalues -- 2.57061 2.58023 2.59923 2.60058 2.62466 Alpha virt. eigenvalues -- 2.62589 2.64215 2.64872 2.65150 2.66069 Alpha virt. eigenvalues -- 2.67463 2.68733 2.69139 2.69681 2.70544 Alpha virt. eigenvalues -- 2.70927 2.71522 2.71929 2.72269 2.73319 Alpha virt. eigenvalues -- 2.74526 2.75064 2.75574 2.76515 2.77387 Alpha virt. eigenvalues -- 2.77594 2.77973 2.78129 2.78923 2.79059 Alpha virt. eigenvalues -- 2.79355 2.79823 2.80664 2.81525 2.82172 Alpha virt. eigenvalues -- 2.83372 2.84105 2.84610 2.85549 2.85910 Alpha virt. eigenvalues -- 2.86503 2.87007 2.87118 2.88367 2.89231 Alpha virt. eigenvalues -- 2.89497 2.89997 2.90894 2.92080 2.92670 Alpha virt. eigenvalues -- 2.93611 2.94210 2.94892 2.95560 2.96240 Alpha virt. eigenvalues -- 2.96485 2.97603 2.97868 2.99205 2.99331 Alpha virt. eigenvalues -- 3.00517 3.00758 3.01163 3.01826 3.02537 Alpha virt. eigenvalues -- 3.02772 3.03383 3.03550 3.03791 3.04435 Alpha virt. eigenvalues -- 3.04909 3.05101 3.06321 3.06734 3.07018 Alpha virt. eigenvalues -- 3.07411 3.08536 3.08596 3.09099 3.10659 Alpha virt. eigenvalues -- 3.10895 3.11548 3.12382 3.12394 3.13019 Alpha virt. eigenvalues -- 3.13807 3.14234 3.14890 3.15264 3.15889 Alpha virt. eigenvalues -- 3.16435 3.16785 3.17644 3.18708 3.18797 Alpha virt. eigenvalues -- 3.19466 3.19777 3.20468 3.20828 3.21640 Alpha virt. eigenvalues -- 3.21897 3.22511 3.23126 3.23809 3.25473 Alpha virt. eigenvalues -- 3.25679 3.26118 3.26615 3.27315 3.28272 Alpha virt. eigenvalues -- 3.28642 3.29107 3.29441 3.29787 3.30036 Alpha virt. eigenvalues -- 3.30726 3.31318 3.31583 3.32058 3.32640 Alpha virt. eigenvalues -- 3.33466 3.34192 3.35054 3.35292 3.36632 Alpha virt. eigenvalues -- 3.37091 3.37556 3.38224 3.38843 3.39517 Alpha virt. eigenvalues -- 3.39825 3.40697 3.40801 3.42063 3.42808 Alpha virt. eigenvalues -- 3.43481 3.43857 3.44795 3.45342 3.45765 Alpha virt. eigenvalues -- 3.47148 3.47312 3.47691 3.48287 3.48550 Alpha virt. eigenvalues -- 3.49222 3.50177 3.50832 3.51702 3.52439 Alpha virt. eigenvalues -- 3.53039 3.53798 3.54483 3.54611 3.54935 Alpha virt. eigenvalues -- 3.55671 3.56282 3.57482 3.58353 3.58769 Alpha virt. eigenvalues -- 3.59193 3.59380 3.60246 3.61390 3.61971 Alpha virt. eigenvalues -- 3.62148 3.63520 3.64639 3.65666 3.65762 Alpha virt. eigenvalues -- 3.66410 3.67165 3.68157 3.69139 3.69343 Alpha virt. eigenvalues -- 3.70051 3.71278 3.72356 3.72750 3.73508 Alpha virt. eigenvalues -- 3.74058 3.75110 3.75717 3.76235 3.77214 Alpha virt. eigenvalues -- 3.77536 3.77976 3.78586 3.79561 3.79703 Alpha virt. eigenvalues -- 3.80607 3.80740 3.80792 3.82260 3.83123 Alpha virt. eigenvalues -- 3.83531 3.84045 3.84199 3.84936 3.85175 Alpha virt. eigenvalues -- 3.86292 3.86327 3.86889 3.88141 3.88438 Alpha virt. eigenvalues -- 3.89217 3.90637 3.91283 3.91325 3.92579 Alpha virt. eigenvalues -- 3.92926 3.93438 3.94913 3.95136 3.95720 Alpha virt. eigenvalues -- 3.96900 3.97764 3.98402 3.99265 4.00048 Alpha virt. eigenvalues -- 4.00850 4.01307 4.02257 4.02386 4.03708 Alpha virt. eigenvalues -- 4.03965 4.04614 4.05642 4.06291 4.07122 Alpha virt. eigenvalues -- 4.07813 4.08157 4.09570 4.10212 4.11232 Alpha virt. eigenvalues -- 4.11389 4.12494 4.13224 4.13268 4.14300 Alpha virt. eigenvalues -- 4.15337 4.15692 4.16336 4.16851 4.17454 Alpha virt. eigenvalues -- 4.18302 4.18879 4.19392 4.20736 4.20965 Alpha virt. eigenvalues -- 4.21964 4.22449 4.23192 4.23208 4.24310 Alpha virt. eigenvalues -- 4.24713 4.25093 4.25205 4.26144 4.26319 Alpha virt. eigenvalues -- 4.26659 4.27252 4.29037 4.29531 4.30157 Alpha virt. eigenvalues -- 4.30697 4.32115 4.33012 4.33505 4.33987 Alpha virt. eigenvalues -- 4.35490 4.35947 4.36172 4.37238 4.39472 Alpha virt. eigenvalues -- 4.39592 4.40447 4.41292 4.41902 4.42658 Alpha virt. eigenvalues -- 4.45211 4.46014 4.46500 4.47563 4.47644 Alpha virt. eigenvalues -- 4.49576 4.51312 4.51954 4.52899 4.53974 Alpha virt. eigenvalues -- 4.54448 4.55130 4.56385 4.56709 4.57072 Alpha virt. eigenvalues -- 4.58514 4.59180 4.59964 4.61370 4.62849 Alpha virt. eigenvalues -- 4.64229 4.65788 4.66378 4.67032 4.68127 Alpha virt. eigenvalues -- 4.69255 4.69699 4.71260 4.71612 4.72857 Alpha virt. eigenvalues -- 4.73314 4.73736 4.74286 4.74406 4.75134 Alpha virt. eigenvalues -- 4.75615 4.75902 4.76742 4.78025 4.78646 Alpha virt. eigenvalues -- 4.79643 4.80247 4.82365 4.84100 4.85730 Alpha virt. eigenvalues -- 4.86480 4.87551 4.89204 4.91042 4.91745 Alpha virt. eigenvalues -- 4.92752 4.93683 4.95501 4.97095 4.97564 Alpha virt. eigenvalues -- 4.97847 4.98645 4.99890 5.01409 5.01647 Alpha virt. eigenvalues -- 5.02504 5.03974 5.04307 5.05665 5.07000 Alpha virt. eigenvalues -- 5.08946 5.09999 5.11433 5.12154 5.14566 Alpha virt. eigenvalues -- 5.15158 5.15724 5.17341 5.18519 5.19352 Alpha virt. eigenvalues -- 5.19511 5.20470 5.22787 5.22961 5.24049 Alpha virt. eigenvalues -- 5.26005 5.26170 5.27706 5.29660 5.29901 Alpha virt. eigenvalues -- 5.31937 5.33284 5.33728 5.34565 5.35427 Alpha virt. eigenvalues -- 5.36505 5.38319 5.40916 5.41383 5.42014 Alpha virt. eigenvalues -- 5.42440 5.44534 5.45033 5.47656 5.48236 Alpha virt. eigenvalues -- 5.50571 5.52805 5.54165 5.54923 5.55585 Alpha virt. eigenvalues -- 5.57312 5.57505 5.58361 5.60988 5.63230 Alpha virt. eigenvalues -- 5.63628 5.66166 5.67950 5.70209 5.71561 Alpha virt. eigenvalues -- 5.71641 5.72435 5.73877 5.76792 5.80040 Alpha virt. eigenvalues -- 5.80113 5.84376 5.86142 5.87159 5.88585 Alpha virt. eigenvalues -- 5.91652 5.92895 5.96191 6.00117 6.00723 Alpha virt. eigenvalues -- 6.05647 6.07482 6.08733 6.09935 6.16526 Alpha virt. eigenvalues -- 6.26302 6.28554 6.29625 6.36619 6.37555 Alpha virt. eigenvalues -- 6.42857 6.49492 6.69902 6.74522 6.78777 Alpha virt. eigenvalues -- 6.81708 6.88244 6.89532 6.92967 6.93503 Alpha virt. eigenvalues -- 7.00770 7.04224 7.08195 7.30240 7.36099 Alpha virt. eigenvalues -- 7.38517 7.40099 7.42965 7.49169 7.61392 Alpha virt. eigenvalues -- 8.10754 8.12466 8.15361 8.21208 8.30990 Alpha virt. eigenvalues -- 10.76318 10.80858 11.13532 22.58029 22.70591 Alpha virt. eigenvalues -- 22.97328 23.02567 23.12167 23.12668 23.19178 Alpha virt. eigenvalues -- 23.19939 23.21111 23.22617 23.26436 23.28609 Alpha virt. eigenvalues -- 23.30120 23.40882 23.49558 23.57669 24.00685 Alpha virt. eigenvalues -- 24.03822 25.14295 44.33301 44.43865 44.56014 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.369314 0.134488 0.049996 -0.154058 0.067111 0.373245 2 C 0.134488 5.771722 0.144007 0.108895 -0.160143 0.063821 3 C 0.049996 0.144007 5.350212 0.272163 0.087605 -0.129896 4 C -0.154058 0.108895 0.272163 5.227875 0.333457 0.049302 5 C 0.067111 -0.160143 0.087605 0.333457 5.053689 0.400559 6 C 0.373245 0.063821 -0.129896 0.049302 0.400559 5.014698 7 C -0.108006 0.213500 -0.068195 -0.001281 -0.005428 0.007942 8 O 0.033232 -0.111697 -0.003584 -0.000515 0.000468 -0.000524 9 C -0.001552 0.001417 0.000311 -0.000195 0.000046 -0.000105 10 C 0.000148 0.007129 0.005839 0.000745 -0.000090 0.000038 11 C 0.062596 0.098343 -0.102938 -0.003542 0.001709 -0.002430 12 C -0.023864 -0.056105 -0.005761 -0.000785 -0.000653 0.001639 13 O 0.004819 -0.087963 0.279658 -0.057150 0.009035 -0.001412 14 H 0.442498 -0.055919 0.007451 -0.003023 0.010352 -0.034330 15 H -0.004930 0.019238 -0.062846 0.419450 -0.040266 0.012176 16 H 0.005422 -0.000174 0.004545 -0.027101 0.416735 -0.029236 17 H -0.000226 -0.000744 -0.000149 0.000009 -0.000003 0.000006 18 H 0.000530 -0.001962 0.000624 -0.000086 0.000014 -0.000020 19 H -0.000671 0.001612 -0.000009 0.000011 -0.000005 0.000001 20 H -0.001513 -0.002355 0.004128 0.000185 -0.000025 0.000065 21 H -0.040249 0.011895 -0.002146 0.009019 -0.035223 0.425980 22 H 0.000056 -0.002642 0.000198 -0.000009 -0.000001 0.000010 23 H -0.005005 -0.015608 0.013516 0.008146 -0.001405 0.000791 24 C 0.000434 -0.000720 0.010121 -0.002088 0.000401 -0.000163 25 C -0.000152 0.001304 -0.003030 0.000576 -0.000081 0.000043 26 C -0.000185 -0.005365 0.008611 0.000272 -0.000007 -0.000002 27 C 0.000004 -0.000214 -0.000302 0.000054 0.000014 -0.000003 28 H -0.000047 0.000156 -0.000375 0.000455 -0.000041 0.000016 29 C 0.000001 0.000033 -0.000178 0.000003 0.000001 -0.000000 30 H -0.000018 -0.000182 0.000217 0.000016 -0.000000 0.000000 31 C -0.000001 -0.000012 0.000189 -0.000002 -0.000001 0.000000 32 H 0.000000 -0.000000 -0.000003 -0.000001 0.000000 -0.000000 33 H 0.000000 0.000002 -0.000006 0.000000 0.000000 -0.000000 34 H 0.000115 -0.001955 -0.003453 -0.002518 0.001271 -0.000288 35 Cl -0.000702 0.005309 0.009877 -0.024896 -0.006274 0.000632 36 H -0.005009 -0.061130 0.009044 -0.000036 0.000037 0.000207 37 O -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 40 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.108006 0.033232 -0.001552 0.000148 0.062596 -0.023864 2 C 0.213500 -0.111697 0.001417 0.007129 0.098343 -0.056105 3 C -0.068195 -0.003584 0.000311 0.005839 -0.102938 -0.005761 4 C -0.001281 -0.000515 -0.000195 0.000745 -0.003542 -0.000785 5 C -0.005428 0.000468 0.000046 -0.000090 0.001709 -0.000653 6 C 0.007942 -0.000524 -0.000105 0.000038 -0.002430 0.001639 7 C 4.982011 0.322512 -0.034520 -0.068170 0.078669 0.061721 8 O 0.322512 8.045208 0.287127 -0.057402 -0.089455 0.016906 9 C -0.034520 0.287127 4.714039 0.295660 -0.074673 0.009127 10 C -0.068170 -0.057402 0.295660 4.991295 0.312339 -0.007278 11 C 0.078669 -0.089455 -0.074673 0.312339 5.486306 0.075455 12 C 0.061721 0.016906 0.009127 -0.007278 0.075455 5.136624 13 O 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-0.000000 0.000004 0.000578 10 C -0.000038 -0.000003 -0.000003 -0.000011 -0.000004 0.007844 11 C -0.000424 0.000016 0.000072 -0.001926 -0.001247 -0.100972 12 C -0.008712 -0.000262 -0.000266 -0.009613 0.008142 0.013531 13 O 0.000372 -0.000004 -0.000008 0.226486 -0.105817 0.000955 14 H -0.000000 -0.000000 0.000000 0.000018 -0.000004 0.000971 15 H 0.000008 -0.000001 0.000000 -0.001780 0.038336 0.000060 16 H -0.000000 0.000000 -0.000000 -0.000026 -0.000120 -0.000000 17 H -0.000078 0.000001 0.000014 0.000004 -0.000001 -0.000043 18 H 0.000026 -0.000003 -0.000000 -0.000009 0.000006 0.000500 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.001586 20 H 0.000132 0.000000 -0.000013 -0.000027 0.000096 -0.007159 21 H 0.000000 -0.000000 -0.000000 -0.000003 0.000004 0.000005 22 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.009484 23 H 0.000550 -0.000056 0.000002 0.000398 -0.000682 0.000377 24 C -0.168032 0.015912 0.010211 0.000591 -0.000702 0.000126 25 C 0.071088 -0.040554 -0.000459 0.001134 -0.026722 0.000042 26 C 0.225804 -0.008698 -0.038624 0.004927 0.011016 0.000057 27 C 0.266378 0.442682 0.005739 0.000154 0.018902 -0.000000 28 H 0.015393 -0.007413 0.000014 0.000059 0.000706 -0.000002 29 C 0.052012 0.024051 0.448889 -0.000540 -0.000127 0.000012 30 H 0.001263 0.000058 -0.002309 0.000241 0.000112 0.000015 31 C 5.102789 -0.082867 -0.049888 0.000214 -0.003588 0.000000 32 H -0.082867 0.509853 0.000050 0.000013 0.000117 0.000000 33 H -0.049888 0.000050 0.489835 -0.000005 -0.000007 0.000000 34 H 0.000214 0.000013 -0.000005 0.321792 0.207825 0.000114 35 Cl -0.003588 0.000117 -0.000007 0.207825 17.498706 -0.000016 36 H 0.000000 0.000000 0.000000 0.000114 -0.000016 0.621879 37 O 0.391242 0.012026 -0.010406 -0.000000 -0.000026 -0.000000 38 C -0.064663 -0.000478 0.003769 0.000000 -0.000024 0.000000 39 H 0.004080 -0.000262 -0.000702 -0.000000 -0.000000 0.000000 40 H -0.010654 0.000221 0.003132 0.000000 0.000000 0.000000 41 H -0.007592 0.000155 0.001614 -0.000000 0.000005 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 0.000000 4 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 0.000000 -0.000000 0.000000 10 C 0.000001 -0.000000 0.000000 -0.000001 0.000000 11 C -0.000002 0.000001 -0.000000 0.000002 -0.000002 12 C 0.000022 0.000012 -0.000000 -0.000008 0.000009 13 O -0.000000 0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000001 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 0.000000 0.000001 -0.000001 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.002887 0.001058 -0.000094 0.000371 0.000279 25 C 0.002123 -0.000750 0.000165 -0.000459 -0.000316 26 C 0.017849 -0.005958 0.000592 -0.002598 -0.002641 27 C -0.055473 0.001229 -0.001338 0.003470 0.002224 28 H -0.000148 0.000028 0.000000 -0.000002 -0.000003 29 C -0.099802 -0.010384 -0.001448 0.007747 0.007140 30 H -0.000056 -0.000104 0.000002 -0.000027 -0.000012 31 C 0.391242 -0.064663 0.004080 -0.010654 -0.007592 32 H 0.012026 -0.000478 -0.000262 0.000221 0.000155 33 H -0.010406 0.003769 -0.000702 0.003132 0.001614 34 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000026 -0.000024 -0.000000 0.000000 0.000005 36 H -0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.906644 0.247793 -0.029016 -0.043573 -0.043350 38 C 0.247793 4.748430 0.405254 0.408435 0.409494 39 H -0.029016 0.405254 0.535130 -0.021313 -0.020735 40 H -0.043573 0.408435 -0.021313 0.577358 -0.041523 41 H -0.043350 0.409494 -0.020735 -0.041523 0.574883 Mulliken charges: 1 1 C -0.197822 2 C -0.017979 3 C 0.124555 4 C -0.153349 5 C -0.132856 6 C -0.152767 7 C 0.149458 8 O -0.355559 9 C 0.014333 10 C -0.204487 11 C 0.066363 12 C 0.137424 13 O -0.178507 14 H 0.148143 15 H 0.128030 16 H 0.156120 17 H 0.094652 18 H 0.086742 19 H 0.101077 20 H 0.086043 21 H 0.152821 22 H 0.082479 23 H 0.149318 24 C -0.067283 25 C -0.105734 26 C -0.178378 27 C -0.204633 28 H 0.135770 29 C -0.204931 30 H 0.144595 31 C 0.265031 32 H 0.135450 33 H 0.139359 34 H 0.256677 35 Cl -0.629940 36 H 0.096409 37 O -0.292960 38 C -0.143142 39 H 0.129686 40 H 0.119418 41 H 0.120372 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049679 2 C -0.017979 3 C 0.124555 4 C -0.025319 5 C 0.023264 6 C 0.000054 7 C 0.245868 8 O -0.355559 9 C 0.197889 10 C -0.023093 11 C 0.152406 12 C 0.286741 13 O 0.078171 24 C -0.067283 25 C 0.030037 26 C -0.033784 27 C -0.069183 29 C -0.065572 31 C 0.265031 35 Cl -0.629940 37 O -0.292960 38 C 0.226333 Electronic spatial extent (au): = 8540.2577 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3702 Y= 9.4859 Z= 0.4357 Tot= 9.5031 Quadrupole moment (field-independent basis, Debye-Ang): XX= -113.9320 YY= -155.7362 ZZ= -134.3725 XY= -15.9166 XZ= 8.6583 YZ= -10.7190 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.7483 YY= -21.0559 ZZ= 0.3077 XY= -15.9166 XZ= 8.6583 YZ= -10.7190 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -145.6102 YYY= 278.1879 ZZZ= 11.1484 XYY= 43.1968 XXY= 45.5573 XXZ= -28.3109 XZZ= -19.2105 YZZ= 64.1009 YYZ= 29.9370 XYZ= 4.8404 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6675.1848 YYYY= -3215.6905 ZZZZ= -512.9538 XXXY= -229.4022 XXXZ= 373.2385 YYYX= -90.5833 YYYZ= -85.6589 ZZZX= -18.7437 ZZZY= -24.8558 XXYY= -1791.2227 XXZZ= -1417.6041 YYZZ= -601.0500 XXYZ= -59.7975 YYXZ= 16.7874 ZZXY= 39.3019 N-N= 1.934655765575D+03 E-N=-7.114583653951D+03 KE= 1.378303158661D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 427.397 6.842 347.842 20.886 -35.263 289.573 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54157 LenP2D= 110124. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000243162 0.000078457 -0.000276399 2 6 0.000171646 0.000349669 0.000182646 3 6 -0.000543503 0.000869397 0.000716673 4 6 -0.000545426 0.000636602 0.000384637 5 6 -0.000470833 0.000184845 -0.000214587 6 6 -0.000086516 -0.000078200 -0.000307518 7 6 0.000350638 0.000289388 -0.000116370 8 8 0.000047021 0.000526288 -0.000007386 9 6 -0.000418585 0.000091669 0.000203823 10 6 -0.000162855 -0.000483533 -0.000115797 11 6 0.000304052 -0.000217398 -0.000247180 12 6 0.000746682 -0.000618771 -0.000188490 13 8 0.001005507 0.002023175 0.001703550 14 1 0.000572775 -0.000111981 -0.000552906 15 1 -0.000853074 0.000873912 0.000589937 16 1 -0.000723676 0.000014841 -0.000585652 17 1 -0.000397767 -0.000807229 -0.000007023 18 1 -0.000187165 -0.000855659 -0.000178145 19 1 -0.000721599 0.000095094 0.000367402 20 1 0.000350243 -0.000551346 -0.000341464 21 1 -0.000111036 -0.000435471 -0.000372750 22 1 -0.000591814 0.000231123 0.000295825 23 1 -0.000043933 0.000986355 0.000335628 24 6 0.000470904 -0.000629341 -0.000366065 25 6 0.000301547 -0.000343230 -0.000274995 26 6 0.000378548 -0.000722260 -0.000347286 27 6 0.000276362 -0.000009052 -0.000074202 28 1 0.000284328 -0.000290658 -0.000224940 29 6 0.000340728 -0.000231259 -0.000102393 30 1 0.000455891 -0.000899823 -0.000437560 31 6 0.000212607 0.000004342 -0.000022170 32 1 0.000298272 0.000417512 0.000190513 33 1 0.000365658 0.000200635 0.000144321 34 1 -0.003662602 -0.003485711 0.001076243 35 17 0.000945327 0.002136335 -0.000923956 36 1 0.000805705 0.000279617 -0.000076730 37 8 0.000115846 0.000243927 0.000148046 38 6 0.000136052 0.000075150 0.000052395 39 1 0.000097461 0.000074427 -0.000041219 40 1 0.000053284 0.000073578 -0.000073288 41 1 0.000190138 0.000014582 0.000084832 ------------------------------------------------------------------- Cartesian Forces: Max 0.003662602 RMS 0.000695134 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 40 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09984 NET REACTION COORDINATE UP TO THIS POINT = 0.79901 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.295184 -0.412884 0.160595 2 6 0 2.981768 -0.264489 -0.271527 3 6 0 2.168620 -1.387633 -0.304511 4 6 0 2.638031 -2.655542 0.006401 5 6 0 3.965269 -2.784546 0.406168 6 6 0 4.784211 -1.665007 0.507838 7 6 0 2.424780 1.047823 -0.736316 8 8 0 3.128143 2.122024 -0.123616 9 6 0 2.207376 3.200330 0.034573 10 6 0 0.901181 2.527767 0.443350 11 6 0 0.908254 1.262910 -0.434324 12 6 0 0.264299 0.048234 0.196205 13 8 0 0.810851 -1.156178 -0.605942 14 1 0 4.920425 0.464219 0.231823 15 1 0 1.987686 -3.514991 -0.048244 16 1 0 4.350692 -3.761355 0.664554 17 1 0 0.031509 3.156206 0.267001 18 1 0 0.934335 2.271615 1.502810 19 1 0 2.617295 3.875850 0.781177 20 1 0 0.407893 1.476000 -1.375285 21 1 0 5.802701 -1.765369 0.856346 22 1 0 2.095095 3.740223 -0.912428 23 1 0 0.665098 -0.135317 1.190996 24 6 0 -1.226997 -0.009265 0.232810 25 6 0 -1.847674 -0.675598 1.296976 26 6 0 -2.039374 0.551779 -0.750385 27 6 0 -3.219619 -0.807143 1.359871 28 1 0 -1.240241 -1.107483 2.080935 29 6 0 -3.423558 0.428566 -0.703706 30 1 0 -1.607502 1.099527 -1.575335 31 6 0 -4.020959 -0.268165 0.347969 32 1 0 -3.693765 -1.336071 2.174795 33 1 0 -4.021102 0.869678 -1.486053 34 1 0 0.142644 -2.138895 -0.592890 35 17 0 -0.687948 -3.472413 -0.618568 36 1 0 2.557054 1.105432 -1.822877 37 8 0 -5.353328 -0.469170 0.475481 38 6 0 -6.224498 0.043542 -0.531092 39 1 0 -7.227039 -0.245486 -0.230845 40 1 0 -6.160073 1.131082 -0.588490 41 1 0 -5.996717 -0.389807 -1.506240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390616 0.000000 3 C 2.385107 1.386994 0.000000 4 C 2.792749 2.431570 1.387301 0.000000 5 C 2.407059 2.788769 2.384193 1.392126 0.000000 6 C 1.388357 2.411983 2.752846 2.416337 1.390817 7 C 2.537031 1.499476 2.486669 3.783123 4.285491 8 O 2.805088 2.395568 3.642953 4.804399 5.005585 9 C 4.174942 3.563474 4.600640 5.871754 6.248761 10 C 4.499626 3.554797 4.182829 5.484001 6.132755 11 C 3.825377 2.580486 2.937815 4.305884 5.141368 12 C 4.057331 2.775105 2.436980 3.602920 4.665395 13 O 3.644262 2.370616 1.409953 2.441648 3.691382 14 H 1.079495 2.131377 3.359977 3.872085 3.390751 15 H 3.871850 3.406437 2.150362 1.079160 2.156588 16 H 3.386638 3.870178 3.366761 2.142241 1.081421 17 H 5.561353 4.549197 5.053745 6.374816 7.126455 18 H 4.505927 3.711074 4.263797 5.423900 5.996161 19 H 4.646899 4.287590 5.392985 6.577217 6.805772 20 H 4.586702 3.297334 3.528046 4.894100 5.829301 21 H 2.141470 3.388570 3.833643 3.395578 2.148846 22 H 4.820795 4.151465 5.164289 6.484199 6.914395 23 H 3.783688 2.742739 2.462806 3.412809 4.304125 24 C 5.537383 4.246551 3.703894 4.689615 5.889980 25 C 6.252606 5.094381 4.382051 5.070238 6.247520 26 C 6.472024 5.109546 4.654819 5.721692 6.965947 27 C 7.620103 6.435303 5.669237 6.289716 7.512808 28 H 5.900093 4.906126 4.170032 4.662743 5.719678 29 C 7.812428 6.457190 5.893250 6.838044 8.133306 30 H 6.335814 4.962041 4.696814 5.884470 7.075885 31 C 8.319512 7.030076 6.323751 7.082258 8.373493 32 H 8.290511 7.189959 6.365310 6.821626 7.992929 33 H 8.574207 7.197332 6.693591 7.681058 8.984207 34 H 4.559654 3.417206 2.179939 2.617829 4.003429 35 Cl 5.899103 4.886515 3.550341 3.481380 4.814112 36 H 3.043114 2.112759 2.944774 4.183030 4.699323 37 O 9.653813 8.371005 7.617851 8.298318 9.602188 38 C 10.552273 9.215074 8.517278 9.279999 10.616397 39 H 11.530085 10.208905 9.465111 10.157965 11.494362 40 H 10.595157 9.253180 8.705843 9.596825 10.901561 41 H 10.426030 9.063852 8.313395 9.054309 10.422727 6 7 8 9 10 6 C 0.000000 7 C 3.804508 0.000000 8 O 4.181256 1.422683 0.000000 9 C 5.525899 2.296697 1.426737 0.000000 10 C 5.715018 2.429650 2.333546 1.524987 0.000000 11 C 4.948071 1.561190 2.400526 2.379324 1.539554 12 C 4.843750 2.556649 3.550281 3.706398 2.571922 13 O 4.157764 2.734847 4.043401 4.619492 3.831531 14 H 2.151358 2.739732 2.467171 3.858218 4.522974 15 H 3.398855 4.635058 5.751718 6.719424 6.159308 16 H 2.146433 5.366542 6.060527 7.311343 7.176428 17 H 6.774235 3.343601 3.288047 2.188691 1.087365 18 H 5.595400 2.955127 2.735038 2.153802 1.090489 19 H 5.955781 3.215211 2.038509 1.087096 2.208280 20 H 5.706508 2.158576 3.063295 2.863416 2.158004 21 H 1.081135 4.675572 4.819276 6.185454 6.528896 22 H 6.202016 2.718221 2.075567 1.095856 2.175687 23 H 4.446768 2.865456 3.590319 3.852594 2.776100 24 C 6.241133 3.923279 4.861757 4.704862 3.318133 25 C 6.751560 5.035705 5.882477 5.749775 4.306557 26 C 7.284132 4.491652 5.437071 5.066149 3.738502 27 C 8.094639 6.300329 7.146666 6.875212 5.379836 28 H 6.251358 5.100454 5.862810 5.884804 4.525750 29 C 8.556773 5.881123 6.791840 6.319427 4.942242 30 H 7.268855 4.118972 5.057600 4.643110 3.522563 31 C 8.916711 6.667462 7.552818 7.135884 5.661607 32 H 8.646561 7.182904 7.986209 7.744866 6.248253 33 H 9.377300 6.491782 7.384870 6.821890 5.540824 34 H 4.793779 3.922231 5.223874 5.758833 4.840135 35 Cl 5.871970 5.489580 6.790085 7.303082 6.297235 36 H 4.250623 1.096098 2.060847 2.821523 3.146544 37 O 10.207877 8.016775 8.888675 8.415692 6.935528 38 C 11.188842 8.709805 9.589474 9.021186 7.608956 39 H 12.117376 9.751192 10.622918 10.047501 8.614722 40 H 11.348894 8.586529 9.352488 8.642002 7.271639 41 H 11.041334 8.577947 9.564728 9.086822 7.739131 11 12 13 14 15 11 C 0.000000 12 C 1.512509 0.000000 13 O 2.427123 1.546858 0.000000 14 H 4.144777 4.674807 4.496236 0.000000 15 H 4.913509 3.965651 2.694432 4.951111 0.000000 16 H 6.188793 5.606330 4.575105 4.285712 2.480438 17 H 2.201161 3.117482 4.468340 5.581176 6.959229 18 H 2.184183 2.664505 4.026394 4.557521 6.082773 19 H 3.350480 4.530941 5.523463 4.152761 7.463837 20 H 1.086818 2.128078 2.771755 4.895859 5.400627 21 H 5.898468 5.865053 5.237172 2.477802 4.293460 22 H 2.788236 4.267513 5.071289 4.474819 7.307290 23 H 2.157738 1.088090 2.071808 4.403097 3.834990 24 C 2.573479 1.492853 2.484299 6.165630 4.764797 25 C 3.788186 2.489188 3.304513 6.945567 4.957999 26 C 3.048625 2.540964 3.325924 7.029310 5.766181 27 C 4.954149 3.771402 4.497881 8.315598 6.035831 28 H 4.069560 2.674234 3.380629 6.621425 4.555108 29 C 4.419648 3.815073 4.522299 8.396341 6.727766 30 H 2.767242 2.783381 3.446210 6.803181 6.045756 31 C 5.220470 4.299601 5.004488 8.972080 6.841248 32 H 5.894131 4.636527 5.296831 9.012239 6.478309 33 H 5.055622 4.676475 5.312858 9.114077 7.576157 34 H 3.490499 2.328306 1.188446 5.503049 2.365261 35 Cl 5.000509 3.737056 2.758895 6.904642 2.736074 36 H 2.161347 3.232814 3.105646 3.196634 4.982149 37 O 6.560125 5.648312 6.295916 10.318943 7.965036 38 C 7.236876 6.529431 7.137301 11.178923 8.963050 39 H 8.276451 7.509246 8.098007 12.176970 9.779272 40 H 7.071237 6.562077 7.336596 11.130815 9.394884 41 H 7.180466 6.503116 6.909475 11.087570 8.697311 16 17 18 19 20 16 H 0.000000 17 H 8.164927 0.000000 18 H 6.983616 1.767715 0.000000 19 H 7.832315 2.732865 2.434476 0.000000 20 H 6.865602 2.379466 3.032090 3.910378 0.000000 21 H 2.475696 7.607620 6.357369 6.478875 6.677620 22 H 7.990511 2.447554 3.055740 1.777466 2.861397 23 H 5.197009 3.476971 2.441934 4.479786 3.041101 24 C 6.736112 3.406643 3.389200 5.493032 2.732188 25 C 6.952812 4.390319 4.058080 6.396692 4.105842 26 C 7.838248 3.479464 4.108244 5.922811 2.689573 27 C 8.156007 5.241406 5.172477 7.505656 5.084552 28 H 6.348835 4.804866 4.059718 6.434559 4.619111 29 C 8.936808 4.507747 5.220802 7.112000 4.028419 30 H 8.009080 3.210995 4.160493 5.577636 2.059993 31 C 9.076736 5.306163 5.686746 7.837534 5.062257 32 H 8.536751 6.139861 5.906460 8.302756 6.110189 33 H 9.806045 4.972431 5.954417 7.631888 4.471677 34 H 4.682009 5.365618 4.946851 6.647489 3.708095 35 Cl 5.207474 6.726102 6.334501 8.178073 5.124479 36 H 5.752397 3.866735 3.879870 3.802623 2.226331 37 O 10.249012 6.494865 6.935561 9.083142 6.356153 38 C 11.302277 7.033012 7.768524 9.725530 6.837632 39 H 12.132886 8.031555 8.714894 10.720098 7.909832 40 H 11.661143 6.570288 7.483647 9.297952 6.623911 41 H 11.097232 7.215130 8.011057 9.880754 6.672138 21 22 23 24 25 21 H 0.000000 22 H 6.869240 0.000000 23 H 5.400373 4.635634 0.000000 24 C 7.272507 5.138729 2.124626 0.000000 25 C 7.740155 6.318732 2.572384 1.400603 0.000000 26 C 8.333601 5.223626 3.399299 1.393341 2.394763 27 C 9.087023 7.354460 3.945997 2.424339 1.379671 28 H 7.178820 6.601889 2.316767 2.149843 1.081708 29 C 9.610982 6.439424 4.541472 2.427681 2.775845 30 H 8.308539 4.595863 3.787102 2.154899 3.385103 31 C 9.950093 7.420371 4.763137 2.808293 2.406196 32 H 9.597160 8.295216 4.627024 3.408322 2.148218 33 H 10.437309 6.780630 5.489725 3.396182 3.854467 34 H 5.854575 6.203080 2.733045 2.663273 3.110337 35 Cl 6.871528 7.736525 4.030070 3.606773 3.582798 36 H 5.094504 2.825677 3.768606 4.448308 5.683940 37 O 11.237534 8.667427 6.069997 4.158966 3.606532 38 C 12.241351 9.111888 7.103810 5.055823 4.797456 39 H 13.163060 10.161329 8.019949 6.022563 5.608636 40 H 12.392939 8.663738 7.166122 5.129343 5.041414 41 H 12.111988 9.104240 7.191636 5.091103 5.015401 26 27 28 29 30 26 C 0.000000 27 C 2.773595 0.000000 28 H 3.377593 2.127927 0.000000 29 C 1.390441 2.413901 3.857531 0.000000 30 H 1.080316 3.853537 4.286500 2.123202 0.000000 31 C 2.409433 1.398781 3.382309 1.395830 3.375567 32 H 3.854564 1.081054 2.465937 3.387140 4.934379 33 H 2.137642 3.399028 4.936168 1.078752 2.426163 34 H 3.467815 4.109946 3.182063 4.395672 3.809933 35 Cl 4.247100 4.174595 3.631148 4.765338 4.760632 36 H 4.752254 6.867152 5.878451 6.121961 4.171911 37 O 3.677957 2.334328 4.461212 2.433191 4.549490 38 C 4.221570 3.650850 5.743724 2.832543 4.849969 39 H 5.274222 4.348017 6.475269 3.891581 5.932613 40 H 4.164368 4.024811 6.028412 2.827599 4.658407 41 H 4.137446 4.012610 6.000579 2.816903 4.635525 31 32 33 34 35 31 C 0.000000 32 H 2.141207 0.000000 33 H 2.158315 4.286523 0.000000 34 H 4.660519 4.798191 5.214023 0.000000 35 Cl 4.723384 4.626204 5.542220 1.571246 0.000000 36 H 7.061840 7.811213 6.590991 4.227044 5.739082 37 O 1.353466 2.528504 2.723041 5.842526 5.655279 38 C 2.392801 3.953450 2.539568 6.731074 6.559190 39 H 3.257988 4.411406 3.619001 7.617631 7.302266 40 H 2.722253 4.450310 2.334341 7.100494 7.151030 41 H 2.712289 4.443987 2.343025 6.448664 6.202697 36 37 38 39 40 36 H 0.000000 37 O 8.386653 0.000000 38 C 8.939349 1.426534 0.000000 39 H 10.004399 2.014876 1.085713 0.000000 40 H 8.804128 2.084150 1.090958 1.777995 0.000000 41 H 8.689246 2.085058 1.091142 1.777963 1.783832 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4305550 0.1605398 0.1244674 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1936.4430117396 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1936.3505969252 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54170 LenP2D= 110161. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.66D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.002074 0.003887 -0.000168 Rot= 1.000000 -0.000353 0.000069 -0.000095 Ang= -0.04 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26178348. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2920. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2415 1041. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2920. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2683 1679. Error on total polarization charges = 0.01936 SCF Done: E(RB3LYP) = -1383.69006669 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.49594463D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.45580 -19.21856 -19.17054 -19.14189 -10.26694 Alpha occ. eigenvalues -- -10.25525 -10.24983 -10.24262 -10.22582 -10.22358 Alpha occ. eigenvalues -- -10.20041 -10.19853 -10.19379 -10.19293 -10.19105 Alpha occ. eigenvalues -- -10.19048 -10.18865 -10.18734 -10.18446 -10.18433 Alpha occ. eigenvalues -- -10.18306 -10.18158 -9.38956 -7.14725 -7.14434 Alpha occ. eigenvalues -- -7.14428 -1.10843 -1.08064 -1.05664 -0.88172 Alpha occ. eigenvalues -- -0.87455 -0.83521 -0.79646 -0.78397 -0.76790 Alpha occ. eigenvalues -- -0.76348 -0.75898 -0.74213 -0.71635 -0.68196 Alpha occ. eigenvalues -- -0.64711 -0.64077 -0.63002 -0.60890 -0.60165 Alpha occ. eigenvalues -- -0.57552 -0.56237 -0.55050 -0.53361 -0.52616 Alpha occ. eigenvalues -- -0.51553 -0.49489 -0.48990 -0.48593 -0.47895 Alpha occ. eigenvalues -- -0.47303 -0.46260 -0.45896 -0.44959 -0.44813 Alpha occ. eigenvalues -- -0.43954 -0.42740 -0.42365 -0.40559 -0.39759 Alpha occ. eigenvalues -- -0.39350 -0.39153 -0.37788 -0.37443 -0.37213 Alpha occ. eigenvalues -- -0.36601 -0.35745 -0.34811 -0.34257 -0.33819 Alpha occ. eigenvalues -- -0.33296 -0.30346 -0.28569 -0.28242 -0.27674 Alpha occ. eigenvalues -- -0.27046 -0.26835 -0.26189 -0.24078 Alpha virt. eigenvalues -- -0.03890 -0.03103 -0.02620 -0.01868 0.03318 Alpha virt. eigenvalues -- 0.04602 0.04636 0.05003 0.05680 0.05898 Alpha virt. eigenvalues -- 0.06867 0.07749 0.08234 0.08705 0.09037 Alpha virt. eigenvalues -- 0.09635 0.10190 0.10319 0.10819 0.11402 Alpha virt. eigenvalues -- 0.11719 0.12011 0.12271 0.12499 0.13317 Alpha virt. eigenvalues -- 0.13575 0.14086 0.14565 0.15243 0.15534 Alpha virt. eigenvalues -- 0.15801 0.17011 0.17268 0.17725 0.18339 Alpha virt. eigenvalues -- 0.18778 0.19178 0.19598 0.19759 0.20461 Alpha virt. eigenvalues -- 0.20774 0.21073 0.21819 0.22098 0.22568 Alpha virt. eigenvalues -- 0.22695 0.23222 0.23475 0.24019 0.24421 Alpha virt. eigenvalues -- 0.24801 0.25309 0.26217 0.26511 0.26747 Alpha virt. eigenvalues -- 0.27435 0.28214 0.28780 0.29273 0.29325 Alpha virt. eigenvalues -- 0.29793 0.30848 0.31233 0.31640 0.31965 Alpha virt. eigenvalues -- 0.32256 0.32763 0.33397 0.33908 0.34046 Alpha virt. eigenvalues -- 0.34463 0.34863 0.35591 0.35979 0.36364 Alpha virt. eigenvalues -- 0.36685 0.36793 0.37027 0.38003 0.38371 Alpha virt. eigenvalues -- 0.38919 0.39121 0.39215 0.39633 0.39806 Alpha virt. eigenvalues -- 0.40008 0.40764 0.41043 0.41503 0.41674 Alpha virt. eigenvalues -- 0.41905 0.42382 0.43070 0.43307 0.43562 Alpha virt. eigenvalues -- 0.43623 0.43960 0.44517 0.44748 0.45155 Alpha virt. eigenvalues -- 0.45650 0.45854 0.46206 0.46460 0.46897 Alpha virt. eigenvalues -- 0.47171 0.47366 0.48396 0.48741 0.49098 Alpha virt. eigenvalues -- 0.49362 0.49844 0.50345 0.50829 0.51375 Alpha virt. eigenvalues -- 0.51946 0.52662 0.52990 0.53650 0.54324 Alpha virt. eigenvalues -- 0.55340 0.56397 0.57298 0.58450 0.59031 Alpha virt. eigenvalues -- 0.60095 0.60180 0.60807 0.61316 0.61577 Alpha virt. eigenvalues -- 0.61954 0.62367 0.63040 0.63364 0.63808 Alpha virt. eigenvalues -- 0.64386 0.64615 0.65063 0.65987 0.66596 Alpha virt. eigenvalues -- 0.66870 0.67199 0.67293 0.68519 0.69548 Alpha virt. eigenvalues -- 0.70271 0.70460 0.70625 0.71169 0.71830 Alpha virt. eigenvalues -- 0.71981 0.72764 0.73454 0.73791 0.74346 Alpha virt. eigenvalues -- 0.74983 0.75867 0.76068 0.77201 0.78299 Alpha virt. eigenvalues -- 0.78682 0.78981 0.80021 0.80675 0.81064 Alpha virt. eigenvalues -- 0.81287 0.82148 0.82727 0.82985 0.83764 Alpha virt. eigenvalues -- 0.84273 0.85365 0.85766 0.86715 0.87005 Alpha virt. eigenvalues -- 0.87375 0.87462 0.87659 0.88786 0.89204 Alpha virt. eigenvalues -- 0.90556 0.90983 0.92303 0.92915 0.93058 Alpha virt. eigenvalues -- 0.93601 0.94611 0.95029 0.95484 0.96260 Alpha virt. eigenvalues -- 0.96746 0.97070 0.97414 0.98701 0.98984 Alpha virt. eigenvalues -- 0.99382 0.99593 1.00314 1.01420 1.01644 Alpha virt. eigenvalues -- 1.01955 1.03177 1.03946 1.04138 1.04681 Alpha virt. eigenvalues -- 1.05435 1.05872 1.06205 1.06933 1.07218 Alpha virt. eigenvalues -- 1.07576 1.07979 1.08585 1.09857 1.10054 Alpha virt. eigenvalues -- 1.11120 1.12491 1.12959 1.13221 1.14429 Alpha virt. eigenvalues -- 1.15238 1.15703 1.15856 1.16398 1.16885 Alpha virt. eigenvalues -- 1.17267 1.18788 1.19078 1.19343 1.20218 Alpha virt. eigenvalues -- 1.20497 1.21425 1.21945 1.22901 1.23539 Alpha virt. eigenvalues -- 1.24077 1.24420 1.25226 1.25690 1.26404 Alpha virt. eigenvalues -- 1.26796 1.27833 1.28644 1.29081 1.29664 Alpha virt. eigenvalues -- 1.30472 1.30978 1.31219 1.32326 1.32556 Alpha virt. eigenvalues -- 1.33466 1.33512 1.33681 1.34328 1.35162 Alpha virt. eigenvalues -- 1.36026 1.37166 1.37403 1.37808 1.38145 Alpha virt. eigenvalues -- 1.39258 1.39558 1.39654 1.40185 1.40581 Alpha virt. eigenvalues -- 1.40871 1.41686 1.42112 1.42440 1.43086 Alpha virt. eigenvalues -- 1.43340 1.43854 1.45141 1.46286 1.46446 Alpha virt. eigenvalues -- 1.46886 1.47932 1.48397 1.48891 1.49453 Alpha virt. eigenvalues -- 1.50098 1.51210 1.51708 1.51989 1.52582 Alpha virt. eigenvalues -- 1.53004 1.53865 1.54459 1.54578 1.55822 Alpha virt. eigenvalues -- 1.56249 1.56654 1.56979 1.58534 1.59840 Alpha virt. eigenvalues -- 1.60003 1.60909 1.61717 1.61928 1.63178 Alpha virt. eigenvalues -- 1.63435 1.63662 1.64637 1.65853 1.66662 Alpha virt. eigenvalues -- 1.67321 1.67597 1.68671 1.68936 1.69222 Alpha virt. eigenvalues -- 1.69595 1.71710 1.72585 1.73523 1.74722 Alpha virt. eigenvalues -- 1.75116 1.76096 1.77756 1.78308 1.79094 Alpha virt. eigenvalues -- 1.79407 1.79993 1.80773 1.81654 1.82801 Alpha virt. eigenvalues -- 1.84700 1.85963 1.86516 1.86976 1.87573 Alpha virt. eigenvalues -- 1.88537 1.89623 1.90095 1.90617 1.91433 Alpha virt. eigenvalues -- 1.93234 1.93685 1.94231 1.95044 1.96672 Alpha virt. eigenvalues -- 1.97096 1.98811 1.99296 2.00176 2.00997 Alpha virt. eigenvalues -- 2.01642 2.01880 2.02966 2.03510 2.03997 Alpha virt. eigenvalues -- 2.05324 2.06767 2.07692 2.08980 2.10497 Alpha virt. eigenvalues -- 2.11669 2.12265 2.12696 2.13696 2.14521 Alpha virt. eigenvalues -- 2.14836 2.15320 2.15621 2.16060 2.17036 Alpha virt. eigenvalues -- 2.17405 2.18100 2.19427 2.19867 2.21489 Alpha virt. eigenvalues -- 2.22613 2.22810 2.23973 2.24559 2.24976 Alpha virt. eigenvalues -- 2.25956 2.26617 2.27292 2.28380 2.29052 Alpha virt. eigenvalues -- 2.31163 2.33029 2.33589 2.34373 2.35030 Alpha virt. eigenvalues -- 2.36289 2.37190 2.37735 2.38892 2.39557 Alpha virt. eigenvalues -- 2.40152 2.41570 2.41895 2.42291 2.43982 Alpha virt. eigenvalues -- 2.45445 2.45843 2.47651 2.49510 2.50251 Alpha virt. eigenvalues -- 2.52479 2.55028 2.55247 2.55892 2.56493 Alpha virt. eigenvalues -- 2.57197 2.58224 2.60155 2.60211 2.62654 Alpha virt. eigenvalues -- 2.62842 2.64426 2.65021 2.65261 2.66229 Alpha virt. eigenvalues -- 2.67588 2.68892 2.69231 2.69814 2.70728 Alpha virt. eigenvalues -- 2.71122 2.71566 2.72053 2.72412 2.73482 Alpha virt. eigenvalues -- 2.74887 2.75275 2.75739 2.76573 2.77476 Alpha virt. eigenvalues -- 2.77707 2.78193 2.78305 2.79057 2.79256 Alpha virt. eigenvalues -- 2.79458 2.79917 2.80771 2.81729 2.82293 Alpha virt. eigenvalues -- 2.83530 2.84307 2.84802 2.85762 2.85992 Alpha virt. eigenvalues -- 2.86636 2.87044 2.87320 2.88472 2.89274 Alpha virt. eigenvalues -- 2.89770 2.90179 2.91009 2.92289 2.92824 Alpha virt. eigenvalues -- 2.93733 2.94278 2.95021 2.95750 2.96471 Alpha virt. eigenvalues -- 2.96825 2.97867 2.98196 2.99288 2.99385 Alpha virt. eigenvalues -- 3.00781 3.00905 3.01281 3.02112 3.02677 Alpha virt. eigenvalues -- 3.02856 3.03435 3.03920 3.04031 3.04558 Alpha virt. eigenvalues -- 3.05045 3.05391 3.06363 3.06839 3.07067 Alpha virt. eigenvalues -- 3.07536 3.08678 3.08828 3.09239 3.10769 Alpha virt. eigenvalues -- 3.11061 3.11550 3.12434 3.12628 3.13150 Alpha virt. eigenvalues -- 3.13841 3.14426 3.15182 3.15562 3.16129 Alpha virt. eigenvalues -- 3.16514 3.16949 3.17766 3.18772 3.18906 Alpha virt. eigenvalues -- 3.19625 3.20039 3.20688 3.21192 3.21803 Alpha virt. eigenvalues -- 3.22064 3.22730 3.23305 3.23887 3.25634 Alpha virt. eigenvalues -- 3.25784 3.26337 3.26566 3.27417 3.28525 Alpha virt. eigenvalues -- 3.28877 3.29292 3.29584 3.29887 3.30117 Alpha virt. eigenvalues -- 3.30827 3.31434 3.31685 3.32167 3.32717 Alpha virt. eigenvalues -- 3.33594 3.34288 3.35081 3.35344 3.36718 Alpha virt. eigenvalues -- 3.37272 3.37693 3.38225 3.38962 3.39657 Alpha virt. eigenvalues -- 3.39982 3.40812 3.41057 3.42238 3.43023 Alpha virt. eigenvalues -- 3.43572 3.43998 3.44890 3.45379 3.46029 Alpha virt. eigenvalues -- 3.47233 3.47470 3.47842 3.48368 3.48583 Alpha virt. eigenvalues -- 3.49312 3.50296 3.50900 3.51704 3.52589 Alpha virt. eigenvalues -- 3.53128 3.53940 3.54601 3.54662 3.55017 Alpha virt. eigenvalues -- 3.55798 3.56457 3.57486 3.58371 3.58823 Alpha virt. eigenvalues -- 3.59211 3.59436 3.60380 3.61450 3.62103 Alpha virt. eigenvalues -- 3.62323 3.63768 3.64737 3.65742 3.65882 Alpha virt. eigenvalues -- 3.66464 3.67326 3.68221 3.69260 3.69444 Alpha virt. eigenvalues -- 3.70139 3.71495 3.72293 3.72849 3.73635 Alpha virt. eigenvalues -- 3.74203 3.75177 3.75795 3.76268 3.77281 Alpha virt. eigenvalues -- 3.77688 3.78131 3.78654 3.79674 3.79742 Alpha virt. eigenvalues -- 3.80680 3.80802 3.80955 3.82428 3.83176 Alpha virt. eigenvalues -- 3.83766 3.84137 3.84250 3.85022 3.85311 Alpha virt. eigenvalues -- 3.86357 3.86397 3.86993 3.88245 3.88481 Alpha virt. eigenvalues -- 3.89334 3.90836 3.91261 3.91514 3.92639 Alpha virt. eigenvalues -- 3.93047 3.93381 3.94978 3.95189 3.95723 Alpha virt. eigenvalues -- 3.97015 3.97881 3.98479 3.99320 4.00141 Alpha virt. eigenvalues -- 4.00762 4.01429 4.02274 4.02452 4.03884 Alpha virt. eigenvalues -- 4.04062 4.04273 4.05579 4.06372 4.07125 Alpha virt. eigenvalues -- 4.07881 4.08248 4.09738 4.10339 4.11212 Alpha virt. eigenvalues -- 4.11504 4.12571 4.13296 4.13353 4.14140 Alpha virt. eigenvalues -- 4.15444 4.15645 4.16364 4.16692 4.17293 Alpha virt. eigenvalues -- 4.18175 4.18839 4.19505 4.20791 4.21014 Alpha virt. eigenvalues -- 4.22053 4.22517 4.23229 4.23390 4.24383 Alpha virt. eigenvalues -- 4.24861 4.25064 4.25365 4.26100 4.26377 Alpha virt. eigenvalues -- 4.26735 4.27130 4.29009 4.29597 4.30208 Alpha virt. eigenvalues -- 4.30794 4.32044 4.33079 4.33651 4.34069 Alpha virt. eigenvalues -- 4.35577 4.35857 4.36451 4.37445 4.39525 Alpha virt. eigenvalues -- 4.39534 4.40499 4.41433 4.42000 4.42998 Alpha virt. eigenvalues -- 4.45403 4.46241 4.46739 4.47475 4.47857 Alpha virt. eigenvalues -- 4.49563 4.51338 4.51978 4.52948 4.53882 Alpha virt. eigenvalues -- 4.54579 4.55309 4.56464 4.56843 4.57035 Alpha virt. eigenvalues -- 4.58518 4.59309 4.60003 4.61635 4.62901 Alpha virt. eigenvalues -- 4.64321 4.65914 4.66396 4.67121 4.68166 Alpha virt. eigenvalues -- 4.69313 4.69830 4.71281 4.71709 4.72901 Alpha virt. eigenvalues -- 4.73381 4.73775 4.74354 4.74465 4.75307 Alpha virt. eigenvalues -- 4.75660 4.76036 4.76917 4.78140 4.78631 Alpha virt. eigenvalues -- 4.79748 4.80310 4.82443 4.84143 4.85704 Alpha virt. eigenvalues -- 4.86385 4.87755 4.89694 4.91213 4.91841 Alpha virt. eigenvalues -- 4.92840 4.93589 4.95684 4.97244 4.97653 Alpha virt. eigenvalues -- 4.97906 4.98729 4.99984 5.01384 5.01658 Alpha virt. eigenvalues -- 5.02511 5.04101 5.04299 5.05705 5.06817 Alpha virt. eigenvalues -- 5.08798 5.10008 5.11374 5.12165 5.14615 Alpha virt. eigenvalues -- 5.15164 5.15740 5.17370 5.18457 5.19249 Alpha virt. eigenvalues -- 5.19430 5.20457 5.22689 5.22999 5.24231 Alpha virt. eigenvalues -- 5.26040 5.26203 5.27688 5.29768 5.29939 Alpha virt. eigenvalues -- 5.32060 5.33284 5.33781 5.34650 5.35467 Alpha virt. eigenvalues -- 5.36550 5.38376 5.40893 5.41377 5.41996 Alpha virt. eigenvalues -- 5.42459 5.44598 5.44987 5.47926 5.48211 Alpha virt. eigenvalues -- 5.50647 5.52873 5.54189 5.54871 5.55697 Alpha virt. eigenvalues -- 5.57330 5.57548 5.58299 5.61123 5.63285 Alpha virt. eigenvalues -- 5.63718 5.66281 5.68045 5.70265 5.71661 Alpha virt. eigenvalues -- 5.72177 5.72503 5.74129 5.76910 5.80225 Alpha virt. eigenvalues -- 5.80282 5.84516 5.86238 5.87170 5.88294 Alpha virt. eigenvalues -- 5.91053 5.93518 5.96654 5.99959 6.01513 Alpha virt. eigenvalues -- 6.05084 6.05778 6.07984 6.09675 6.16486 Alpha virt. eigenvalues -- 6.26323 6.28578 6.29874 6.36575 6.37290 Alpha virt. eigenvalues -- 6.41423 6.49479 6.69948 6.74630 6.78735 Alpha virt. eigenvalues -- 6.81733 6.88157 6.89325 6.93010 6.93512 Alpha virt. eigenvalues -- 6.97906 7.04572 7.07593 7.30273 7.34770 Alpha virt. eigenvalues -- 7.36329 7.39764 7.44113 7.49173 7.63842 Alpha virt. eigenvalues -- 8.10346 8.12106 8.15048 8.20973 8.35438 Alpha virt. eigenvalues -- 10.75974 10.80537 11.15721 22.58351 22.70576 Alpha virt. eigenvalues -- 22.97684 23.02662 23.12472 23.12760 23.19340 Alpha virt. eigenvalues -- 23.20125 23.21266 23.22741 23.26635 23.28730 Alpha virt. eigenvalues -- 23.30259 23.41043 23.49721 23.57680 24.00873 Alpha virt. eigenvalues -- 24.03789 25.20633 44.33327 44.43858 44.58167 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.365466 0.145228 0.035619 -0.147127 0.061541 0.380089 2 C 0.145228 5.740119 0.183463 0.092760 -0.149742 0.053849 3 C 0.035619 0.183463 5.308310 0.289961 0.073359 -0.118505 4 C -0.147127 0.092760 0.289961 5.219574 0.343181 0.041021 5 C 0.061541 -0.149742 0.073359 0.343181 5.044839 0.407934 6 C 0.380089 0.053849 -0.118505 0.041021 0.407934 5.008634 7 C -0.107168 0.211800 -0.069790 -0.000910 -0.005612 0.007914 8 O 0.033142 -0.111155 -0.003927 -0.000522 0.000459 -0.000478 9 C -0.001581 0.001601 0.000274 -0.000194 0.000044 -0.000102 10 C 0.000085 0.007161 0.005781 0.000792 -0.000100 0.000053 11 C 0.063250 0.097023 -0.100506 -0.004174 0.001941 -0.002670 12 C -0.024534 -0.055889 -0.008667 -0.000477 -0.000808 0.001836 13 O 0.004699 -0.088089 0.280860 -0.057109 0.009048 -0.001357 14 H 0.441909 -0.055389 0.006900 -0.002789 0.010165 -0.033880 15 H -0.004341 0.017036 -0.059624 0.419030 -0.037551 0.011295 16 H 0.005214 0.000034 0.004192 -0.026710 0.416175 -0.028854 17 H -0.000228 -0.000743 -0.000158 0.000009 -0.000003 0.000006 18 H 0.000528 -0.001972 0.000630 -0.000089 0.000013 -0.000020 19 H -0.000669 0.001613 -0.000008 0.000011 -0.000005 0.000002 20 H -0.001560 -0.002556 0.004413 0.000205 -0.000028 0.000068 21 H -0.039931 0.011667 -0.001903 0.008795 -0.035028 0.425691 22 H 0.000059 -0.002649 0.000184 -0.000009 -0.000001 0.000011 23 H -0.005167 -0.015964 0.014221 0.008577 -0.001517 0.000823 24 C 0.000389 -0.000159 0.009836 -0.002028 0.000350 -0.000139 25 C -0.000146 0.001273 -0.003329 0.000532 -0.000072 0.000042 26 C -0.000196 -0.005396 0.008726 0.000346 -0.000016 0.000000 27 C 0.000003 -0.000188 -0.000273 0.000054 0.000013 -0.000002 28 H -0.000046 0.000128 -0.000382 0.000458 -0.000038 0.000016 29 C 0.000001 0.000025 -0.000153 0.000002 0.000001 -0.000000 30 H -0.000019 -0.000172 0.000209 0.000019 -0.000001 0.000001 31 C -0.000001 -0.000014 0.000178 -0.000001 -0.000001 0.000000 32 H 0.000000 -0.000000 -0.000003 -0.000001 0.000000 -0.000000 33 H 0.000000 0.000002 -0.000006 0.000000 0.000000 -0.000000 34 H 0.000038 -0.001482 -0.002740 -0.002392 0.001029 -0.000225 35 Cl -0.000663 0.005354 0.010991 -0.025576 -0.006032 0.000598 36 H -0.005083 -0.060872 0.008621 -0.000073 0.000036 0.000226 37 O -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 40 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.107168 0.033142 -0.001581 0.000085 0.063250 -0.024534 2 C 0.211800 -0.111155 0.001601 0.007161 0.097023 -0.055889 3 C -0.069790 -0.003927 0.000274 0.005781 -0.100506 -0.008667 4 C -0.000910 -0.000522 -0.000194 0.000792 -0.004174 -0.000477 5 C -0.005612 0.000459 0.000044 -0.000100 0.001941 -0.000808 6 C 0.007914 -0.000478 -0.000102 0.000053 -0.002670 0.001836 7 C 4.980009 0.322638 -0.034945 -0.067931 0.080763 0.062356 8 O 0.322638 8.046177 0.287679 -0.057896 -0.088955 0.016730 9 C -0.034945 0.287679 4.714109 0.295531 -0.075156 0.009219 10 C -0.067931 -0.057896 0.295531 4.993230 0.311270 -0.006752 11 C 0.080763 -0.088955 -0.075156 0.311270 5.486714 0.076934 12 C 0.062356 0.016730 0.009219 -0.006752 0.076934 5.122078 13 O 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-0.057109 -0.002789 0.419030 -0.026710 0.000009 -0.000089 5 C 0.009048 0.010165 -0.037551 0.416175 -0.000003 0.000013 6 C -0.001357 -0.033880 0.011295 -0.028854 0.000006 -0.000020 7 C 0.010860 -0.012048 -0.000920 0.000197 0.013433 0.004387 8 O -0.000018 0.019779 0.000007 0.000001 0.005196 0.005128 9 C 0.000257 -0.000193 -0.000004 0.000000 -0.022709 -0.028262 10 C 0.001960 0.000255 0.000009 0.000000 0.411877 0.411241 11 C -0.006144 0.003959 0.000399 -0.000012 -0.037472 -0.048225 12 C 0.172775 -0.001002 -0.001296 0.000009 -0.001431 0.001980 13 O 7.867318 -0.000172 -0.001130 -0.000162 -0.000136 0.000309 14 H -0.000172 0.478339 0.000022 -0.000280 -0.000023 0.000033 15 H -0.001130 0.000022 0.498914 -0.004307 0.000000 -0.000001 16 H -0.000162 -0.000280 -0.004307 0.482362 -0.000000 0.000000 17 H -0.000136 -0.000023 0.000000 -0.000000 0.565674 -0.021405 18 H 0.000309 0.000033 -0.000001 0.000000 -0.021405 0.587604 19 H 0.000011 -0.000202 0.000000 -0.000000 0.001698 -0.012059 20 H 0.000296 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35 Cl -0.026958 0.010542 0.017967 0.000557 -0.000020 0.000083 36 H 0.000041 0.000049 -0.000000 -0.000002 0.000012 0.000014 37 O 0.002105 0.017950 -0.055415 -0.000148 -0.100240 -0.000055 38 C -0.000794 -0.005945 0.001349 0.000028 -0.010492 -0.000104 39 H 0.000166 0.000593 -0.001346 0.000000 -0.001470 0.000002 40 H -0.000449 -0.002598 0.003413 -0.000002 0.007822 -0.000029 41 H -0.000329 -0.002664 0.002302 -0.000003 0.007250 -0.000011 31 32 33 34 35 36 1 C -0.000001 0.000000 0.000000 0.000038 -0.000663 -0.005083 2 C -0.000014 -0.000000 0.000002 -0.001482 0.005354 -0.060872 3 C 0.000178 -0.000003 -0.000006 -0.002740 0.010991 0.008621 4 C -0.000001 -0.000001 0.000000 -0.002392 -0.025576 -0.000073 5 C -0.000001 0.000000 0.000000 0.001029 -0.006032 0.000036 6 C 0.000000 -0.000000 -0.000000 -0.000225 0.000598 0.000226 7 C -0.000018 0.000000 -0.000002 0.000163 0.001088 0.455279 8 O -0.000000 0.000000 0.000000 -0.000002 0.000000 -0.042051 9 C 0.000000 0.000000 -0.000000 -0.000000 0.000004 0.000626 10 C -0.000035 -0.000003 -0.000004 -0.000010 -0.000005 0.007831 11 C -0.000402 0.000016 0.000072 -0.001721 -0.001391 -0.100728 12 C -0.008612 -0.000253 -0.000268 -0.008743 0.009170 0.013572 13 O 0.000405 -0.000004 -0.000009 0.209686 -0.110131 0.000868 14 H -0.000000 -0.000000 0.000000 0.000016 -0.000004 0.000974 15 H 0.000007 -0.000001 0.000000 -0.001743 0.036507 0.000061 16 H -0.000000 0.000000 -0.000000 -0.000028 -0.000111 -0.000000 17 H -0.000079 0.000001 0.000015 0.000004 -0.000001 -0.000051 18 H 0.000027 -0.000003 -0.000000 -0.000009 0.000006 0.000512 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.001602 20 H 0.000141 0.000000 -0.000014 -0.000016 0.000107 -0.007208 21 H 0.000000 -0.000000 -0.000000 -0.000003 0.000003 0.000005 22 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.009537 23 H 0.000530 -0.000056 0.000002 0.000437 -0.000548 0.000366 24 C -0.168485 0.016083 0.010171 0.000206 -0.000147 0.000129 25 C 0.069881 -0.040850 -0.000447 0.000876 -0.026958 0.000041 26 C 0.225835 -0.008814 -0.038779 0.004697 0.010542 0.000049 27 C 0.268489 0.442834 0.005716 0.000171 0.017967 -0.000000 28 H 0.015575 -0.007457 0.000013 0.000084 0.000557 -0.000002 29 C 0.049484 0.024298 0.449158 -0.000503 -0.000020 0.000012 30 H 0.001252 0.000058 -0.002293 0.000221 0.000083 0.000014 31 C 5.106433 -0.083306 -0.050094 0.000203 -0.003329 0.000000 32 H -0.083306 0.510631 0.000051 0.000013 0.000091 0.000000 33 H -0.050094 0.000051 0.490328 -0.000005 -0.000006 0.000000 34 H 0.000203 0.000013 -0.000005 0.318267 0.226111 0.000108 35 Cl -0.003329 0.000091 -0.000006 0.226111 17.449439 -0.000017 36 H 0.000000 0.000000 0.000000 0.000108 -0.000017 0.623628 37 O 0.390945 0.012057 -0.010466 -0.000000 -0.000025 -0.000000 38 C -0.064815 -0.000478 0.003799 0.000000 -0.000023 0.000000 39 H 0.004099 -0.000263 -0.000707 -0.000000 -0.000000 0.000000 40 H -0.010724 0.000218 0.003151 0.000000 0.000000 0.000000 41 H -0.007556 0.000160 0.001649 -0.000000 0.000005 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 0.000000 4 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 0.000000 -0.000000 0.000000 10 C 0.000001 -0.000000 0.000000 -0.000001 0.000000 11 C -0.000002 0.000001 -0.000000 0.000002 -0.000002 12 C 0.000020 0.000011 -0.000000 -0.000008 0.000009 13 O -0.000000 0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000001 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 0.000000 0.000001 -0.000001 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.002916 0.001065 -0.000095 0.000376 0.000279 25 C 0.002105 -0.000794 0.000166 -0.000449 -0.000329 26 C 0.017950 -0.005945 0.000593 -0.002598 -0.002664 27 C -0.055415 0.001349 -0.001346 0.003413 0.002302 28 H -0.000148 0.000028 0.000000 -0.000002 -0.000003 29 C -0.100240 -0.010492 -0.001470 0.007822 0.007250 30 H -0.000055 -0.000104 0.000002 -0.000029 -0.000011 31 C 0.390945 -0.064815 0.004099 -0.010724 -0.007556 32 H 0.012057 -0.000478 -0.000263 0.000218 0.000160 33 H -0.010466 0.003799 -0.000707 0.003151 0.001649 34 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000025 -0.000023 -0.000000 0.000000 0.000005 36 H -0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.908430 0.248197 -0.029054 -0.043661 -0.043560 38 C 0.248197 4.747958 0.405270 0.408475 0.409348 39 H -0.029054 0.405270 0.535575 -0.021404 -0.020779 40 H -0.043661 0.408475 -0.021404 0.578139 -0.041738 41 H -0.043560 0.409348 -0.020779 -0.041738 0.575746 Mulliken charges: 1 1 C -0.198801 2 C -0.017705 3 C 0.123246 4 C -0.155146 5 C -0.133573 6 C -0.153874 7 C 0.148989 8 O -0.356484 9 C 0.014650 10 C -0.205285 11 C 0.068901 12 C 0.140147 13 O -0.190249 14 H 0.147811 15 H 0.128033 16 H 0.155642 17 H 0.093895 18 H 0.085482 19 H 0.100599 20 H 0.084941 21 H 0.152377 22 H 0.081792 23 H 0.142720 24 C -0.068124 25 C -0.107922 26 C -0.179118 27 C -0.204471 28 H 0.135601 29 C -0.206322 30 H 0.144141 31 C 0.263987 32 H 0.134982 33 H 0.138973 34 H 0.257293 35 Cl -0.593637 36 H 0.095192 37 O -0.294161 38 C -0.142850 39 H 0.129413 40 H 0.119017 41 H 0.119896 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050990 2 C -0.017705 3 C 0.123246 4 C -0.027113 5 C 0.022068 6 C -0.001498 7 C 0.244182 8 O -0.356484 9 C 0.197041 10 C -0.025908 11 C 0.153843 12 C 0.282867 13 O 0.067044 24 C -0.068124 25 C 0.027679 26 C -0.034976 27 C -0.069489 29 C -0.067349 31 C 0.263987 35 Cl -0.593637 37 O -0.294161 38 C 0.225476 Electronic spatial extent (au): = 8526.6816 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1728 Y= 8.8961 Z= 0.3546 Tot= 8.9049 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.0884 YY= -153.7157 ZZ= -134.4556 XY= -15.2385 XZ= 8.7103 YZ= -10.3780 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.3315 YY= -19.2958 ZZ= -0.0357 XY= -15.2385 XZ= 8.7103 YZ= -10.3780 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -145.8622 YYY= 266.2152 ZZZ= 11.0453 XYY= 39.6122 XXY= 44.9981 XXZ= -28.6991 XZZ= -19.4738 YZZ= 63.2563 YYZ= 28.6024 XYZ= 4.4993 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6703.8460 YYYY= -3161.3268 ZZZZ= -513.2990 XXXY= -225.5477 XXXZ= 371.3196 YYYX= -80.1495 YYYZ= -79.4540 ZZZX= -18.8744 ZZZY= -23.9115 XXYY= -1789.7829 XXZZ= -1418.7848 YYZZ= -597.3194 XXYZ= -58.4600 YYXZ= 17.8721 ZZXY= 39.8947 N-N= 1.936350596925D+03 E-N=-7.118075215848D+03 KE= 1.378327748488D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 424.649 7.051 347.237 20.993 -35.426 289.820 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54170 LenP2D= 110161. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000276984 0.000054566 -0.000248398 2 6 0.000199055 0.000345206 0.000203244 3 6 -0.000498588 0.000824892 0.000625190 4 6 -0.000434192 0.000602146 0.000375504 5 6 -0.000381180 0.000147164 -0.000157233 6 6 -0.000004785 -0.000098250 -0.000294274 7 6 0.000306270 0.000300676 -0.000028927 8 8 0.000007516 0.000546823 0.000058149 9 6 -0.000400947 0.000170739 0.000208080 10 6 -0.000185265 -0.000321973 -0.000105555 11 6 0.000236949 -0.000113703 -0.000220770 12 6 0.000552040 -0.000095809 0.000091519 13 8 0.001679531 0.002291172 0.001278596 14 1 0.000607057 -0.000143496 -0.000537936 15 1 -0.000715320 0.000812922 0.000631079 16 1 -0.000623509 -0.000018105 -0.000481280 17 1 -0.000420856 -0.000639391 0.000029371 18 1 -0.000181416 -0.000724328 -0.000186515 19 1 -0.000688531 0.000162466 0.000371036 20 1 0.000316885 -0.000405919 -0.000326980 21 1 -0.000003009 -0.000436892 -0.000427196 22 1 -0.000548155 0.000301296 0.000290424 23 1 -0.000041150 0.001041004 0.000276671 24 6 0.000497867 -0.000419961 -0.000259822 25 6 0.000275579 -0.000248474 -0.000186238 26 6 0.000327107 -0.000574076 -0.000305304 27 6 0.000274104 -0.000023932 -0.000060032 28 1 0.000281490 -0.000248181 -0.000192216 29 6 0.000331270 -0.000220432 -0.000134200 30 1 0.000432522 -0.000846949 -0.000428802 31 6 0.000207865 -0.000001801 -0.000019255 32 1 0.000281693 0.000331473 0.000147651 33 1 0.000344974 0.000088453 0.000052256 34 1 -0.003968641 -0.004672706 0.000669340 35 17 0.000215844 0.001411853 -0.000913424 36 1 0.000688943 0.000287535 0.000001597 37 8 0.000161854 0.000267673 0.000149317 38 6 0.000158793 0.000091596 0.000050125 39 1 0.000142215 0.000072144 -0.000009091 40 1 0.000070044 0.000088548 -0.000082688 41 1 0.000221091 0.000014031 0.000096987 ------------------------------------------------------------------- Cartesian Forces: Max 0.004672706 RMS 0.000730020 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 40 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09968 NET REACTION COORDINATE UP TO THIS POINT = 0.89869 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.297824 -0.412414 0.158914 2 6 0 2.983830 -0.261306 -0.269804 3 6 0 2.166027 -1.381535 -0.299346 4 6 0 2.634785 -2.650607 0.009304 5 6 0 3.962562 -2.783342 0.405011 6 6 0 4.784422 -1.665742 0.505618 7 6 0 2.427268 1.050337 -0.736275 8 8 0 3.128251 2.126315 -0.123070 9 6 0 2.204410 3.201973 0.036150 10 6 0 0.899798 2.525776 0.442583 11 6 0 0.910189 1.262855 -0.435693 12 6 0 0.269789 0.045634 0.194738 13 8 0 0.811183 -1.151241 -0.595812 14 1 0 4.925438 0.463237 0.227821 15 1 0 1.982508 -3.508706 -0.043397 16 1 0 4.346077 -3.761484 0.661060 17 1 0 0.028291 3.151798 0.267271 18 1 0 0.932948 2.266468 1.501398 19 1 0 2.612150 3.877333 0.784006 20 1 0 0.410304 1.473166 -1.377634 21 1 0 5.802948 -1.768734 0.852988 22 1 0 2.091040 3.742696 -0.910249 23 1 0 0.665260 -0.127165 1.194003 24 6 0 -1.223946 -0.012279 0.230908 25 6 0 -1.845202 -0.677122 1.295407 26 6 0 -2.036402 0.547449 -0.752453 27 6 0 -3.217561 -0.807229 1.359260 28 1 0 -1.238079 -1.109219 2.079575 29 6 0 -3.421189 0.426763 -0.704563 30 1 0 -1.604258 1.093248 -1.578576 31 6 0 -4.019109 -0.268076 0.347770 32 1 0 -3.691614 -1.333702 2.175862 33 1 0 -4.018499 0.870128 -1.485833 34 1 0 0.117209 -2.168305 -0.589046 35 17 0 -0.684920 -3.458885 -0.625720 36 1 0 2.562111 1.107654 -1.822692 37 8 0 -5.352288 -0.467133 0.476641 38 6 0 -6.223184 0.044230 -0.530642 39 1 0 -7.225900 -0.244922 -0.230863 40 1 0 -6.159488 1.131792 -0.589134 41 1 0 -5.994982 -0.389704 -1.505486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390401 0.000000 3 C 2.386160 1.387295 0.000000 4 C 2.792417 2.430739 1.387639 0.000000 5 C 2.407129 2.788182 2.385104 1.391831 0.000000 6 C 1.388457 2.411608 2.754039 2.416035 1.390901 7 C 2.537713 1.499255 2.484584 3.780997 4.284479 8 O 2.809370 2.396482 3.641698 4.804167 5.007962 9 C 4.178665 3.563061 4.595930 5.868444 6.249092 10 C 4.501112 3.552254 4.173832 5.476573 6.129329 11 C 3.825723 2.578870 2.930617 4.299702 5.137653 12 C 4.054153 2.770565 2.424180 3.591282 4.656596 13 O 3.643096 2.370371 1.405891 2.437168 3.687356 14 H 1.079542 2.131299 3.360868 3.871803 3.390988 15 H 3.871517 3.405805 2.150359 1.079155 2.155884 16 H 3.386850 3.869557 3.367366 2.141811 1.081391 17 H 5.562757 4.546751 5.044014 6.366181 7.122033 18 H 4.505670 3.705794 4.251010 5.412968 5.990092 19 H 4.651254 4.286840 5.387798 6.573787 6.806750 20 H 4.585761 3.295256 3.520594 4.886452 5.823592 21 H 2.141667 3.388278 3.834709 3.395108 2.148752 22 H 4.824722 4.152021 5.161063 6.481941 6.915322 23 H 3.787915 2.745267 2.460860 3.413253 4.306969 24 C 5.536717 4.244773 3.694312 4.679710 5.882938 25 C 6.252877 5.093362 4.373716 5.061521 6.241722 26 C 6.471039 5.107814 4.646148 5.712077 6.958553 27 C 7.620875 6.434993 5.662493 6.282546 7.507981 28 H 5.900908 4.905411 4.161894 4.654136 5.714326 29 C 7.812361 6.456525 5.886521 6.830420 8.127466 30 H 6.334072 4.959662 4.687860 5.874291 7.067677 31 C 8.320330 7.030121 6.317789 7.075685 8.368806 32 H 8.291440 7.189775 6.359315 6.815536 7.988978 33 H 8.573875 7.196629 6.687757 7.674451 8.978890 34 H 4.595666 3.457756 2.213727 2.632266 4.019099 35 Cl 5.892739 4.879643 3.542570 3.475199 4.808102 36 H 3.041392 2.112666 2.945085 4.181628 4.697209 37 O 9.655496 8.372001 7.613366 8.293328 9.598769 38 C 10.553465 9.215774 8.512647 9.274551 10.612258 39 H 11.531531 10.209818 9.460702 10.152740 11.490413 40 H 10.597148 9.254348 8.701436 9.591867 10.898280 41 H 10.426534 9.064351 8.309065 9.048710 10.417878 6 7 8 9 10 6 C 0.000000 7 C 3.804676 0.000000 8 O 4.185433 1.423069 0.000000 9 C 5.529151 2.296920 1.426840 0.000000 10 C 5.715164 2.428948 2.333567 1.524613 0.000000 11 C 4.946962 1.561103 2.400645 2.378618 1.538326 12 C 4.838116 2.555568 3.549794 3.705454 2.570884 13 O 4.155056 2.734668 4.041617 4.614210 3.821854 14 H 2.151652 2.741354 2.473628 3.865411 4.528351 15 H 3.398331 4.632792 5.750873 6.714818 6.150074 16 H 2.146728 5.365445 6.063344 7.312112 7.173159 17 H 6.773942 3.343401 3.288424 2.188934 1.087273 18 H 5.593541 2.952820 2.734573 2.153772 1.090608 19 H 5.960029 3.215174 2.038433 1.087038 2.208037 20 H 5.703708 2.158302 3.063947 2.864678 2.158885 21 H 1.081050 4.676338 4.824738 6.190688 6.530859 22 H 6.205658 2.718844 2.075607 1.095858 2.174882 23 H 4.450684 2.866559 3.588757 3.846137 2.767262 24 C 6.237779 3.923768 4.862150 4.703507 3.316145 25 C 6.749300 5.036452 5.882736 5.747388 4.303590 26 C 7.280426 4.491938 5.437148 5.064867 3.736731 27 C 8.093052 6.301263 7.146490 6.871834 5.376045 28 H 6.249607 5.101712 5.863887 5.883256 4.523655 29 C 8.554249 5.881692 6.791301 6.316472 4.938899 30 H 7.264373 4.118800 5.057902 4.643277 3.522431 31 C 8.915186 6.668519 7.552454 7.132359 5.657760 32 H 8.645412 7.183655 7.985447 7.740401 6.243467 33 H 9.374856 6.491704 7.383167 6.817516 5.536208 34 H 4.820138 3.964556 5.265669 5.795444 4.869405 35 Cl 5.865917 5.480057 6.781400 7.290633 6.282417 36 H 4.248696 1.096252 2.060801 2.823015 3.147352 37 O 10.207369 8.018439 8.888485 8.411900 6.931612 38 C 11.187726 8.711191 9.589084 9.017591 7.605400 39 H 12.116475 9.752784 10.622751 10.044060 8.611462 40 H 11.348738 8.588403 9.352454 8.638949 7.269192 41 H 11.039400 8.579027 9.564246 9.083327 7.735179 11 12 13 14 15 11 C 0.000000 12 C 1.513004 0.000000 13 O 2.421425 1.533162 0.000000 14 H 4.147513 4.674457 4.495776 0.000000 15 H 4.906277 3.952650 2.689759 4.950830 0.000000 16 H 6.184834 5.597118 4.570402 4.286213 2.479236 17 H 2.200002 3.116382 4.458024 5.586767 6.948222 18 H 2.181761 2.660685 4.011714 4.562194 6.069646 19 H 3.349602 4.529438 5.516696 4.161333 7.458861 20 H 1.086907 2.128367 2.767573 4.897334 5.391758 21 H 5.898332 5.860125 5.234313 2.478417 4.292641 22 H 2.787333 4.266875 5.068286 4.481503 7.303837 23 H 2.155935 1.088479 2.067236 4.408083 3.834203 24 C 2.573879 1.495295 2.474358 6.167742 4.752008 25 C 3.788456 2.491393 3.295130 6.948505 4.945870 26 C 3.048695 2.543130 3.319462 7.031020 5.753850 27 C 4.954334 3.774268 4.491262 8.318814 6.025458 28 H 4.070426 2.675811 3.370303 6.624995 4.542767 29 C 4.419522 3.818026 4.518285 8.398622 6.717514 30 H 2.767199 2.784635 3.440626 6.804184 6.033212 31 C 5.220684 4.303078 5.000205 8.975195 6.831845 32 H 5.893973 4.638979 5.290619 9.015399 6.469267 33 H 5.054601 4.679051 5.310734 9.115710 7.567489 34 H 3.524939 2.353535 1.231286 5.541782 2.360878 35 Cl 4.987515 3.723745 2.750353 6.898383 2.730706 36 H 2.162568 3.233056 3.110239 3.194556 4.981225 37 O 6.560779 5.652446 6.293372 10.322749 7.957439 38 C 7.237339 6.533367 7.135525 11.182245 8.955118 39 H 8.277155 7.513383 8.096253 12.180595 9.771500 40 H 7.072557 6.567329 7.335022 11.135078 9.387447 41 H 7.180306 6.505970 6.908786 11.089970 8.689432 16 17 18 19 20 16 H 0.000000 17 H 8.160381 0.000000 18 H 6.977953 1.767847 0.000000 19 H 7.834102 2.733084 2.435006 0.000000 20 H 6.859165 2.381061 3.031717 3.911628 0.000000 21 H 2.475957 7.609295 6.357687 6.485678 6.675792 22 H 7.991679 2.447580 3.055563 1.777691 2.862533 23 H 5.200069 3.466434 2.428092 4.471519 3.039634 24 C 6.728055 3.403058 3.385119 5.490959 2.732165 25 C 6.946051 4.384937 4.052811 6.393167 4.105629 26 C 7.829493 3.476410 4.105108 5.920968 2.689641 27 C 8.150076 5.234682 5.166677 7.500771 5.084505 28 H 6.342673 4.800459 4.054987 6.431832 4.619326 29 C 8.929544 4.502131 5.216253 7.107985 4.028439 30 H 7.999430 3.210918 4.159339 5.577726 2.059897 31 C 9.070744 5.299383 5.681342 7.832516 5.062474 32 H 8.531894 6.131894 5.899382 8.296359 6.109956 33 H 9.799342 4.965470 5.948961 7.626333 4.470979 34 H 4.688742 5.389312 4.970171 6.682795 3.737390 35 Cl 5.201759 6.708743 6.318370 8.165665 5.107838 36 H 5.749788 3.868684 3.878994 3.803748 2.227543 37 O 10.244268 6.487767 6.930144 9.077507 6.356930 38 C 11.296587 7.026704 7.763875 9.720293 6.838305 39 H 12.127341 8.025530 8.710604 10.714951 7.910659 40 H 11.656502 6.565247 7.480673 9.293285 6.625740 41 H 11.090551 7.208656 8.005799 9.875834 6.671905 21 22 23 24 25 21 H 0.000000 22 H 6.874818 0.000000 23 H 5.404338 4.629963 0.000000 24 C 7.269756 5.137238 2.123641 0.000000 25 C 7.738317 6.316148 2.571995 1.400405 0.000000 26 C 8.330519 5.222096 3.397466 1.392975 2.393713 27 C 9.085725 7.350765 3.945390 2.424794 1.379991 28 H 7.177433 6.600240 2.317622 2.149662 1.081770 29 C 9.608896 6.436023 4.539874 2.428115 2.775280 30 H 8.304826 4.595810 3.785144 2.154312 3.384086 31 C 9.948870 7.416389 4.762277 2.809275 2.406492 32 H 9.596142 8.290536 4.626243 3.408576 2.148379 33 H 10.435252 6.775648 5.487596 3.396376 3.853893 34 H 5.879349 6.240122 2.765118 2.668233 3.102555 35 Cl 6.865538 7.723321 4.029235 3.592137 3.574240 36 H 5.092729 2.828057 3.771375 4.450365 5.686157 37 O 11.237219 8.663098 6.069684 4.160587 3.607509 38 C 12.240470 9.107638 7.103129 5.057226 4.798075 39 H 13.162356 10.157168 8.019634 6.024186 5.609653 40 H 12.393250 8.659744 7.165316 5.132344 5.043484 41 H 12.110131 9.100264 7.191314 5.091198 5.014806 26 27 28 29 30 26 C 0.000000 27 C 2.773016 0.000000 28 H 3.376722 2.128004 0.000000 29 C 1.390861 2.413207 3.857025 0.000000 30 H 1.080335 3.852977 4.285676 2.123520 0.000000 31 C 2.409709 1.398669 3.382425 1.395606 3.375724 32 H 3.854021 1.081082 2.465663 3.386623 4.933856 33 H 2.137914 3.398467 4.935654 1.078764 2.426302 34 H 3.469880 4.095012 3.174903 4.389532 3.818422 35 Cl 4.230045 4.169616 3.625678 4.753067 4.740784 36 H 4.754531 6.869949 5.880788 6.124843 4.173540 37 O 3.679015 2.334895 4.461881 2.433811 4.550432 38 C 4.222745 3.651093 5.744123 2.833329 4.851090 39 H 5.275491 4.348731 6.476043 3.892478 5.933792 40 H 4.167490 4.026286 6.030291 2.829960 4.661609 41 H 4.137109 4.011877 5.999874 2.816471 4.634970 31 32 33 34 35 31 C 0.000000 32 H 2.141199 0.000000 33 H 2.158149 4.286225 0.000000 34 H 4.647325 4.780001 5.209644 0.000000 35 Cl 4.716542 4.626605 5.531085 1.519984 0.000000 36 H 7.065125 7.813944 6.593506 4.269817 5.729680 37 O 1.354104 2.529057 2.723704 5.826240 5.652442 38 C 2.393133 3.953822 2.540696 6.715602 6.553871 39 H 3.258660 4.412363 3.620181 7.599274 7.298623 40 H 2.723718 4.451322 2.335888 7.091373 7.144687 41 H 2.711720 4.443980 2.343939 6.431343 6.196016 36 37 38 39 40 36 H 0.000000 37 O 8.390745 0.000000 38 C 8.943247 1.426384 0.000000 39 H 10.008424 2.015035 1.085780 0.000000 40 H 8.808436 2.084229 1.090994 1.777902 0.000000 41 H 8.692902 2.085157 1.091191 1.777860 1.783736 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4317221 0.1606247 0.1246155 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1937.6607614719 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1937.5682779759 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54179 LenP2D= 110178. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.67D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001582 0.003535 -0.000127 Rot= 1.000000 -0.000337 0.000060 -0.000063 Ang= -0.04 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26142912. Iteration 1 A*A^-1 deviation from unit magnitude is 1.11D-14 for 2948. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2930 2570. Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 2948. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2931 708. Error on total polarization charges = 0.01933 SCF Done: E(RB3LYP) = -1383.69085419 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.48671181D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54179 LenP2D= 110178. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 39 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 42 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 120 vectors produced by pass 0 Test12= 7.35D-14 1.00D-09 XBig12= 1.16D-01 1.18D-01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 7.35D-14 1.00D-09 XBig12= 2.73D-02 4.67D-02. 120 vectors produced by pass 2 Test12= 7.35D-14 1.00D-09 XBig12= 3.43D-04 1.86D-03. 120 vectors produced by pass 3 Test12= 7.35D-14 1.00D-09 XBig12= 2.00D-06 1.44D-04. 120 vectors produced by pass 4 Test12= 7.35D-14 1.00D-09 XBig12= 5.69D-09 5.32D-06. 118 vectors produced by pass 5 Test12= 7.35D-14 1.00D-09 XBig12= 1.22D-11 2.37D-07. 47 vectors produced by pass 6 Test12= 7.35D-14 1.00D-09 XBig12= 2.05D-14 9.75D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 765 with 126 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.46222 -19.21211 -19.16997 -19.14115 -10.26396 Alpha occ. eigenvalues -- -10.25315 -10.24904 -10.24149 -10.22558 -10.22297 Alpha occ. eigenvalues -- -10.19870 -10.19697 -10.19282 -10.19201 -10.18975 Alpha occ. eigenvalues -- -10.18966 -10.18777 -10.18648 -10.18391 -10.18341 Alpha occ. eigenvalues -- -10.18202 -10.18110 -9.39612 -7.15406 -7.15074 Alpha occ. eigenvalues -- -7.15068 -1.10428 -1.07995 -1.05572 -0.88065 Alpha occ. eigenvalues -- -0.87316 -0.83362 -0.79559 -0.78316 -0.77109 Alpha occ. eigenvalues -- -0.76668 -0.75877 -0.74122 -0.71527 -0.68047 Alpha occ. eigenvalues -- -0.64540 -0.63905 -0.62889 -0.60791 -0.60084 Alpha occ. eigenvalues -- -0.57362 -0.56032 -0.54969 -0.53078 -0.52461 Alpha occ. eigenvalues -- -0.51427 -0.49407 -0.48871 -0.48475 -0.47853 Alpha occ. eigenvalues -- -0.47170 -0.46125 -0.45831 -0.44856 -0.44680 Alpha occ. eigenvalues -- -0.43875 -0.42660 -0.42293 -0.40464 -0.39692 Alpha occ. eigenvalues -- -0.39288 -0.38972 -0.37670 -0.37351 -0.37222 Alpha occ. eigenvalues -- -0.36514 -0.35636 -0.34738 -0.34189 -0.33791 Alpha occ. eigenvalues -- -0.33183 -0.30805 -0.28981 -0.28718 -0.27603 Alpha occ. eigenvalues -- -0.27034 -0.26782 -0.26017 -0.24009 Alpha virt. eigenvalues -- -0.03654 -0.03019 -0.02553 -0.01745 0.03361 Alpha virt. eigenvalues -- 0.04629 0.04691 0.05169 0.05733 0.05990 Alpha virt. eigenvalues -- 0.06942 0.07770 0.08415 0.08730 0.09066 Alpha virt. eigenvalues -- 0.09674 0.10207 0.10370 0.10833 0.11430 Alpha virt. eigenvalues -- 0.11735 0.12058 0.12328 0.12526 0.13366 Alpha virt. eigenvalues -- 0.13661 0.14047 0.14616 0.15283 0.15561 Alpha virt. eigenvalues -- 0.15922 0.17097 0.17295 0.17705 0.18403 Alpha virt. eigenvalues -- 0.18826 0.19292 0.19632 0.19814 0.20497 Alpha virt. eigenvalues -- 0.20765 0.21088 0.21806 0.22099 0.22586 Alpha virt. eigenvalues -- 0.22756 0.23259 0.23480 0.24055 0.24451 Alpha virt. eigenvalues -- 0.24840 0.25327 0.26262 0.26528 0.26717 Alpha virt. eigenvalues -- 0.27475 0.28240 0.28829 0.29293 0.29355 Alpha virt. eigenvalues -- 0.29839 0.30877 0.31284 0.31659 0.31923 Alpha virt. eigenvalues -- 0.32278 0.32749 0.33430 0.33923 0.34069 Alpha virt. eigenvalues -- 0.34480 0.34905 0.35595 0.36008 0.36380 Alpha virt. eigenvalues -- 0.36677 0.36872 0.37013 0.38042 0.38363 Alpha virt. eigenvalues -- 0.38963 0.39042 0.39300 0.39644 0.39842 Alpha virt. eigenvalues -- 0.40032 0.40783 0.41082 0.41539 0.41685 Alpha virt. eigenvalues -- 0.41928 0.42418 0.43080 0.43296 0.43544 Alpha virt. eigenvalues -- 0.43636 0.43979 0.44502 0.44745 0.45195 Alpha virt. eigenvalues -- 0.45694 0.45824 0.46222 0.46464 0.46941 Alpha virt. eigenvalues -- 0.47230 0.47420 0.48447 0.48796 0.49106 Alpha virt. eigenvalues -- 0.49395 0.49880 0.50415 0.50887 0.51407 Alpha virt. eigenvalues -- 0.52031 0.52729 0.53093 0.53720 0.54350 Alpha virt. eigenvalues -- 0.55326 0.56485 0.57358 0.58506 0.59112 Alpha virt. eigenvalues -- 0.60154 0.60238 0.60902 0.61361 0.61608 Alpha virt. eigenvalues -- 0.62018 0.62427 0.63114 0.63412 0.63871 Alpha virt. eigenvalues -- 0.64475 0.64702 0.65145 0.66024 0.66664 Alpha virt. eigenvalues -- 0.66934 0.67306 0.67317 0.68606 0.69655 Alpha virt. eigenvalues -- 0.70319 0.70559 0.70734 0.71193 0.71869 Alpha virt. eigenvalues -- 0.72060 0.72881 0.73527 0.73920 0.74443 Alpha virt. eigenvalues -- 0.75046 0.75955 0.76163 0.77286 0.78389 Alpha virt. eigenvalues -- 0.78807 0.79051 0.80050 0.80770 0.81151 Alpha virt. eigenvalues -- 0.81371 0.82238 0.82777 0.83065 0.83832 Alpha virt. eigenvalues -- 0.84379 0.85417 0.85949 0.86771 0.87036 Alpha virt. eigenvalues -- 0.87465 0.87528 0.87749 0.88919 0.89294 Alpha virt. eigenvalues -- 0.90626 0.91069 0.92406 0.92961 0.93169 Alpha virt. eigenvalues -- 0.93723 0.94717 0.95137 0.95581 0.96375 Alpha virt. eigenvalues -- 0.96833 0.97135 0.97486 0.98807 0.99055 Alpha virt. eigenvalues -- 0.99463 0.99707 1.00379 1.01485 1.01730 Alpha virt. eigenvalues -- 1.02064 1.03307 1.04010 1.04251 1.04786 Alpha virt. eigenvalues -- 1.05550 1.05965 1.06373 1.07006 1.07323 Alpha virt. eigenvalues -- 1.07702 1.08014 1.08624 1.10025 1.10134 Alpha virt. eigenvalues -- 1.11203 1.12574 1.13058 1.13307 1.14450 Alpha virt. eigenvalues -- 1.15367 1.15815 1.15961 1.16491 1.16996 Alpha virt. eigenvalues -- 1.17434 1.18916 1.19112 1.19421 1.20302 Alpha virt. eigenvalues -- 1.20608 1.21495 1.22039 1.22920 1.23569 Alpha virt. eigenvalues -- 1.24153 1.24505 1.25330 1.25759 1.26469 Alpha virt. eigenvalues -- 1.26857 1.27949 1.28733 1.29131 1.29780 Alpha virt. eigenvalues -- 1.30526 1.31059 1.31321 1.32413 1.32631 Alpha virt. eigenvalues -- 1.33518 1.33550 1.33746 1.34377 1.35217 Alpha virt. eigenvalues -- 1.36071 1.37233 1.37460 1.37904 1.38161 Alpha virt. eigenvalues -- 1.39303 1.39628 1.39763 1.40326 1.40635 Alpha virt. eigenvalues -- 1.40920 1.41732 1.42188 1.42498 1.43145 Alpha virt. eigenvalues -- 1.43405 1.43923 1.45220 1.46314 1.46536 Alpha virt. eigenvalues -- 1.46951 1.47902 1.48479 1.48940 1.49505 Alpha virt. eigenvalues -- 1.50148 1.51282 1.51755 1.52069 1.52594 Alpha virt. eigenvalues -- 1.53048 1.53924 1.54557 1.54704 1.55726 Alpha virt. eigenvalues -- 1.56307 1.56704 1.57006 1.58646 1.59933 Alpha virt. eigenvalues -- 1.60121 1.61090 1.61554 1.62090 1.63204 Alpha virt. eigenvalues -- 1.63597 1.63696 1.64764 1.65965 1.66736 Alpha virt. eigenvalues -- 1.67391 1.67614 1.68789 1.69070 1.69280 Alpha virt. eigenvalues -- 1.69594 1.71735 1.72610 1.73627 1.74843 Alpha virt. eigenvalues -- 1.75263 1.76023 1.77659 1.78425 1.78811 Alpha virt. eigenvalues -- 1.79433 1.79996 1.80814 1.81697 1.82786 Alpha virt. eigenvalues -- 1.84540 1.86034 1.86523 1.87011 1.87617 Alpha virt. eigenvalues -- 1.88571 1.89429 1.90127 1.90787 1.91432 Alpha virt. eigenvalues -- 1.93371 1.93870 1.94388 1.95177 1.96794 Alpha virt. eigenvalues -- 1.97197 1.98956 1.99409 2.00166 2.01170 Alpha virt. eigenvalues -- 2.01768 2.02005 2.02971 2.03592 2.04297 Alpha virt. eigenvalues -- 2.05492 2.06888 2.07851 2.09032 2.10333 Alpha virt. eigenvalues -- 2.11759 2.12234 2.12916 2.13598 2.14414 Alpha virt. eigenvalues -- 2.14528 2.15236 2.15704 2.16079 2.16844 Alpha virt. eigenvalues -- 2.17448 2.18346 2.19489 2.19988 2.21802 Alpha virt. eigenvalues -- 2.22683 2.22824 2.24091 2.24582 2.24920 Alpha virt. eigenvalues -- 2.26079 2.26830 2.27484 2.28339 2.29020 Alpha virt. eigenvalues -- 2.31212 2.33238 2.33498 2.34453 2.35097 Alpha virt. eigenvalues -- 2.36432 2.37442 2.37980 2.39231 2.40012 Alpha virt. eigenvalues -- 2.40314 2.41790 2.42132 2.42590 2.44084 Alpha virt. eigenvalues -- 2.45645 2.46161 2.47919 2.49629 2.50369 Alpha virt. eigenvalues -- 2.52670 2.55279 2.55636 2.56050 2.56684 Alpha virt. eigenvalues -- 2.57363 2.58394 2.60339 2.60434 2.62836 Alpha virt. eigenvalues -- 2.63071 2.64615 2.65151 2.65393 2.66381 Alpha virt. eigenvalues -- 2.67711 2.69035 2.69353 2.69947 2.70871 Alpha virt. eigenvalues -- 2.71296 2.71612 2.72174 2.72556 2.73637 Alpha virt. eigenvalues -- 2.75196 2.75464 2.75907 2.76637 2.77571 Alpha virt. eigenvalues -- 2.77814 2.78312 2.78571 2.79189 2.79406 Alpha virt. eigenvalues -- 2.79610 2.80021 2.80906 2.81938 2.82436 Alpha virt. eigenvalues -- 2.83652 2.84488 2.84940 2.85960 2.86090 Alpha virt. eigenvalues -- 2.86759 2.87055 2.87522 2.88576 2.89294 Alpha virt. eigenvalues -- 2.90031 2.90364 2.91132 2.92392 2.92967 Alpha virt. eigenvalues -- 2.93831 2.94338 2.95148 2.95893 2.96574 Alpha virt. eigenvalues -- 2.97280 2.98006 2.98468 2.99351 2.99454 Alpha virt. eigenvalues -- 3.00989 3.01065 3.01392 3.02319 3.02767 Alpha virt. eigenvalues -- 3.02945 3.03468 3.04187 3.04301 3.04697 Alpha virt. eigenvalues -- 3.05199 3.05630 3.06338 3.06945 3.07124 Alpha virt. eigenvalues -- 3.07645 3.08811 3.09012 3.09347 3.10771 Alpha virt. eigenvalues -- 3.11214 3.11525 3.12473 3.12879 3.13287 Alpha virt. eigenvalues -- 3.13888 3.14557 3.15423 3.15875 3.16353 Alpha virt. eigenvalues -- 3.16601 3.17139 3.17919 3.18804 3.19003 Alpha virt. eigenvalues -- 3.19791 3.20236 3.20938 3.21553 3.21983 Alpha virt. eigenvalues -- 3.22296 3.22953 3.23470 3.23972 3.25746 Alpha virt. eigenvalues -- 3.25919 3.26241 3.26834 3.27506 3.28716 Alpha virt. eigenvalues -- 3.29098 3.29488 3.29742 3.30005 3.30178 Alpha virt. eigenvalues -- 3.30928 3.31526 3.31781 3.32280 3.32845 Alpha virt. eigenvalues -- 3.33757 3.34386 3.35128 3.35394 3.36809 Alpha virt. eigenvalues -- 3.37405 3.37857 3.38229 3.39097 3.39772 Alpha virt. eigenvalues -- 3.40140 3.40910 3.41303 3.42410 3.43211 Alpha virt. eigenvalues -- 3.43665 3.44123 3.44942 3.45418 3.46258 Alpha virt. eigenvalues -- 3.47293 3.47575 3.47984 3.48451 3.48624 Alpha virt. eigenvalues -- 3.49417 3.50403 3.50954 3.51703 3.52721 Alpha virt. eigenvalues -- 3.53200 3.54013 3.54539 3.54841 3.55157 Alpha virt. eigenvalues -- 3.55907 3.56628 3.57518 3.58387 3.58912 Alpha virt. eigenvalues -- 3.59257 3.59524 3.60520 3.61526 3.62210 Alpha virt. eigenvalues -- 3.62467 3.63986 3.64796 3.65827 3.66028 Alpha virt. eigenvalues -- 3.66536 3.67479 3.68302 3.69357 3.69548 Alpha virt. eigenvalues -- 3.70226 3.71688 3.72205 3.72962 3.73707 Alpha virt. eigenvalues -- 3.74335 3.75223 3.75860 3.76306 3.77350 Alpha virt. eigenvalues -- 3.77817 3.78255 3.78730 3.79689 3.79860 Alpha virt. eigenvalues -- 3.80731 3.80875 3.81101 3.82568 3.83208 Alpha virt. eigenvalues -- 3.83939 3.84172 3.84339 3.85104 3.85435 Alpha virt. eigenvalues -- 3.86365 3.86509 3.87092 3.88281 3.88434 Alpha virt. eigenvalues -- 3.89447 3.90806 3.91240 3.91719 3.92634 Alpha virt. eigenvalues -- 3.93124 3.93284 3.95043 3.95246 3.95716 Alpha virt. eigenvalues -- 3.97076 3.97967 3.98544 3.99263 4.00243 Alpha virt. eigenvalues -- 4.00419 4.01505 4.02094 4.02594 4.03729 Alpha virt. eigenvalues -- 4.04036 4.04162 4.05579 4.06452 4.07098 Alpha virt. eigenvalues -- 4.07937 4.08330 4.09858 4.10456 4.11176 Alpha virt. eigenvalues -- 4.11569 4.12488 4.13307 4.13403 4.13871 Alpha virt. eigenvalues -- 4.15447 4.15499 4.16150 4.16627 4.17228 Alpha virt. eigenvalues -- 4.17999 4.18882 4.19632 4.20845 4.21077 Alpha virt. eigenvalues -- 4.22115 4.22575 4.23197 4.23548 4.24451 Alpha virt. eigenvalues -- 4.24974 4.25026 4.25508 4.25936 4.26381 Alpha virt. eigenvalues -- 4.26830 4.26969 4.28957 4.29647 4.30235 Alpha virt. eigenvalues -- 4.30927 4.31960 4.33132 4.33765 4.34122 Alpha virt. eigenvalues -- 4.35632 4.35727 4.36657 4.37631 4.39448 Alpha virt. eigenvalues -- 4.39546 4.40542 4.41511 4.42104 4.43222 Alpha virt. eigenvalues -- 4.45485 4.46346 4.47047 4.47406 4.48061 Alpha virt. eigenvalues -- 4.49574 4.51367 4.51951 4.52921 4.53741 Alpha virt. eigenvalues -- 4.54672 4.55459 4.56546 4.56924 4.57020 Alpha virt. eigenvalues -- 4.58531 4.59430 4.60032 4.61808 4.62964 Alpha virt. eigenvalues -- 4.64390 4.66042 4.66361 4.67191 4.68179 Alpha virt. eigenvalues -- 4.69315 4.69941 4.71317 4.71797 4.72925 Alpha virt. eigenvalues -- 4.73444 4.73806 4.74437 4.74518 4.75496 Alpha virt. eigenvalues -- 4.75701 4.76132 4.77086 4.78082 4.78670 Alpha virt. eigenvalues -- 4.79803 4.80389 4.82544 4.84020 4.85347 Alpha virt. eigenvalues -- 4.86449 4.87942 4.89815 4.91383 4.91907 Alpha virt. eigenvalues -- 4.92902 4.93565 4.95795 4.97355 4.97716 Alpha virt. eigenvalues -- 4.97953 4.98855 5.00058 5.01291 5.01688 Alpha virt. eigenvalues -- 5.02512 5.04208 5.04310 5.05697 5.06689 Alpha virt. eigenvalues -- 5.08587 5.10031 5.11332 5.12114 5.14651 Alpha virt. eigenvalues -- 5.15044 5.15705 5.17397 5.18405 5.19121 Alpha virt. eigenvalues -- 5.19392 5.20469 5.22486 5.23068 5.24289 Alpha virt. eigenvalues -- 5.26068 5.26230 5.27683 5.29826 5.29964 Alpha virt. eigenvalues -- 5.32172 5.33290 5.33835 5.34692 5.35485 Alpha virt. eigenvalues -- 5.36598 5.38416 5.40718 5.41381 5.41979 Alpha virt. eigenvalues -- 5.42466 5.44581 5.44903 5.48154 5.48202 Alpha virt. eigenvalues -- 5.50676 5.52968 5.54200 5.54740 5.55795 Alpha virt. eigenvalues -- 5.57364 5.57598 5.58263 5.61265 5.63276 Alpha virt. eigenvalues -- 5.63761 5.66385 5.68130 5.70312 5.71634 Alpha virt. eigenvalues -- 5.72203 5.72701 5.74415 5.77028 5.80296 Alpha virt. eigenvalues -- 5.80481 5.84429 5.86285 5.86863 5.87403 Alpha virt. eigenvalues -- 5.90751 5.93559 5.96522 5.99736 6.01951 Alpha virt. eigenvalues -- 6.02722 6.05701 6.08247 6.09741 6.16480 Alpha virt. eigenvalues -- 6.26283 6.28509 6.29960 6.36543 6.37017 Alpha virt. eigenvalues -- 6.40079 6.49471 6.69985 6.74706 6.78701 Alpha virt. eigenvalues -- 6.81757 6.86369 6.88139 6.93038 6.93403 Alpha virt. eigenvalues -- 6.93939 7.04875 7.07403 7.30298 7.31800 Alpha virt. eigenvalues -- 7.36245 7.39733 7.44656 7.49183 7.65753 Alpha virt. eigenvalues -- 8.09857 8.11640 8.14707 8.20634 8.40585 Alpha virt. eigenvalues -- 10.75528 10.80096 11.17863 22.58767 22.70601 Alpha virt. eigenvalues -- 22.98024 23.02842 23.12638 23.13077 23.19479 Alpha virt. eigenvalues -- 23.20292 23.21465 23.22863 23.26839 23.28854 Alpha virt. eigenvalues -- 23.30369 23.41196 23.49880 23.57688 24.01090 Alpha virt. eigenvalues -- 24.03754 25.30494 44.33349 44.43857 44.59351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.361872 0.156606 0.020662 -0.140233 0.055877 0.387261 2 C 0.156606 5.708465 0.223386 0.076094 -0.138900 0.043200 3 C 0.020662 0.223386 5.264202 0.308186 0.058851 -0.106859 4 C -0.140233 0.076094 0.308186 5.211881 0.352813 0.032558 5 C 0.055877 -0.138900 0.058851 0.352813 5.036247 0.415279 6 C 0.387261 0.043200 -0.106859 0.032558 0.415279 5.003102 7 C -0.106314 0.210363 -0.071470 -0.000401 -0.005829 0.007921 8 O 0.033105 -0.110778 -0.004239 -0.000526 0.000449 -0.000426 9 C -0.001623 0.001758 0.000252 -0.000190 0.000042 -0.000098 10 C 0.000011 0.007163 0.005693 0.000838 -0.000110 0.000070 11 C 0.063971 0.095456 -0.097944 -0.004887 0.002193 -0.002937 12 C -0.025223 -0.055474 -0.011830 -0.000159 -0.000955 0.002053 13 O 0.004615 -0.088498 0.283420 -0.057385 0.009073 -0.001295 14 H 0.441253 -0.054816 0.006332 -0.002556 0.009983 -0.033425 15 H -0.003773 0.014831 -0.056526 0.418889 -0.034897 0.010449 16 H 0.005017 0.000234 0.003853 -0.026303 0.415595 -0.028518 17 H -0.000231 -0.000742 -0.000165 0.000010 -0.000003 0.000006 18 H 0.000526 -0.001980 0.000634 -0.000091 0.000013 -0.000020 19 H -0.000666 0.001614 -0.000006 0.000012 -0.000005 0.000002 20 H -0.001605 -0.002752 0.004705 0.000229 -0.000032 0.000072 21 H -0.039608 0.011417 -0.001638 0.008548 -0.034832 0.425421 22 H 0.000061 -0.002658 0.000171 -0.000010 -0.000001 0.000011 23 H -0.005347 -0.016160 0.014969 0.009057 -0.001644 0.000858 24 C 0.000343 0.000423 0.009473 -0.001958 0.000294 -0.000113 25 C -0.000139 0.001222 -0.003614 0.000488 -0.000061 0.000041 26 C -0.000208 -0.005391 0.008833 0.000430 -0.000025 0.000003 27 C 0.000002 -0.000163 -0.000232 0.000052 0.000011 -0.000002 28 H -0.000045 0.000098 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0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 0.000000 -0.000000 0.000000 10 C 0.000001 -0.000000 0.000000 -0.000001 0.000000 11 C -0.000002 0.000001 -0.000000 0.000002 -0.000002 12 C 0.000019 0.000010 -0.000000 -0.000008 0.000010 13 O -0.000000 0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000001 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 0.000000 0.000001 -0.000001 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.002942 0.001070 -0.000095 0.000378 0.000280 25 C 0.002086 -0.000837 0.000167 -0.000437 -0.000344 26 C 0.018047 -0.005933 0.000594 -0.002592 -0.002693 27 C -0.055349 0.001477 -0.001351 0.003343 0.002384 28 H -0.000149 0.000028 0.000000 -0.000002 -0.000003 29 C -0.100624 -0.010594 -0.001487 0.007876 0.007348 30 H -0.000055 -0.000105 0.000002 -0.000030 -0.000010 31 C 0.390689 -0.064953 0.004113 -0.010755 -0.007544 32 H 0.012084 -0.000478 -0.000264 0.000215 0.000165 33 H -0.010514 0.003824 -0.000711 0.003151 0.001691 34 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000025 -0.000022 -0.000000 0.000000 0.000005 36 H -0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.909883 0.248524 -0.029088 -0.043718 -0.043745 38 C 0.248524 4.747574 0.405289 0.408520 0.409212 39 H -0.029088 0.405289 0.535932 -0.021482 -0.020810 40 H -0.043718 0.408520 -0.021482 0.578745 -0.041912 41 H -0.043745 0.409212 -0.020810 -0.041912 0.576478 Mulliken charges: 1 1 C -0.200274 2 C -0.017457 3 C 0.123233 4 C -0.157751 5 C -0.134561 6 C -0.155274 7 C 0.148566 8 O -0.357365 9 C 0.015018 10 C -0.206049 11 C 0.071622 12 C 0.143653 13 O -0.207330 14 H 0.147320 15 H 0.127780 16 H 0.155030 17 H 0.093173 18 H 0.084256 19 H 0.100067 20 H 0.083628 21 H 0.151781 22 H 0.081078 23 H 0.136658 24 C -0.068316 25 C -0.110732 26 C -0.179655 27 C -0.203967 28 H 0.135547 29 C -0.207492 30 H 0.143733 31 C 0.263073 32 H 0.134589 33 H 0.138643 34 H 0.257131 35 Cl -0.552875 36 H 0.093862 37 O -0.295123 38 C -0.142606 39 H 0.129192 40 H 0.118705 41 H 0.119492 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.052954 2 C -0.017457 3 C 0.123233 4 C -0.029971 5 C 0.020469 6 C -0.003493 7 C 0.242427 8 O -0.357365 9 C 0.196163 10 C -0.028621 11 C 0.155250 12 C 0.280311 13 O 0.049800 24 C -0.068316 25 C 0.024815 26 C -0.035923 27 C -0.069379 29 C -0.068848 31 C 0.263073 35 Cl -0.552875 37 O -0.295123 38 C 0.224783 APT charges: 1 1 C -0.761926 2 C -0.294684 3 C -0.267850 4 C -0.415205 5 C -0.697218 6 C -0.740143 7 C -0.346481 8 O -0.240968 9 C -1.038900 10 C -0.556365 11 C -0.077611 12 C -0.208532 13 O -0.242712 14 H 0.738409 15 H 0.373611 16 H 1.052635 17 H 0.351310 18 H 0.240354 19 H 0.721582 20 H 0.270566 21 H 1.195461 22 H 0.471450 23 H 0.333271 24 C -0.326649 25 C -0.562661 26 C -0.564555 27 C -0.606192 28 H 0.330201 29 C -0.560203 30 H 0.308240 31 C 0.069511 32 H 0.763674 33 H 0.743365 34 H -0.031072 35 Cl -0.252714 36 H 0.446774 37 O 0.136881 38 C -1.353776 39 H 1.175722 40 H 0.252534 41 H 0.170870 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023517 2 C -0.294684 3 C -0.267850 4 C -0.041594 5 C 0.355416 6 C 0.455317 7 C 0.100292 8 O -0.240968 9 C 0.154132 10 C 0.035299 11 C 0.192954 12 C 0.124739 13 O -0.273784 24 C -0.326649 25 C -0.232460 26 C -0.256315 27 C 0.157482 29 C 0.183162 31 C 0.069511 35 Cl -0.252714 37 O 0.136881 38 C 0.245350 Electronic spatial extent (au): = 8516.5617 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1067 Y= 8.2918 Z= 0.2676 Tot= 8.2968 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.3167 YY= -151.6220 ZZ= -134.5289 XY= -14.4774 XZ= 8.7650 YZ= -9.9970 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.8391 YY= -17.4661 ZZ= -0.3730 XY= -14.4774 XZ= 8.7650 YZ= -9.9970 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -147.5008 YYY= 254.1060 ZZZ= 10.8896 XYY= 35.8247 XXY= 44.6841 XXZ= -29.1561 XZZ= -19.8262 YZZ= 62.3806 YYZ= 27.1122 XYZ= 4.1689 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6734.5738 YYYY= -3109.8765 ZZZZ= -513.7665 XXXY= -220.8543 XXXZ= 368.9966 YYYX= -69.7590 YYYZ= -72.9791 ZZZX= -19.1090 ZZZY= -23.0523 XXYY= -1789.7475 XXZZ= -1420.2651 YYZZ= -593.9904 XXYZ= -57.1246 YYXZ= 18.8866 ZZXY= 40.4117 N-N= 1.937568277976D+03 E-N=-7.120623088930D+03 KE= 1.378352270151D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 422.815 7.088 346.638 21.040 -35.542 290.085 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54179 LenP2D= 110178. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000320490 0.000059055 -0.000211755 2 6 0.000243229 0.000350202 0.000244305 3 6 -0.000359989 0.000832431 0.000574763 4 6 -0.000338844 0.000602287 0.000360953 5 6 -0.000289919 0.000146360 -0.000114757 6 6 0.000077675 -0.000101667 -0.000284489 7 6 0.000288388 0.000327135 0.000053128 8 8 -0.000006370 0.000581476 0.000113313 9 6 -0.000368827 0.000260479 0.000212645 10 6 -0.000184368 -0.000155826 -0.000089556 11 6 0.000209636 0.000043073 -0.000165957 12 6 0.000635211 -0.000172924 -0.000148182 13 8 0.001918044 0.002943123 0.001208577 14 1 0.000666757 -0.000151269 -0.000503932 15 1 -0.000585011 0.000777907 0.000645650 16 1 -0.000538610 -0.000022933 -0.000392340 17 1 -0.000417781 -0.000465545 0.000053909 18 1 -0.000176736 -0.000569694 -0.000179322 19 1 -0.000641895 0.000242992 0.000370314 20 1 0.000300923 -0.000267688 -0.000290898 21 1 0.000098253 -0.000432968 -0.000468816 22 1 -0.000492723 0.000367920 0.000281093 23 1 0.000025219 0.001069234 0.000334942 24 6 0.000431207 -0.000253018 -0.000171689 25 6 0.000297438 -0.000152690 -0.000155726 26 6 0.000337287 -0.000474531 -0.000252637 27 6 0.000269514 -0.000021847 -0.000068000 28 1 0.000282542 -0.000190572 -0.000155207 29 6 0.000312074 -0.000223815 -0.000135133 30 1 0.000405948 -0.000768449 -0.000408793 31 6 0.000236783 0.000009138 -0.000022731 32 1 0.000276815 0.000256801 0.000105782 33 1 0.000329053 -0.000009999 -0.000024171 34 1 -0.004377823 -0.005674628 0.000298942 35 17 -0.000637186 0.000376355 -0.000920854 36 1 0.000597615 0.000307133 0.000075847 37 8 0.000171362 0.000275551 0.000146810 38 6 0.000183010 0.000097688 0.000055256 39 1 0.000171742 0.000072993 0.000012899 40 1 0.000088584 0.000097516 -0.000087221 41 1 0.000241283 0.000013212 0.000103039 ------------------------------------------------------------------- Cartesian Forces: Max 0.005674628 RMS 0.000806029 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 40 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09954 NET REACTION COORDINATE UP TO THIS POINT = 0.99823 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.300607 -0.411846 0.157941 2 6 0 2.986517 -0.258329 -0.268019 3 6 0 2.164650 -1.375505 -0.295494 4 6 0 2.632632 -2.646280 0.011313 5 6 0 3.960832 -2.782320 0.404262 6 6 0 4.785152 -1.666300 0.503980 7 6 0 2.429209 1.052647 -0.735669 8 8 0 3.128352 2.130077 -0.122293 9 6 0 2.202363 3.203894 0.037454 10 6 0 0.898819 2.525446 0.442109 11 6 0 0.911622 1.264194 -0.436149 12 6 0 0.275145 0.044380 0.193228 13 8 0 0.814749 -1.142518 -0.589482 14 1 0 4.929960 0.462557 0.225042 15 1 0 1.979309 -3.503864 -0.039641 16 1 0 4.342948 -3.761504 0.658846 17 1 0 0.025870 3.149592 0.267645 18 1 0 0.931916 2.263526 1.500378 19 1 0 2.608551 3.879065 0.786198 20 1 0 0.412157 1.471901 -1.379116 21 1 0 5.803785 -1.771345 0.850177 22 1 0 2.088285 3.745059 -0.908617 23 1 0 0.665622 -0.120324 1.196358 24 6 0 -1.221202 -0.013949 0.229619 25 6 0 -1.843119 -0.677814 1.294307 26 6 0 -2.034091 0.544646 -0.753781 27 6 0 -3.215879 -0.807266 1.358744 28 1 0 -1.236376 -1.110187 2.078723 29 6 0 -3.419368 0.425422 -0.705255 30 1 0 -1.601895 1.088902 -1.580930 31 6 0 -4.017581 -0.267967 0.347602 32 1 0 -3.689931 -1.332290 2.176379 33 1 0 -4.016551 0.869880 -1.486073 34 1 0 0.089638 -2.204445 -0.588603 35 17 0 -0.687451 -3.454186 -0.631063 36 1 0 2.565520 1.109524 -1.822073 37 8 0 -5.351417 -0.465547 0.477530 38 6 0 -6.222042 0.044791 -0.530272 39 1 0 -7.224856 -0.244475 -0.230768 40 1 0 -6.158918 1.132381 -0.589660 41 1 0 -5.993531 -0.389622 -1.504878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389906 0.000000 3 C 2.386745 1.387192 0.000000 4 C 2.792191 2.430138 1.388526 0.000000 5 C 2.407336 2.787791 2.386431 1.391772 0.000000 6 C 1.388591 2.411110 2.755131 2.415868 1.391023 7 C 2.538780 1.499315 2.481868 3.779077 4.283956 8 O 2.813198 2.397047 3.639756 4.803870 5.010182 9 C 4.182191 3.563033 4.591642 5.866034 6.249922 10 C 4.503398 3.551362 4.166991 5.471603 6.127784 11 C 3.827176 2.579058 2.925385 4.295801 5.135976 12 C 4.051386 2.766933 2.413535 3.581967 4.649629 13 O 3.639193 2.366792 1.401052 2.434534 3.684334 14 H 1.079429 2.130670 3.361006 3.871467 3.391246 15 H 3.871439 3.405895 2.151679 1.079296 2.155020 16 H 3.387168 3.869266 3.368788 2.142009 1.081493 17 H 5.565002 4.546020 5.036667 6.360271 7.119703 18 H 4.506421 3.702482 4.241149 5.405177 5.986348 19 H 4.655070 4.286288 5.383086 6.571237 6.807980 20 H 4.585967 3.294779 3.514711 4.880904 5.819960 21 H 2.141722 3.387710 3.835695 3.394910 2.148811 22 H 4.828226 4.152626 5.157706 6.480107 6.916412 23 H 3.791623 2.747726 2.459307 3.413783 4.309530 24 C 5.536590 4.244086 3.686947 4.672137 5.877742 25 C 6.253594 5.093350 4.367661 5.055025 6.237546 26 C 6.471051 5.107567 4.639659 5.704882 6.953335 27 C 7.622063 6.435636 5.657694 6.277151 7.504469 28 H 5.902140 4.905679 4.156234 4.647902 5.710589 29 C 7.813074 6.457094 5.881539 6.824627 8.123299 30 H 6.333675 4.959062 4.681080 5.866689 7.061960 31 C 8.321593 7.031108 6.313494 7.070700 8.365420 32 H 8.292768 7.190511 6.355168 6.810939 7.986061 33 H 8.574422 7.197186 6.683299 7.669237 8.974997 34 H 4.637132 3.504575 2.253604 2.649894 4.038052 35 Cl 5.895683 4.882964 3.545138 3.476825 4.809349 36 H 3.040649 2.112663 2.943894 4.179937 4.695733 37 O 9.657462 8.373764 7.610313 8.289632 9.596394 38 C 10.555012 9.217278 8.509346 9.270406 10.609281 39 H 11.533230 10.211451 9.457603 10.148761 11.487539 40 H 10.599302 9.256161 8.698151 9.588056 10.895968 41 H 10.427594 9.065777 8.306052 9.044447 10.414373 6 7 8 9 10 6 C 0.000000 7 C 3.805242 0.000000 8 O 4.189234 1.423336 0.000000 9 C 5.532381 2.297182 1.426905 0.000000 10 C 5.716481 2.428661 2.333599 1.524226 0.000000 11 C 4.947310 1.561262 2.400448 2.377551 1.536963 12 C 4.833544 2.553320 3.548305 3.704182 2.570331 13 O 4.151398 2.728846 4.034959 4.605412 3.811195 14 H 2.151931 2.743159 2.479326 3.871680 4.533512 15 H 3.397781 4.631270 5.750515 6.711909 6.144276 16 H 2.146953 5.364990 6.065983 7.313345 7.171802 17 H 6.774912 3.343630 3.288899 2.189305 1.087215 18 H 5.593189 2.950936 2.734081 2.153712 1.090703 19 H 5.963918 3.215103 2.038261 1.086951 2.207684 20 H 5.702407 2.158310 3.064395 2.865538 2.159550 21 H 1.080972 4.677350 4.829569 6.195463 6.533577 22 H 6.208972 2.719416 2.075623 1.095866 2.174108 23 H 4.454206 2.866850 3.587224 3.841231 2.761045 24 C 6.235529 3.923635 4.862027 4.702366 3.314840 25 C 6.748014 5.036675 5.882731 5.745717 4.301783 26 C 7.278208 4.492153 5.437203 5.064108 3.735730 27 C 8.092283 6.301814 7.146377 6.869684 5.373818 28 H 6.248830 5.102467 5.864693 5.882431 4.522763 29 C 8.552876 5.882193 6.791047 6.314696 4.936930 30 H 7.261705 4.118930 5.058350 4.643785 3.522771 31 C 8.914477 6.669228 7.552203 7.130057 5.655358 32 H 8.644970 7.184138 7.985040 7.737642 6.240709 33 H 9.373500 6.491867 7.382251 6.814958 5.533502 34 H 4.850895 4.012963 5.314066 5.840007 4.908055 35 Cl 5.868069 5.480516 6.782565 7.288894 6.278849 36 H 4.247645 1.096398 2.060961 2.824201 3.147895 37 O 10.207474 8.019658 8.888393 8.409403 6.929122 38 C 11.187306 8.712182 9.588781 9.015145 7.603015 39 H 12.116176 9.753893 10.622578 10.041696 8.609258 40 H 11.349068 8.589739 9.352391 8.636867 7.267519 41 H 11.038361 8.579882 9.563951 9.081014 7.732584 11 12 13 14 15 11 C 0.000000 12 C 1.512999 0.000000 13 O 2.413537 1.520702 0.000000 14 H 4.150522 4.673669 4.491622 0.000000 15 H 4.902199 3.943151 2.689699 4.950646 0.000000 16 H 6.183095 5.590042 4.567888 4.286660 2.478115 17 H 2.198774 3.116090 4.447382 5.592143 6.941097 18 H 2.179269 2.657931 3.997797 4.566654 6.060650 19 H 3.348321 4.527826 5.506952 4.168497 7.455576 20 H 1.087104 2.128111 2.760578 4.899249 5.385945 21 H 5.899356 5.856133 5.230538 2.478847 4.291855 22 H 2.786118 4.265743 5.060844 4.487217 7.301635 23 H 2.154643 1.088976 2.063091 4.412230 3.834295 24 C 2.574070 1.497926 2.467730 6.169592 4.742919 25 C 3.788729 2.494190 3.290726 6.951141 4.937300 26 C 3.048911 2.545518 3.315027 7.032981 5.745242 27 C 4.954679 3.777695 4.489314 8.321803 6.018065 28 H 4.071383 2.678210 3.365632 6.628224 4.534070 29 C 4.419664 3.821243 4.516590 8.401077 6.710294 30 H 2.767493 2.786026 3.435458 6.805804 6.024458 31 C 5.220998 4.306842 4.999438 8.978149 6.825224 32 H 5.894177 4.642191 5.289437 9.018409 6.462721 33 H 5.054178 4.681897 5.309905 9.117778 7.561227 34 H 3.567962 2.388071 1.285875 5.586020 2.358115 35 Cl 4.985793 3.721023 2.757198 6.901383 2.732006 36 H 2.163351 3.231375 3.107438 3.193716 4.980367 37 O 6.561438 5.656771 6.294315 10.326269 7.952256 38 C 7.237745 6.537346 7.136500 11.185355 8.949628 39 H 8.277713 7.517528 8.097556 12.183891 9.766105 40 H 7.073435 6.572202 7.335339 11.138924 9.382326 41 H 7.180419 6.509088 6.910678 11.092406 8.683985 16 17 18 19 20 16 H 0.000000 17 H 8.158030 0.000000 18 H 6.974547 1.767955 0.000000 19 H 7.835984 2.733362 2.435391 0.000000 20 H 6.855140 2.382370 3.031222 3.912438 0.000000 21 H 2.476164 7.611785 6.359092 6.491591 6.675182 22 H 7.993055 2.447800 3.055387 1.777929 2.863219 23 H 5.202869 3.458922 2.417867 4.465234 3.038502 24 C 6.722215 3.400681 3.381958 5.489294 2.731966 25 C 6.941209 4.381346 4.049045 6.390672 4.105452 26 C 7.823367 3.474550 4.102801 5.919798 2.689790 27 C 8.145750 5.230312 5.162753 7.497566 5.084596 28 H 6.338327 4.797810 4.051902 6.430141 4.619685 29 C 8.924387 4.498589 5.213167 7.105483 4.028621 30 H 7.992759 3.211432 4.158654 5.578187 2.060054 31 C 9.066429 5.294865 5.677576 7.829168 5.062734 32 H 8.528256 6.126803 5.894772 8.292268 6.110005 33 H 9.794469 4.961228 5.945457 7.623017 4.470718 34 H 4.698000 5.422448 5.003602 6.726373 3.774182 35 Cl 5.202233 6.702715 6.313289 8.163873 5.102456 36 H 5.748141 3.870222 3.878023 3.804640 2.228116 37 O 10.240943 6.482939 6.926350 9.073700 6.357642 38 C 11.292515 7.022312 7.760505 9.716693 6.838843 39 H 12.123325 8.021293 8.707460 10.711382 7.911297 40 H 11.653243 6.561686 7.478481 9.290091 6.627031 41 H 11.085760 7.204239 8.002035 9.872514 6.671875 21 22 23 24 25 21 H 0.000000 22 H 6.879608 0.000000 23 H 5.407997 4.625589 0.000000 24 C 7.268011 5.135993 2.122735 0.000000 25 C 7.737455 6.314318 2.571803 1.400377 0.000000 26 C 8.328793 5.221168 3.396127 1.392800 2.392810 27 C 9.085287 7.348383 3.945163 2.425492 1.380355 28 H 7.177070 6.599316 2.318619 2.149686 1.081847 29 C 9.607898 6.433940 4.538845 2.428780 2.774876 30 H 8.302734 4.596151 3.783806 2.153902 3.383261 31 C 9.948465 7.413775 4.761783 2.810370 2.406763 32 H 9.595949 8.287608 4.626030 3.409182 2.148745 33 H 10.434230 6.772675 5.486227 3.396871 3.853527 34 H 5.908396 6.284393 2.803819 2.680683 3.100242 35 Cl 6.867472 7.720807 4.035457 3.586209 3.570834 36 H 5.091826 2.829876 3.772673 4.450943 5.687046 37 O 11.237549 8.660240 6.069650 4.162220 3.608370 38 C 12.240282 9.104760 7.102706 5.058585 4.798563 39 H 13.162267 10.154332 8.019461 6.025692 5.610412 40 H 12.393992 8.657031 7.164739 5.134816 5.045023 41 H 12.109175 9.097629 7.191211 5.091634 5.014420 26 27 28 29 30 26 C 0.000000 27 C 2.772553 0.000000 28 H 3.376077 2.128042 0.000000 29 C 1.391245 2.412678 3.856693 0.000000 30 H 1.080362 3.852541 4.285166 2.123728 0.000000 31 C 2.409900 1.398563 3.382486 1.395405 3.375776 32 H 3.853639 1.081158 2.465522 3.386232 4.933501 33 H 2.138265 3.398070 4.935363 1.078818 2.426424 34 H 3.477788 4.082978 3.173380 4.386677 3.833031 35 Cl 4.221274 4.166349 3.624719 4.745549 4.730549 36 H 4.755707 6.871408 5.881984 6.126513 4.174437 37 O 3.679846 2.335344 4.462392 2.434259 4.551096 38 C 4.223594 3.651219 5.744362 2.833810 4.851784 39 H 5.276391 4.349158 6.476503 3.893024 5.934519 40 H 4.169721 4.027405 6.031650 2.831658 4.663793 41 H 4.136928 4.011248 5.999327 2.816027 4.634466 31 32 33 34 35 31 C 0.000000 32 H 2.141159 0.000000 33 H 2.158022 4.285999 0.000000 34 H 4.636343 4.763499 5.207468 0.000000 35 Cl 4.711639 4.625912 5.523721 1.472251 0.000000 36 H 7.066978 7.815417 6.594997 4.316692 5.729552 37 O 1.354635 2.529400 2.724145 5.810807 5.649205 38 C 2.393351 3.953972 2.541361 6.700729 6.548641 39 H 3.259092 4.412867 3.620884 7.580986 7.293843 40 H 2.724841 4.452131 2.337135 7.083704 7.139696 41 H 2.711247 4.443743 2.344173 6.413898 6.189474 36 37 38 39 40 36 H 0.000000 37 O 8.393265 0.000000 38 C 8.945594 1.426218 0.000000 39 H 10.010845 2.015027 1.085824 0.000000 40 H 8.811083 2.084305 1.091038 1.777853 0.000000 41 H 8.695136 2.085190 1.091233 1.777804 1.783668 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4321090 0.1606582 0.1246681 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1938.1747578836 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1938.0822701983 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54174 LenP2D= 110181. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.69D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000976 0.002620 -0.000053 Rot= 1.000000 -0.000248 0.000040 -0.000032 Ang= -0.03 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26125203. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2939 2894. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 2927. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2950 2904. Error on total polarization charges = 0.01931 SCF Done: E(RB3LYP) = -1383.69174477 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.52782970D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.46962 -19.20486 -19.16945 -19.14035 -10.26080 Alpha occ. eigenvalues -- -10.25077 -10.24830 -10.24026 -10.22536 -10.22231 Alpha occ. eigenvalues -- -10.19683 -10.19509 -10.19192 -10.19115 -10.18891 Alpha occ. eigenvalues -- -10.18850 -10.18686 -10.18544 -10.18341 -10.18238 Alpha occ. eigenvalues -- -10.18089 -10.18067 -9.40358 -7.16183 -7.15803 Alpha occ. eigenvalues -- -7.15797 -1.09954 -1.07935 -1.05476 -0.87946 Alpha occ. eigenvalues -- -0.87166 -0.83186 -0.79487 -0.78243 -0.77912 Alpha occ. eigenvalues -- -0.76610 -0.75756 -0.74029 -0.71418 -0.67885 Alpha occ. eigenvalues -- -0.64374 -0.63706 -0.62754 -0.60686 -0.60002 Alpha occ. eigenvalues -- -0.57159 -0.55794 -0.54887 -0.52786 -0.52226 Alpha occ. eigenvalues -- -0.51264 -0.49324 -0.48743 -0.48350 -0.47815 Alpha occ. eigenvalues -- -0.47020 -0.45968 -0.45765 -0.44727 -0.44535 Alpha occ. eigenvalues -- -0.43797 -0.42584 -0.42213 -0.40370 -0.39630 Alpha occ. eigenvalues -- -0.39232 -0.38793 -0.37538 -0.37314 -0.37259 Alpha occ. eigenvalues -- -0.36421 -0.35520 -0.34673 -0.34124 -0.33768 Alpha occ. eigenvalues -- -0.33073 -0.31172 -0.29474 -0.29246 -0.27520 Alpha occ. eigenvalues -- -0.27020 -0.26694 -0.25820 -0.23941 Alpha virt. eigenvalues -- -0.03450 -0.02927 -0.02486 -0.01610 0.03404 Alpha virt. eigenvalues -- 0.04644 0.04741 0.05306 0.05776 0.06087 Alpha virt. eigenvalues -- 0.07014 0.07791 0.08575 0.08764 0.09096 Alpha virt. eigenvalues -- 0.09709 0.10214 0.10425 0.10840 0.11454 Alpha virt. eigenvalues -- 0.11745 0.12107 0.12364 0.12549 0.13418 Alpha virt. eigenvalues -- 0.13752 0.13938 0.14652 0.15304 0.15514 Alpha virt. eigenvalues -- 0.16102 0.17148 0.17342 0.17708 0.18472 Alpha virt. eigenvalues -- 0.18878 0.19403 0.19701 0.19876 0.20525 Alpha virt. eigenvalues -- 0.20747 0.21111 0.21795 0.22113 0.22608 Alpha virt. eigenvalues -- 0.22820 0.23288 0.23492 0.24100 0.24474 Alpha virt. eigenvalues -- 0.24883 0.25348 0.26310 0.26565 0.26678 Alpha virt. eigenvalues -- 0.27525 0.28266 0.28880 0.29289 0.29398 Alpha virt. eigenvalues -- 0.29895 0.30893 0.31343 0.31678 0.31867 Alpha virt. eigenvalues -- 0.32304 0.32726 0.33463 0.33943 0.34087 Alpha virt. eigenvalues -- 0.34500 0.34946 0.35596 0.36038 0.36383 Alpha virt. eigenvalues -- 0.36632 0.36934 0.37026 0.38052 0.38381 Alpha virt. eigenvalues -- 0.38945 0.39017 0.39383 0.39666 0.39901 Alpha virt. eigenvalues -- 0.40055 0.40799 0.41120 0.41572 0.41692 Alpha virt. eigenvalues -- 0.41959 0.42459 0.43086 0.43247 0.43516 Alpha virt. eigenvalues -- 0.43678 0.43995 0.44464 0.44750 0.45242 Alpha virt. eigenvalues -- 0.45725 0.45795 0.46229 0.46479 0.46974 Alpha virt. eigenvalues -- 0.47268 0.47463 0.48489 0.48844 0.49120 Alpha virt. eigenvalues -- 0.49419 0.49928 0.50488 0.50922 0.51432 Alpha virt. eigenvalues -- 0.52110 0.52789 0.53172 0.53771 0.54358 Alpha virt. eigenvalues -- 0.55296 0.56551 0.57407 0.58525 0.59174 Alpha virt. eigenvalues -- 0.60161 0.60273 0.60983 0.61377 0.61630 Alpha virt. eigenvalues -- 0.62069 0.62487 0.63171 0.63445 0.63922 Alpha virt. eigenvalues -- 0.64552 0.64789 0.65226 0.66055 0.66732 Alpha virt. eigenvalues -- 0.66981 0.67333 0.67399 0.68664 0.69720 Alpha virt. eigenvalues -- 0.70327 0.70635 0.70806 0.71218 0.71904 Alpha virt. eigenvalues -- 0.72134 0.72993 0.73611 0.74016 0.74531 Alpha virt. eigenvalues -- 0.75090 0.76034 0.76260 0.77367 0.78458 Alpha virt. eigenvalues -- 0.78899 0.79140 0.80085 0.80860 0.81224 Alpha virt. eigenvalues -- 0.81463 0.82334 0.82819 0.83144 0.83901 Alpha virt. eigenvalues -- 0.84467 0.85470 0.86134 0.86818 0.87074 Alpha virt. eigenvalues -- 0.87543 0.87593 0.87830 0.89060 0.89386 Alpha virt. eigenvalues -- 0.90674 0.91170 0.92496 0.92991 0.93297 Alpha virt. eigenvalues -- 0.93831 0.94824 0.95211 0.95698 0.96471 Alpha virt. eigenvalues -- 0.96910 0.97213 0.97538 0.98913 0.99121 Alpha virt. eigenvalues -- 0.99527 0.99808 1.00434 1.01536 1.01802 Alpha virt. eigenvalues -- 1.02164 1.03421 1.04012 1.04347 1.04874 Alpha virt. eigenvalues -- 1.05653 1.06051 1.06512 1.07076 1.07415 Alpha virt. eigenvalues -- 1.07824 1.08069 1.08660 1.10134 1.10191 Alpha virt. eigenvalues -- 1.11278 1.12639 1.13149 1.13401 1.14454 Alpha virt. eigenvalues -- 1.15426 1.15911 1.16066 1.16566 1.17107 Alpha virt. eigenvalues -- 1.17625 1.19021 1.19139 1.19488 1.20340 Alpha virt. eigenvalues -- 1.20664 1.21555 1.22125 1.22923 1.23606 Alpha virt. eigenvalues -- 1.24203 1.24588 1.25422 1.25824 1.26539 Alpha virt. eigenvalues -- 1.26913 1.28027 1.28803 1.29169 1.29885 Alpha virt. eigenvalues -- 1.30576 1.31119 1.31416 1.32480 1.32697 Alpha virt. eigenvalues -- 1.33514 1.33626 1.33813 1.34429 1.35266 Alpha virt. eigenvalues -- 1.36123 1.37288 1.37501 1.38012 1.38196 Alpha virt. eigenvalues -- 1.39341 1.39692 1.39866 1.40469 1.40689 Alpha virt. eigenvalues -- 1.40975 1.41746 1.42246 1.42555 1.43204 Alpha virt. eigenvalues -- 1.43470 1.43979 1.45292 1.46310 1.46610 Alpha virt. eigenvalues -- 1.47003 1.47840 1.48554 1.48988 1.49509 Alpha virt. eigenvalues -- 1.50183 1.51358 1.51792 1.52149 1.52587 Alpha virt. eigenvalues -- 1.53070 1.53980 1.54642 1.54830 1.55531 Alpha virt. eigenvalues -- 1.56360 1.56737 1.57028 1.58745 1.60004 Alpha virt. eigenvalues -- 1.60212 1.61046 1.61266 1.62226 1.63222 Alpha virt. eigenvalues -- 1.63705 1.63784 1.64891 1.66078 1.66751 Alpha virt. eigenvalues -- 1.67441 1.67648 1.68864 1.69185 1.69308 Alpha virt. eigenvalues -- 1.69607 1.71728 1.72562 1.73736 1.74953 Alpha virt. eigenvalues -- 1.75390 1.75913 1.77351 1.78507 1.78570 Alpha virt. eigenvalues -- 1.79491 1.79989 1.80801 1.81663 1.82755 Alpha virt. eigenvalues -- 1.84293 1.86046 1.86501 1.86911 1.87712 Alpha virt. eigenvalues -- 1.88591 1.89106 1.90163 1.90946 1.91442 Alpha virt. eigenvalues -- 1.93551 1.94047 1.94555 1.95315 1.96875 Alpha virt. eigenvalues -- 1.97252 1.99037 1.99518 2.00095 2.01379 Alpha virt. eigenvalues -- 2.01868 2.02118 2.02931 2.03700 2.04603 Alpha virt. eigenvalues -- 2.05668 2.07033 2.07990 2.09072 2.10076 Alpha virt. eigenvalues -- 2.11830 2.12107 2.12833 2.13644 2.13990 Alpha virt. eigenvalues -- 2.14361 2.15119 2.15887 2.16056 2.16664 Alpha virt. eigenvalues -- 2.17440 2.18545 2.19538 2.20131 2.22125 Alpha virt. eigenvalues -- 2.22384 2.23012 2.24003 2.24420 2.25268 Alpha virt. eigenvalues -- 2.26132 2.27005 2.27760 2.28079 2.29068 Alpha virt. eigenvalues -- 2.31278 2.33131 2.33457 2.34505 2.35218 Alpha virt. eigenvalues -- 2.36529 2.37689 2.38283 2.39361 2.40334 Alpha virt. eigenvalues -- 2.40449 2.41851 2.42282 2.43027 2.44190 Alpha virt. eigenvalues -- 2.45826 2.46485 2.48163 2.49761 2.50490 Alpha virt. eigenvalues -- 2.52858 2.55431 2.55834 2.56361 2.56882 Alpha virt. eigenvalues -- 2.57527 2.58499 2.60462 2.60712 2.62978 Alpha virt. eigenvalues -- 2.63286 2.64785 2.65255 2.65518 2.66524 Alpha virt. eigenvalues -- 2.67843 2.69143 2.69494 2.70090 2.70971 Alpha virt. eigenvalues -- 2.71408 2.71661 2.72280 2.72679 2.73790 Alpha virt. eigenvalues -- 2.75445 2.75630 2.76066 2.76709 2.77669 Alpha virt. eigenvalues -- 2.77904 2.78426 2.78771 2.79336 2.79535 Alpha virt. eigenvalues -- 2.79775 2.80128 2.81067 2.82152 2.82638 Alpha virt. eigenvalues -- 2.83749 2.84654 2.84993 2.86131 2.86179 Alpha virt. eigenvalues -- 2.86860 2.87024 2.87721 2.88683 2.89287 Alpha virt. eigenvalues -- 2.90228 2.90536 2.91263 2.92372 2.93053 Alpha virt. eigenvalues -- 2.93901 2.94393 2.95238 2.96001 2.96627 Alpha virt. eigenvalues -- 2.97693 2.98034 2.98560 2.99396 2.99557 Alpha virt. eigenvalues -- 3.01139 3.01215 3.01502 3.02352 3.02830 Alpha virt. eigenvalues -- 3.02974 3.03479 3.04319 3.04539 3.04857 Alpha virt. eigenvalues -- 3.05360 3.05695 3.06148 3.07084 3.07193 Alpha virt. eigenvalues -- 3.07708 3.08920 3.09061 3.09399 3.10671 Alpha virt. eigenvalues -- 3.11246 3.11656 3.12535 3.13128 3.13443 Alpha virt. eigenvalues -- 3.13949 3.14671 3.15600 3.16130 3.16559 Alpha virt. eigenvalues -- 3.16682 3.17328 3.18117 3.18794 3.19104 Alpha virt. eigenvalues -- 3.19964 3.20398 3.21165 3.21811 3.22271 Alpha virt. eigenvalues -- 3.22610 3.23230 3.23634 3.24048 3.25772 Alpha virt. eigenvalues -- 3.26065 3.26175 3.27077 3.27588 3.28863 Alpha virt. eigenvalues -- 3.29295 3.29667 3.29909 3.30147 3.30241 Alpha virt. eigenvalues -- 3.31011 3.31597 3.31874 3.32365 3.33029 Alpha virt. eigenvalues -- 3.33950 3.34482 3.35195 3.35433 3.36904 Alpha virt. eigenvalues -- 3.37501 3.37976 3.38233 3.39191 3.39871 Alpha virt. eigenvalues -- 3.40298 3.41024 3.41500 3.42556 3.43327 Alpha virt. eigenvalues -- 3.43774 3.44197 3.44969 3.45434 3.46437 Alpha virt. eigenvalues -- 3.47330 3.47626 3.48116 3.48542 3.48674 Alpha virt. eigenvalues -- 3.49529 3.50485 3.50979 3.51727 3.52810 Alpha virt. eigenvalues -- 3.53244 3.54051 3.54468 3.55007 3.55300 Alpha virt. eigenvalues -- 3.55990 3.56793 3.57596 3.58444 3.59005 Alpha virt. eigenvalues -- 3.59331 3.59628 3.60638 3.61615 3.62289 Alpha virt. eigenvalues -- 3.62583 3.64136 3.64808 3.65902 3.66172 Alpha virt. eigenvalues -- 3.66609 3.67637 3.68398 3.69440 3.69619 Alpha virt. eigenvalues -- 3.70311 3.71806 3.72067 3.73052 3.73697 Alpha virt. eigenvalues -- 3.74451 3.75193 3.75915 3.76332 3.77400 Alpha virt. eigenvalues -- 3.77936 3.78355 3.78795 3.79682 3.79945 Alpha virt. eigenvalues -- 3.80779 3.80936 3.81175 3.82699 3.83216 Alpha virt. eigenvalues -- 3.83992 3.84155 3.84343 3.85165 3.85526 Alpha virt. eigenvalues -- 3.86219 3.86606 3.87142 3.87996 3.88462 Alpha virt. eigenvalues -- 3.89494 3.90457 3.91328 3.91892 3.92595 Alpha virt. eigenvalues -- 3.92980 3.93335 3.95045 3.95278 3.95698 Alpha virt. eigenvalues -- 3.96993 3.98017 3.98559 3.98780 3.99937 Alpha virt. eigenvalues -- 4.00341 4.01498 4.01791 4.02741 4.03310 Alpha virt. eigenvalues -- 4.04108 4.04240 4.05626 4.06507 4.07025 Alpha virt. eigenvalues -- 4.07979 4.08384 4.09893 4.10565 4.11121 Alpha virt. eigenvalues -- 4.11491 4.12128 4.13209 4.13382 4.13748 Alpha virt. eigenvalues -- 4.15282 4.15319 4.15984 4.16659 4.17207 Alpha virt. eigenvalues -- 4.17781 4.18936 4.19730 4.20887 4.21120 Alpha virt. eigenvalues -- 4.22120 4.22592 4.23104 4.23657 4.24488 Alpha virt. eigenvalues -- 4.24903 4.25148 4.25640 4.25749 4.26271 Alpha virt. eigenvalues -- 4.26849 4.26945 4.28886 4.29661 4.30225 Alpha virt. eigenvalues -- 4.31067 4.31881 4.33202 4.33834 4.34146 Alpha virt. eigenvalues -- 4.35532 4.35674 4.36815 4.37720 4.39361 Alpha virt. eigenvalues -- 4.39551 4.40561 4.41554 4.42217 4.43331 Alpha virt. eigenvalues -- 4.45504 4.46338 4.47161 4.47559 4.48217 Alpha virt. eigenvalues -- 4.49606 4.51381 4.51821 4.52800 4.53587 Alpha virt. eigenvalues -- 4.54714 4.55586 4.56600 4.56956 4.57063 Alpha virt. eigenvalues -- 4.58545 4.59548 4.60033 4.61848 4.63038 Alpha virt. eigenvalues -- 4.64406 4.66103 4.66293 4.67215 4.68166 Alpha virt. eigenvalues -- 4.69257 4.70045 4.71361 4.71864 4.72886 Alpha virt. eigenvalues -- 4.73479 4.73822 4.74505 4.74564 4.75687 Alpha virt. eigenvalues -- 4.75748 4.76183 4.77234 4.77825 4.78773 Alpha virt. eigenvalues -- 4.79768 4.80476 4.82603 4.83497 4.85025 Alpha virt. eigenvalues -- 4.86525 4.88114 4.89689 4.91439 4.91964 Alpha virt. eigenvalues -- 4.92947 4.93584 4.95826 4.97449 4.97734 Alpha virt. eigenvalues -- 4.97986 4.99002 5.00078 5.01213 5.01714 Alpha virt. eigenvalues -- 5.02487 5.04261 5.04335 5.05694 5.06603 Alpha virt. eigenvalues -- 5.08254 5.10038 5.11279 5.11944 5.14457 Alpha virt. eigenvalues -- 5.14826 5.15699 5.17411 5.18349 5.18925 Alpha virt. eigenvalues -- 5.19364 5.20466 5.22185 5.23146 5.24239 Alpha virt. eigenvalues -- 5.26103 5.26252 5.27683 5.29834 5.29989 Alpha virt. eigenvalues -- 5.32276 5.33298 5.33884 5.34686 5.35469 Alpha virt. eigenvalues -- 5.36627 5.38414 5.40414 5.41377 5.41976 Alpha virt. eigenvalues -- 5.42463 5.44271 5.44896 5.48204 5.48345 Alpha virt. eigenvalues -- 5.50637 5.53064 5.54184 5.54562 5.55866 Alpha virt. eigenvalues -- 5.57408 5.57651 5.58247 5.61415 5.63185 Alpha virt. eigenvalues -- 5.63748 5.66475 5.68197 5.70250 5.71016 Alpha virt. eigenvalues -- 5.72057 5.72911 5.74588 5.77122 5.80276 Alpha virt. eigenvalues -- 5.80607 5.83314 5.85453 5.86353 5.87282 Alpha virt. eigenvalues -- 5.90764 5.92195 5.96473 5.99676 6.01600 Alpha virt. eigenvalues -- 6.02744 6.05707 6.08546 6.09909 6.16514 Alpha virt. eigenvalues -- 6.26126 6.28275 6.29631 6.36517 6.36650 Alpha virt. eigenvalues -- 6.38866 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41 1 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 0.000000 4 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 0.000000 -0.000000 0.000000 10 C 0.000001 -0.000000 0.000000 -0.000001 0.000000 11 C -0.000002 0.000001 -0.000000 0.000002 -0.000002 12 C 0.000018 0.000008 -0.000000 -0.000008 0.000010 13 O -0.000000 0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000001 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 0.000000 0.000001 -0.000001 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.002969 0.001074 -0.000096 0.000378 0.000283 25 C 0.002074 -0.000879 0.000168 -0.000424 -0.000359 26 C 0.018145 -0.005923 0.000596 -0.002580 -0.002731 27 C -0.055294 0.001600 -0.001356 0.003277 0.002461 28 H -0.000150 0.000028 0.000000 -0.000002 -0.000003 29 C -0.100980 -0.010691 -0.001500 0.007912 0.007440 30 H -0.000055 -0.000105 0.000002 -0.000031 -0.000010 31 C 0.390417 -0.065103 0.004125 -0.010743 -0.007564 32 H 0.012113 -0.000477 -0.000265 0.000212 0.000169 33 H -0.010556 0.003842 -0.000714 0.003141 0.001735 34 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000024 -0.000021 -0.000000 0.000000 0.000005 36 H -0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.911236 0.248811 -0.029125 -0.043777 -0.043910 38 C 0.248811 4.747238 0.405314 0.408551 0.409106 39 H -0.029125 0.405314 0.536245 -0.021546 -0.020839 40 H -0.043777 0.408551 -0.021546 0.579286 -0.042074 41 H -0.043910 0.409106 -0.020839 -0.042074 0.577169 Mulliken charges: 1 1 C -0.201909 2 C -0.016264 3 C 0.123963 4 C -0.161262 5 C -0.135481 6 C -0.156954 7 C 0.147857 8 O -0.358181 9 C 0.015343 10 C -0.206549 11 C 0.074056 12 C 0.148724 13 O -0.228731 14 H 0.146698 15 H 0.127526 16 H 0.154360 17 H 0.092353 18 H 0.082982 19 H 0.099458 20 H 0.082066 21 H 0.151105 22 H 0.080331 23 H 0.130163 24 C -0.068024 25 C -0.114152 26 C -0.180098 27 C -0.203148 28 H 0.135533 29 C -0.208509 30 H 0.143333 31 C 0.262185 32 H 0.134230 33 H 0.138328 34 H 0.256600 35 Cl -0.508498 36 H 0.092381 37 O -0.295971 38 C -0.142375 39 H 0.128991 40 H 0.118425 41 H 0.119115 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055211 2 C -0.016264 3 C 0.123963 4 C -0.033736 5 C 0.018879 6 C -0.005849 7 C 0.240239 8 O -0.358181 9 C 0.195132 10 C -0.031214 11 C 0.156123 12 C 0.278887 13 O 0.027868 24 C -0.068024 25 C 0.021381 26 C -0.036765 27 C -0.068918 29 C -0.070182 31 C 0.262185 35 Cl -0.508498 37 O -0.295971 38 C 0.224156 Electronic spatial extent (au): = 8512.3594 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4299 Y= 7.6662 Z= 0.1683 Tot= 7.6801 Quadrupole moment (field-independent basis, Debye-Ang): XX= -117.5996 YY= -149.4928 ZZ= -134.5998 XY= -13.6852 XZ= 8.8361 YZ= -9.5682 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.2978 YY= -15.5954 ZZ= -0.7024 XY= -13.6852 XZ= 8.8361 YZ= -9.5682 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -149.7515 YYY= 242.1738 ZZZ= 10.6455 XYY= 32.0386 XXY= 44.5319 XXZ= -29.6245 XZZ= -20.2101 YZZ= 61.5015 YYZ= 25.4516 XYZ= 3.8303 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6768.7230 YYYY= -3064.5936 ZZZZ= -514.2652 XXXY= -216.3639 XXXZ= 366.6647 YYYX= -60.1808 YYYZ= -66.2580 ZZZX= -19.3772 ZZZY= -22.1670 XXYY= -1791.2680 XXZZ= -1422.1746 YYZZ= -591.4208 XXYZ= -55.8269 YYXZ= 19.8932 ZZXY= 40.6960 N-N= 1.938082270198D+03 E-N=-7.121759421342D+03 KE= 1.378371571334D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 421.336 7.009 345.989 21.087 -35.692 290.372 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54174 LenP2D= 110181. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000512276 0.000119818 -0.000147342 2 6 0.000436121 0.000551712 0.000327132 3 6 -0.000244608 0.001017821 0.000638821 4 6 -0.000349457 0.000800776 0.000325493 5 6 -0.000282809 0.000213986 -0.000129863 6 6 0.000162178 -0.000081716 -0.000273499 7 6 0.000366306 0.000456664 0.000129250 8 8 0.000042197 0.000700153 0.000150006 9 6 -0.000322986 0.000378913 0.000226933 10 6 -0.000158564 0.000001825 -0.000056552 11 6 0.000274789 0.000231212 -0.000084374 12 6 0.000841898 -0.000129240 -0.000202600 13 8 0.000727802 0.001462600 0.001052952 14 1 0.000845390 -0.000092957 -0.000440389 15 1 -0.000502822 0.000873163 0.000622246 16 1 -0.000532909 0.000026324 -0.000363927 17 1 -0.000392766 -0.000297902 0.000070272 18 1 -0.000171288 -0.000423149 -0.000155728 19 1 -0.000579964 0.000348328 0.000373883 20 1 0.000335726 -0.000151257 -0.000218480 21 1 0.000183935 -0.000453129 -0.000480858 22 1 -0.000441414 0.000435812 0.000273380 23 1 0.000094333 0.001184780 0.000356541 24 6 0.000524543 -0.000273281 -0.000228246 25 6 0.000372559 -0.000105846 -0.000191726 26 6 0.000398334 -0.000458397 -0.000225364 27 6 0.000312078 0.000003213 -0.000093419 28 1 0.000297756 -0.000137086 -0.000139569 29 6 0.000329501 -0.000219951 -0.000116702 30 1 0.000396735 -0.000704967 -0.000387907 31 6 0.000258208 0.000018784 -0.000025895 32 1 0.000302864 0.000228110 0.000062947 33 1 0.000337544 -0.000071824 -0.000051286 34 1 -0.004823395 -0.006268405 -0.000038653 35 17 -0.001014210 -0.000075519 -0.000935502 36 1 0.000571683 0.000339151 0.000129972 37 8 0.000160922 0.000264179 0.000152528 38 6 0.000196496 0.000095276 0.000062863 39 1 0.000181012 0.000078630 0.000017406 40 1 0.000104627 0.000098821 -0.000089137 41 1 0.000249382 0.000014578 0.000104396 ------------------------------------------------------------------- Cartesian Forces: Max 0.006268405 RMS 0.000824754 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 40 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09962 NET REACTION COORDINATE UP TO THIS POINT = 1.09785 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.303600 -0.411033 0.157199 2 6 0 2.989103 -0.255064 -0.266060 3 6 0 2.163148 -1.369654 -0.291951 4 6 0 2.630848 -2.641650 0.013126 5 6 0 3.959365 -2.781005 0.403541 6 6 0 4.786199 -1.666640 0.502452 7 6 0 2.431336 1.055368 -0.734809 8 8 0 3.128692 2.134226 -0.121379 9 6 0 2.200640 3.206265 0.038763 10 6 0 0.898013 2.525706 0.441819 11 6 0 0.913237 1.265735 -0.436498 12 6 0 0.280190 0.043242 0.191691 13 8 0 0.816647 -1.136843 -0.583404 14 1 0 4.934945 0.462082 0.222690 15 1 0 1.976622 -3.498789 -0.036216 16 1 0 4.339971 -3.761220 0.656860 17 1 0 0.023778 3.148249 0.268057 18 1 0 0.930983 2.261518 1.499602 19 1 0 2.605420 3.881303 0.788291 20 1 0 0.414140 1.471348 -1.380273 21 1 0 5.804981 -1.773892 0.847436 22 1 0 2.085926 3.747698 -0.907087 23 1 0 0.666319 -0.113582 1.198372 24 6 0 -1.218361 -0.015365 0.228345 25 6 0 -1.840915 -0.678319 1.293188 26 6 0 -2.031761 0.542141 -0.755015 27 6 0 -3.214060 -0.807229 1.358169 28 1 0 -1.234631 -1.110832 2.077974 29 6 0 -3.417503 0.424177 -0.705897 30 1 0 -1.599666 1.085114 -1.583079 31 6 0 -4.016021 -0.267837 0.347433 32 1 0 -3.688131 -1.331070 2.176652 33 1 0 -4.014614 0.869359 -1.486427 34 1 0 0.061497 -2.241439 -0.589374 35 17 0 -0.693105 -3.454251 -0.636350 36 1 0 2.568754 1.111575 -1.821226 37 8 0 -5.350487 -0.464080 0.478377 38 6 0 -6.220890 0.045319 -0.529900 39 1 0 -7.223807 -0.244025 -0.230650 40 1 0 -6.158286 1.132935 -0.590154 41 1 0 -5.992113 -0.389544 -1.504287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389739 0.000000 3 C 2.387932 1.387509 0.000000 4 C 2.791865 2.429421 1.389169 0.000000 5 C 2.407477 2.787499 2.387889 1.391691 0.000000 6 C 1.388758 2.410957 2.756750 2.415704 1.391132 7 C 2.539957 1.499354 2.479673 3.777188 4.283511 8 O 2.817154 2.397733 3.638481 4.803637 5.012489 9 C 4.185847 3.563060 4.588008 5.863775 6.250886 10 C 4.505937 3.550554 4.160867 5.466998 6.126543 11 C 3.828653 2.578973 2.920351 4.291854 5.134264 12 C 4.049121 2.763464 2.403272 3.572971 4.643014 13 O 3.637875 2.365968 1.397216 2.431382 3.681577 14 H 1.079452 2.130604 3.361988 3.871167 3.391471 15 H 3.871236 3.405832 2.152535 1.079413 2.154036 16 H 3.387438 3.869077 3.370221 2.142180 1.081598 17 H 5.567554 4.545434 5.030105 6.354898 7.117812 18 H 4.507673 3.699541 4.232411 5.398167 5.983267 19 H 4.658996 4.285837 5.379133 6.568900 6.809372 20 H 4.586401 3.294299 3.509240 4.875665 5.816624 21 H 2.141952 3.387607 3.837259 3.394732 2.148864 22 H 4.831752 4.153162 5.154770 6.478233 6.917477 23 H 3.795040 2.749528 2.457494 3.413988 4.311735 24 C 5.536575 4.243188 3.679594 4.664773 5.872675 25 C 6.254356 5.093081 4.361552 5.048751 6.233459 26 C 6.471280 5.107219 4.633212 5.697937 6.948319 27 C 7.623287 6.436011 5.652750 6.271937 7.501009 28 H 5.903482 4.905789 4.150716 4.642083 5.707084 29 C 7.813958 6.457509 5.876466 6.819006 8.119251 30 H 6.333686 4.958571 4.674577 5.859513 7.056654 31 C 8.323027 7.031948 6.309116 7.065947 8.362174 32 H 8.294119 7.190972 6.350823 6.806464 7.983134 33 H 8.575173 7.197616 6.678675 7.664072 8.971147 34 H 4.680085 3.552618 2.294648 2.669221 4.058373 35 Cl 5.904062 4.891888 3.552794 3.482930 4.814573 36 H 3.040097 2.112567 2.942737 4.177967 4.694206 37 O 9.659573 8.375358 7.607114 8.286131 9.594117 38 C 10.556763 9.218667 8.505932 9.266496 10.606461 39 H 11.535139 10.212978 9.454403 10.145061 11.484851 40 H 10.601577 9.257770 8.694720 9.584378 10.893724 41 H 10.428936 9.067168 8.302931 9.040464 10.411091 6 7 8 9 10 6 C 0.000000 7 C 3.805985 0.000000 8 O 4.193218 1.423565 0.000000 9 C 5.535822 2.297389 1.426953 0.000000 10 C 5.718167 2.428463 2.333748 1.523960 0.000000 11 C 4.947756 1.561367 2.400378 2.376749 1.535968 12 C 4.829533 2.551515 3.547420 3.703543 2.570388 13 O 4.149351 2.726890 4.032234 4.600556 3.804204 14 H 2.152173 2.745332 2.485357 3.878246 4.539095 15 H 3.397154 4.629809 5.750249 6.709214 6.138929 16 H 2.147144 5.364620 6.068701 7.314686 7.170688 17 H 6.776338 3.343984 3.289437 2.189674 1.087216 18 H 5.593516 2.949313 2.733808 2.153747 1.090773 19 H 5.968013 3.214973 2.038036 1.086883 2.207470 20 H 5.701450 2.158413 3.064803 2.866215 2.160052 21 H 1.080941 4.678642 4.834720 6.200580 6.536774 22 H 6.212353 2.719859 2.075570 1.095875 2.173465 23 H 4.457546 2.866866 3.585758 3.836694 2.755339 24 C 6.233506 3.923573 4.862090 4.701533 3.313857 25 C 6.746902 5.036921 5.882891 5.744367 4.300271 26 C 7.276298 4.492554 5.437509 5.063681 3.735039 27 C 8.091662 6.302406 7.146448 6.867892 5.371898 28 H 6.248328 5.103282 5.865675 5.881905 4.522122 29 C 8.551746 5.882870 6.791067 6.313325 4.935317 30 H 7.259536 4.119396 5.059108 4.644565 3.523339 31 C 8.914021 6.670122 7.552259 7.128221 5.653363 32 H 8.644642 7.184675 7.984879 7.735348 6.238355 33 H 9.372366 6.492288 7.381739 6.812982 5.531322 34 H 4.883164 4.062785 5.364060 5.886253 4.948615 35 Cl 5.874964 5.487120 6.789875 7.293286 6.281241 36 H 4.246766 1.096515 2.061268 2.825384 3.148415 37 O 10.207798 8.021054 8.888609 8.407390 6.927041 38 C 11.187161 8.713393 9.588802 9.013165 7.601009 39 H 12.116168 9.755224 10.622723 10.039786 8.607414 40 H 11.349589 8.591190 9.352556 8.635154 7.266095 41 H 11.037663 8.581047 9.564044 9.079210 7.730450 11 12 13 14 15 11 C 0.000000 12 C 1.513228 0.000000 13 O 2.409003 1.510351 0.000000 14 H 4.153856 4.673663 4.490738 0.000000 15 H 4.898133 3.933930 2.687703 4.950475 0.000000 16 H 6.181280 5.583202 4.565022 4.287048 2.476821 17 H 2.198043 3.116511 4.440229 5.597956 6.934644 18 H 2.177241 2.656108 3.987586 4.571672 6.052539 19 H 3.347355 4.526956 5.501186 4.175843 7.452580 20 H 1.087238 2.128027 2.756750 4.901611 5.380530 21 H 5.900592 5.852803 5.228443 2.479284 4.290972 22 H 2.785102 4.265090 5.057132 4.493170 7.299448 23 H 2.153203 1.089540 2.060192 4.416391 3.834153 24 C 2.574285 1.500145 2.461282 6.171804 4.734147 25 C 3.788999 2.496605 3.285495 6.954046 4.929093 26 C 3.049271 2.547600 3.310871 7.035432 5.736978 27 C 4.955057 3.780708 4.486084 8.325067 6.010989 28 H 4.072344 2.680418 3.360261 6.631727 4.525957 29 C 4.419967 3.824096 4.514401 8.403993 6.703337 30 H 2.768024 2.787322 3.431474 6.808092 6.016210 31 C 5.221492 4.310273 4.997630 8.981544 6.818945 32 H 5.894450 4.645038 5.286649 9.021685 6.456409 33 H 5.054027 4.684431 5.308614 9.120393 7.555047 34 H 3.612354 2.424388 1.338065 5.631959 2.356824 35 Cl 4.989844 3.723629 2.766322 6.910178 2.736711 36 H 2.163787 3.229659 3.107647 3.193477 4.979191 37 O 6.562278 5.660749 6.293928 10.330211 7.947376 38 C 7.238364 6.541005 7.136337 11.188956 8.944475 39 H 8.278481 7.521361 8.097559 12.187672 9.761106 40 H 7.074439 6.576677 7.334959 11.143183 9.377443 41 H 7.180807 6.511946 6.911273 11.095419 8.678904 16 17 18 19 20 16 H 0.000000 17 H 8.156069 0.000000 18 H 6.971713 1.768054 0.000000 19 H 7.837991 2.733659 2.435858 0.000000 20 H 6.851411 2.383562 3.030705 3.913088 0.000000 21 H 2.476297 7.614819 6.361267 6.497840 6.674987 22 H 7.994405 2.448011 3.055286 1.778210 2.863660 23 H 5.205211 3.452229 2.408710 4.459527 3.037270 24 C 6.716406 3.398961 3.379345 5.488065 2.731854 25 C 6.936321 4.378424 4.045821 6.388659 4.105330 26 C 7.817370 3.473285 4.100903 5.919057 2.690131 27 C 8.141332 5.226637 5.159321 7.494894 5.084762 28 H 6.334060 4.795744 4.049339 6.428895 4.620127 29 C 8.919252 4.495727 5.210507 7.103514 4.028999 30 H 7.986462 3.212289 4.158249 5.578962 2.060515 31 C 9.062123 5.291116 5.674326 7.826442 5.063206 32 H 8.524425 6.122523 5.890781 8.288857 6.110146 33 H 9.789537 4.957838 5.942509 7.620433 4.470740 34 H 4.708310 5.457595 5.039489 6.771814 3.812435 35 Cl 5.205620 6.702602 6.314267 8.168245 5.103032 36 H 5.746500 3.871698 3.877185 3.805564 2.228507 37 O 10.237576 6.478878 6.923052 9.070548 6.358567 38 C 11.288487 7.018603 7.757559 9.713710 6.839614 39 H 12.119377 8.017712 8.704718 10.708421 7.912166 40 H 11.649944 6.558653 7.476531 9.287421 6.628393 41 H 11.081098 7.200564 7.998797 9.869834 6.672209 21 22 23 24 25 21 H 0.000000 22 H 6.884598 0.000000 23 H 5.411621 4.621442 0.000000 24 C 7.266570 5.134994 2.121937 0.000000 25 C 7.736841 6.312759 2.571797 1.400347 0.000000 26 C 8.327448 5.220543 3.394897 1.392634 2.391877 27 C 9.085064 7.346332 3.945126 2.426183 1.380712 28 H 7.177048 6.598637 2.319875 2.149754 1.081914 29 C 9.607215 6.432263 4.537954 2.429451 2.774431 30 H 8.301212 4.596729 3.782596 2.153533 3.382426 31 C 9.948381 7.411619 4.761533 2.811552 2.407080 32 H 9.595941 8.285111 4.626072 3.409801 2.149139 33 H 10.433511 6.770308 5.485021 3.397383 3.853120 34 H 5.938909 6.330009 2.844226 2.694829 3.099444 35 Cl 6.873890 7.724273 4.046518 3.584624 3.570207 36 H 5.091252 2.831593 3.773360 4.451178 5.687573 37 O 11.238162 8.657876 6.069859 4.163931 3.609281 38 C 12.240432 9.102367 7.102522 5.060031 4.799113 39 H 13.162526 10.151973 8.019551 6.027300 5.611258 40 H 12.395002 8.654737 7.164346 5.137255 5.046514 41 H 12.108611 9.095501 7.191331 5.092223 5.014150 26 27 28 29 30 26 C 0.000000 27 C 2.772034 0.000000 28 H 3.375435 2.128011 0.000000 29 C 1.391621 2.412078 3.856310 0.000000 30 H 1.080378 3.852034 4.284710 2.123868 0.000000 31 C 2.410133 1.398453 3.382535 1.395210 3.375814 32 H 3.853199 1.081234 2.465340 3.385738 4.933072 33 H 2.138631 3.397581 4.935020 1.078868 2.426492 34 H 3.486758 4.071751 3.173794 4.384350 3.848748 35 Cl 4.216305 4.164138 3.626627 4.740188 4.724826 36 H 4.756659 6.872503 5.882908 6.127949 4.175302 37 O 3.680717 2.335830 4.462876 2.434734 4.551731 38 C 4.224490 3.651393 5.744604 2.834341 4.852430 39 H 5.277344 4.349668 6.476984 3.893624 5.935203 40 H 4.171861 4.028481 6.032891 2.833306 4.665748 41 H 4.136887 4.010698 5.998874 2.815704 4.634050 31 32 33 34 35 31 C 0.000000 32 H 2.141032 0.000000 33 H 2.157837 4.285630 0.000000 34 H 4.625890 4.747565 5.205425 0.000000 35 Cl 4.707742 4.625047 5.518030 1.429176 0.000000 36 H 7.068602 7.816531 6.596325 4.364230 5.735018 37 O 1.355159 2.529671 2.724531 5.795573 5.645790 38 C 2.393581 3.954078 2.541976 6.685894 6.543296 39 H 3.259546 4.413363 3.621536 7.562671 7.288361 40 H 2.725900 4.452886 2.338399 7.076164 7.135307 41 H 2.710834 4.443435 2.344282 6.396309 6.182655 36 37 38 39 40 36 H 0.000000 37 O 8.395549 0.000000 38 C 8.947753 1.426082 0.000000 39 H 10.013084 2.015061 1.085869 0.000000 40 H 8.813469 2.084407 1.091081 1.777806 0.000000 41 H 8.697256 2.085233 1.091272 1.777751 1.783590 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4320467 0.1606785 0.1246752 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1938.3120564936 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1938.2195936607 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54180 LenP2D= 110186. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.71D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000444 0.001767 -0.000071 Rot= 1.000000 -0.000210 0.000032 -0.000011 Ang= -0.02 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26089803. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 2935. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2926 2907. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 1266 506. Error on total polarization charges = 0.01929 SCF Done: E(RB3LYP) = -1383.69264664 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.48060373D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.47629 -19.19830 -19.16900 -19.13965 -10.25802 Alpha occ. eigenvalues -- -10.24870 -10.24766 -10.23919 -10.22518 -10.22175 Alpha occ. eigenvalues -- -10.19522 -10.19354 -10.19111 -10.19039 -10.18826 Alpha occ. eigenvalues -- -10.18733 -10.18603 -10.18459 -10.18298 -10.18147 Alpha occ. eigenvalues -- -10.18030 -10.17997 -9.41035 -7.16888 -7.16465 Alpha occ. eigenvalues -- -7.16458 -1.09541 -1.07881 -1.05392 -0.87838 Alpha occ. eigenvalues -- -0.87036 -0.83033 -0.79531 -0.78663 -0.78115 Alpha occ. eigenvalues -- -0.76545 -0.75641 -0.73940 -0.71323 -0.67742 Alpha occ. eigenvalues -- -0.64237 -0.63543 -0.62624 -0.60592 -0.59926 Alpha occ. eigenvalues -- -0.56991 -0.55594 -0.54810 -0.52597 -0.51968 Alpha occ. eigenvalues -- -0.51097 -0.49250 -0.48630 -0.48235 -0.47782 Alpha occ. eigenvalues -- -0.46893 -0.45839 -0.45707 -0.44616 -0.44411 Alpha occ. eigenvalues -- -0.43725 -0.42523 -0.42142 -0.40286 -0.39582 Alpha occ. eigenvalues -- -0.39202 -0.38636 -0.37497 -0.37426 -0.37178 Alpha occ. eigenvalues -- -0.36324 -0.35416 -0.34623 -0.34064 -0.33749 Alpha occ. eigenvalues -- -0.32986 -0.31374 -0.29943 -0.29730 -0.27444 Alpha occ. eigenvalues -- -0.26999 -0.26604 -0.25637 -0.23881 Alpha virt. eigenvalues -- -0.03282 -0.02846 -0.02420 -0.01493 0.03442 Alpha virt. eigenvalues -- 0.04656 0.04784 0.05408 0.05807 0.06171 Alpha virt. eigenvalues -- 0.07072 0.07808 0.08677 0.08819 0.09121 Alpha virt. eigenvalues -- 0.09744 0.10222 0.10478 0.10847 0.11470 Alpha virt. eigenvalues -- 0.11754 0.12148 0.12390 0.12566 0.13462 Alpha virt. eigenvalues -- 0.13799 0.13850 0.14684 0.15320 0.15524 Alpha virt. eigenvalues -- 0.16260 0.17166 0.17409 0.17731 0.18532 Alpha virt. eigenvalues -- 0.18926 0.19466 0.19789 0.19934 0.20534 Alpha virt. eigenvalues -- 0.20746 0.21139 0.21792 0.22133 0.22626 Alpha virt. eigenvalues -- 0.22881 0.23313 0.23507 0.24141 0.24497 Alpha virt. eigenvalues -- 0.24922 0.25368 0.26352 0.26588 0.26655 Alpha virt. eigenvalues -- 0.27574 0.28287 0.28919 0.29288 0.29437 Alpha virt. eigenvalues -- 0.29946 0.30901 0.31396 0.31683 0.31830 Alpha virt. eigenvalues -- 0.32329 0.32694 0.33488 0.33961 0.34101 Alpha virt. eigenvalues -- 0.34521 0.34970 0.35603 0.36060 0.36376 Alpha virt. eigenvalues -- 0.36574 0.36957 0.37067 0.38040 0.38400 Alpha virt. eigenvalues -- 0.38890 0.39034 0.39450 0.39691 0.39955 Alpha virt. eigenvalues -- 0.40077 0.40810 0.41154 0.41602 0.41694 Alpha virt. eigenvalues -- 0.41988 0.42493 0.43081 0.43162 0.43512 Alpha virt. eigenvalues -- 0.43712 0.44005 0.44429 0.44763 0.45278 Alpha virt. eigenvalues -- 0.45716 0.45797 0.46230 0.46499 0.47001 Alpha virt. eigenvalues -- 0.47292 0.47498 0.48519 0.48887 0.49134 Alpha virt. eigenvalues -- 0.49443 0.49969 0.50544 0.50937 0.51453 Alpha virt. eigenvalues -- 0.52175 0.52842 0.53234 0.53818 0.54350 Alpha virt. eigenvalues -- 0.55272 0.56596 0.57452 0.58526 0.59233 Alpha virt. eigenvalues -- 0.60141 0.60303 0.61051 0.61382 0.61645 Alpha virt. eigenvalues -- 0.62115 0.62538 0.63219 0.63470 0.63969 Alpha virt. eigenvalues -- 0.64610 0.64846 0.65301 0.66081 0.66789 Alpha virt. eigenvalues -- 0.67019 0.67340 0.67462 0.68700 0.69773 Alpha virt. eigenvalues -- 0.70328 0.70699 0.70873 0.71241 0.71937 Alpha virt. eigenvalues -- 0.72221 0.73086 0.73670 0.74098 0.74607 Alpha virt. eigenvalues -- 0.75121 0.76110 0.76351 0.77449 0.78510 Alpha virt. eigenvalues -- 0.78973 0.79219 0.80105 0.80937 0.81291 Alpha virt. eigenvalues -- 0.81551 0.82424 0.82847 0.83210 0.83962 Alpha virt. eigenvalues -- 0.84539 0.85511 0.86308 0.86848 0.87104 Alpha virt. eigenvalues -- 0.87584 0.87665 0.87899 0.89189 0.89468 Alpha virt. eigenvalues -- 0.90710 0.91252 0.92567 0.93018 0.93410 Alpha virt. eigenvalues -- 0.93933 0.94920 0.95248 0.95790 0.96557 Alpha virt. eigenvalues -- 0.96982 0.97281 0.97573 0.99010 0.99180 Alpha virt. eigenvalues -- 0.99581 0.99900 1.00483 1.01575 1.01861 Alpha virt. eigenvalues -- 1.02254 1.03516 1.03990 1.04434 1.04950 Alpha virt. eigenvalues -- 1.05741 1.06123 1.06640 1.07131 1.07497 Alpha virt. eigenvalues -- 1.07893 1.08159 1.08682 1.10168 1.10279 Alpha virt. eigenvalues -- 1.11349 1.12689 1.13221 1.13488 1.14436 Alpha virt. eigenvalues -- 1.15447 1.16003 1.16152 1.16626 1.17196 Alpha virt. eigenvalues -- 1.17763 1.19102 1.19159 1.19550 1.20317 Alpha virt. eigenvalues -- 1.20726 1.21592 1.22207 1.22903 1.23628 Alpha virt. eigenvalues -- 1.24246 1.24661 1.25489 1.25871 1.26602 Alpha virt. eigenvalues -- 1.26954 1.28071 1.28854 1.29195 1.29976 Alpha virt. eigenvalues -- 1.30619 1.31174 1.31499 1.32531 1.32750 Alpha virt. eigenvalues -- 1.33497 1.33690 1.33878 1.34474 1.35311 Alpha virt. eigenvalues -- 1.36148 1.37330 1.37531 1.38109 1.38222 Alpha virt. eigenvalues -- 1.39370 1.39725 1.39952 1.40578 1.40721 Alpha virt. eigenvalues -- 1.41033 1.41736 1.42298 1.42602 1.43252 Alpha virt. eigenvalues -- 1.43526 1.44025 1.45351 1.46287 1.46660 Alpha virt. eigenvalues -- 1.47040 1.47776 1.48616 1.49023 1.49484 Alpha virt. eigenvalues -- 1.50198 1.51411 1.51806 1.52219 1.52562 Alpha virt. eigenvalues -- 1.53082 1.54025 1.54713 1.54941 1.55310 Alpha virt. eigenvalues -- 1.56407 1.56760 1.57044 1.58813 1.60044 Alpha virt. eigenvalues -- 1.60242 1.60652 1.61361 1.62356 1.63248 Alpha virt. eigenvalues -- 1.63744 1.63913 1.65011 1.66172 1.66767 Alpha virt. eigenvalues -- 1.67484 1.67675 1.68898 1.69271 1.69356 Alpha virt. eigenvalues -- 1.69616 1.71695 1.72499 1.73852 1.75050 Alpha virt. eigenvalues -- 1.75488 1.75799 1.76857 1.78465 1.78562 Alpha virt. eigenvalues -- 1.79520 1.79995 1.80761 1.81627 1.82750 Alpha virt. eigenvalues -- 1.84055 1.85987 1.86449 1.86795 1.87787 Alpha virt. eigenvalues -- 1.88607 1.88801 1.90194 1.91101 1.91442 Alpha virt. eigenvalues -- 1.93723 1.94181 1.94717 1.95426 1.96935 Alpha virt. eigenvalues -- 1.97331 1.99065 1.99597 2.00034 2.01527 Alpha virt. eigenvalues -- 2.01943 2.02233 2.02855 2.03787 2.04894 Alpha virt. eigenvalues -- 2.05831 2.07146 2.08088 2.09083 2.09789 Alpha virt. eigenvalues -- 2.11808 2.11961 2.12533 2.13315 2.13920 Alpha virt. eigenvalues -- 2.14247 2.15115 2.15905 2.16084 2.16599 Alpha virt. eigenvalues -- 2.17363 2.18681 2.19555 2.20223 2.21853 Alpha virt. eigenvalues -- 2.22396 2.23182 2.23867 2.24469 2.25578 Alpha virt. eigenvalues -- 2.26147 2.27172 2.27766 2.28075 2.29161 Alpha virt. eigenvalues -- 2.31341 2.32792 2.33559 2.34580 2.35359 Alpha virt. eigenvalues -- 2.36619 2.37886 2.38604 2.39481 2.40519 Alpha virt. eigenvalues -- 2.40726 2.41914 2.42402 2.43525 2.44279 Alpha virt. eigenvalues -- 2.45987 2.46753 2.48438 2.49888 2.50624 Alpha virt. eigenvalues -- 2.53009 2.55544 2.55918 2.56654 2.57081 Alpha virt. eigenvalues -- 2.57693 2.58577 2.60559 2.60971 2.63091 Alpha virt. eigenvalues -- 2.63479 2.64932 2.65333 2.65620 2.66635 Alpha virt. eigenvalues -- 2.67960 2.69217 2.69631 2.70212 2.71045 Alpha virt. eigenvalues -- 2.71471 2.71691 2.72360 2.72772 2.73907 Alpha virt. eigenvalues -- 2.75642 2.75747 2.76199 2.76765 2.77757 Alpha virt. eigenvalues -- 2.77972 2.78511 2.78884 2.79450 2.79648 Alpha virt. eigenvalues -- 2.79920 2.80224 2.81207 2.82327 2.82798 Alpha virt. eigenvalues -- 2.83818 2.84792 2.84975 2.86229 2.86261 Alpha virt. eigenvalues -- 2.86948 2.86963 2.87875 2.88774 2.89277 Alpha virt. eigenvalues -- 2.90385 2.90672 2.91378 2.92322 2.93116 Alpha virt. eigenvalues -- 2.93946 2.94437 2.95312 2.96069 2.96595 Alpha virt. eigenvalues -- 2.97935 2.98068 2.98684 2.99425 2.99663 Alpha virt. eigenvalues -- 3.01218 3.01326 3.01636 3.02299 3.02879 Alpha virt. eigenvalues -- 3.03021 3.03482 3.04394 3.04674 3.04983 Alpha virt. eigenvalues -- 3.05485 3.05734 3.06056 3.07166 3.07312 Alpha virt. eigenvalues -- 3.07746 3.08965 3.09086 3.09435 3.10627 Alpha virt. eigenvalues -- 3.11261 3.11829 3.12595 3.13318 3.13605 Alpha virt. eigenvalues -- 3.14031 3.14759 3.15769 3.16340 3.16728 Alpha virt. eigenvalues -- 3.16761 3.17491 3.18286 3.18799 3.19187 Alpha virt. eigenvalues -- 3.20106 3.20517 3.21339 3.21935 3.22569 Alpha virt. eigenvalues -- 3.22849 3.23643 3.23788 3.24108 3.25733 Alpha virt. eigenvalues -- 3.26161 3.26245 3.27274 3.27677 3.28984 Alpha virt. eigenvalues -- 3.29452 3.29795 3.30062 3.30264 3.30371 Alpha virt. eigenvalues -- 3.31090 3.31657 3.31956 3.32426 3.33247 Alpha virt. eigenvalues -- 3.34122 3.34568 3.35258 3.35461 3.36985 Alpha virt. eigenvalues -- 3.37565 3.38079 3.38294 3.39311 3.39933 Alpha virt. eigenvalues -- 3.40401 3.41125 3.41671 3.42668 3.43347 Alpha virt. eigenvalues -- 3.43886 3.44205 3.44995 3.45421 3.46561 Alpha virt. eigenvalues -- 3.47349 3.47673 3.48202 3.48616 3.48716 Alpha virt. eigenvalues -- 3.49611 3.50557 3.50941 3.51776 3.52833 Alpha virt. eigenvalues -- 3.53306 3.54053 3.54393 3.55146 3.55419 Alpha virt. eigenvalues -- 3.56059 3.56929 3.57674 3.58507 3.59083 Alpha virt. eigenvalues -- 3.59398 3.59711 3.60737 3.61682 3.62362 Alpha virt. eigenvalues -- 3.62675 3.64240 3.64760 3.65969 3.66201 Alpha virt. eigenvalues -- 3.66677 3.67775 3.68470 3.69456 3.69616 Alpha virt. eigenvalues -- 3.70381 3.71576 3.72093 3.73132 3.73592 Alpha virt. eigenvalues -- 3.74540 3.75128 3.75963 3.76339 3.77446 Alpha virt. eigenvalues -- 3.78038 3.78426 3.78866 3.79618 3.80006 Alpha virt. eigenvalues -- 3.80779 3.80953 3.81168 3.82791 3.83065 Alpha virt. eigenvalues -- 3.83636 3.84176 3.84339 3.85216 3.85616 Alpha virt. eigenvalues -- 3.85961 3.86676 3.87143 3.87650 3.88528 Alpha virt. eigenvalues -- 3.89469 3.90205 3.91396 3.92041 3.92578 Alpha virt. eigenvalues -- 3.92854 3.93397 3.95014 3.95308 3.95687 Alpha virt. eigenvalues -- 3.96677 3.97968 3.98224 3.98636 3.99783 Alpha virt. eigenvalues -- 4.00472 4.01452 4.01658 4.02867 4.03129 Alpha virt. eigenvalues -- 4.04106 4.04370 4.05707 4.06546 4.06993 Alpha virt. eigenvalues -- 4.08040 4.08441 4.09922 4.10661 4.11062 Alpha virt. eigenvalues -- 4.11164 4.12003 4.13154 4.13397 4.13761 Alpha virt. eigenvalues -- 4.15090 4.15208 4.15924 4.16680 4.17191 Alpha virt. eigenvalues -- 4.17601 4.18977 4.19817 4.20935 4.21213 Alpha virt. eigenvalues -- 4.22133 4.22628 4.23004 4.23736 4.24517 Alpha virt. eigenvalues -- 4.24844 4.25301 4.25641 4.25730 4.26125 Alpha virt. eigenvalues -- 4.26828 4.27049 4.28821 4.29686 4.30205 Alpha virt. eigenvalues -- 4.31171 4.31871 4.33256 4.33893 4.34121 Alpha virt. eigenvalues -- 4.35374 4.35687 4.36920 4.37758 4.39305 Alpha virt. eigenvalues -- 4.39605 4.40576 4.41579 4.42312 4.43347 Alpha virt. eigenvalues -- 4.45550 4.46314 4.47191 4.47915 4.48350 Alpha virt. eigenvalues -- 4.49641 4.51269 4.51660 4.52669 4.53513 Alpha virt. eigenvalues -- 4.54748 4.55730 4.56649 4.56992 4.57110 Alpha virt. eigenvalues -- 4.58565 4.59642 4.60036 4.61811 4.63102 Alpha virt. eigenvalues -- 4.64395 4.66030 4.66307 4.67217 4.68133 Alpha virt. eigenvalues -- 4.69155 4.70139 4.71399 4.71916 4.72805 Alpha virt. eigenvalues -- 4.73519 4.73842 4.74554 4.74601 4.75677 Alpha virt. eigenvalues -- 4.75844 4.76207 4.77314 4.77595 4.78893 Alpha virt. eigenvalues -- 4.79698 4.80548 4.82403 4.83028 4.84922 Alpha virt. eigenvalues -- 4.86602 4.88253 4.89598 4.91351 4.92060 Alpha virt. eigenvalues -- 4.92965 4.93632 4.95756 4.97483 4.97734 Alpha virt. eigenvalues -- 4.98010 4.99098 5.00045 5.01162 5.01747 Alpha virt. eigenvalues -- 5.02455 5.04238 5.04402 5.05637 5.06532 Alpha virt. eigenvalues -- 5.07830 5.10040 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0.000038 26 C 0.224098 -0.009118 -0.038904 0.003890 0.008041 0.000054 27 C 0.275533 0.443255 0.005574 0.000215 0.014515 -0.000001 28 H 0.016066 -0.007558 0.000012 0.000145 0.000231 -0.000002 29 C 0.045485 0.024871 0.449640 -0.000416 0.000337 0.000013 30 H 0.001192 0.000058 -0.002251 0.000151 0.000003 0.000013 31 C 5.112355 -0.084407 -0.050444 0.000160 -0.002415 0.000000 32 H -0.084407 0.512477 0.000054 0.000012 0.000009 0.000000 33 H -0.050444 0.000054 0.491478 -0.000003 -0.000003 0.000000 34 H 0.000160 0.000012 -0.000003 0.313285 0.286585 0.000081 35 Cl -0.002415 0.000009 -0.000003 0.286585 17.261729 -0.000018 36 H 0.000000 0.000000 0.000000 0.000081 -0.000018 0.630230 37 O 0.390201 0.012140 -0.010595 0.000000 -0.000024 -0.000000 38 C -0.065225 -0.000478 0.003858 0.000000 -0.000021 0.000000 39 H 0.004135 -0.000266 -0.000717 -0.000000 -0.000000 0.000000 40 H -0.010733 0.000209 0.003132 0.000000 0.000000 0.000000 41 H -0.007587 0.000173 0.001776 -0.000000 0.000005 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 2 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 0.000000 4 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 0.000000 -0.000000 0.000000 10 C 0.000001 -0.000000 0.000000 -0.000001 0.000000 11 C -0.000002 0.000001 -0.000000 0.000003 -0.000002 12 C 0.000017 0.000008 -0.000000 -0.000008 0.000010 13 O -0.000000 0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000001 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 0.000000 0.000001 -0.000001 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.002995 0.001076 -0.000096 0.000378 0.000287 25 C 0.002069 -0.000913 0.000169 -0.000413 -0.000374 26 C 0.018226 -0.005908 0.000596 -0.002568 -0.002763 27 C -0.055254 0.001696 -0.001360 0.003219 0.002531 28 H -0.000151 0.000028 0.000000 -0.000002 -0.000003 29 C -0.101282 -0.010776 -0.001511 0.007947 0.007520 30 H -0.000055 -0.000105 0.000002 -0.000032 -0.000009 31 C 0.390201 -0.065225 0.004135 -0.010733 -0.007587 32 H 0.012140 -0.000478 -0.000266 0.000209 0.000173 33 H -0.010595 0.003858 -0.000717 0.003132 0.001776 34 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000024 -0.000021 -0.000000 0.000000 0.000005 36 H -0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.912401 0.249069 -0.029157 -0.043826 -0.044054 38 C 0.249069 4.746937 0.405333 0.408574 0.409010 39 H -0.029157 0.405333 0.536524 -0.021605 -0.020863 40 H -0.043826 0.408574 -0.021605 0.579758 -0.042218 41 H -0.044054 0.409010 -0.020863 -0.042218 0.577780 Mulliken charges: 1 1 C -0.203588 2 C -0.015174 3 C 0.125021 4 C -0.164637 5 C -0.136384 6 C -0.158326 7 C 0.147560 8 O -0.358885 9 C 0.015622 10 C -0.206861 11 C 0.075807 12 C 0.153962 13 O -0.248403 14 H 0.146179 15 H 0.127123 16 H 0.153741 17 H 0.091650 18 H 0.081885 19 H 0.098948 20 H 0.080723 21 H 0.150493 22 H 0.079698 23 H 0.124338 24 C -0.067190 25 C -0.117571 26 C -0.180603 27 C -0.202419 28 H 0.135531 29 C -0.209303 30 H 0.142978 31 C 0.261451 32 H 0.133895 33 H 0.138039 34 H 0.255622 35 Cl -0.468872 36 H 0.091065 37 O -0.296731 38 C -0.142167 39 H 0.128816 40 H 0.118183 41 H 0.118782 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.057409 2 C -0.015174 3 C 0.125021 4 C -0.037513 5 C 0.017356 6 C -0.007833 7 C 0.238625 8 O -0.358885 9 C 0.194268 10 C -0.033325 11 C 0.156531 12 C 0.278300 13 O 0.007219 24 C -0.067190 25 C 0.017959 26 C -0.037625 27 C -0.068523 29 C -0.071264 31 C 0.261451 35 Cl -0.468872 37 O -0.296731 38 C 0.223614 Electronic spatial extent (au): = 8511.1065 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7181 Y= 7.1190 Z= 0.0767 Tot= 7.1556 Quadrupole moment (field-independent basis, Debye-Ang): XX= -118.7419 YY= -147.6404 ZZ= -134.6605 XY= -12.9903 XZ= 8.8989 YZ= -9.1795 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.9390 YY= -13.9594 ZZ= -0.9796 XY= -12.9903 XZ= 8.8989 YZ= -9.1795 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -151.7013 YYY= 231.9870 ZZZ= 10.4201 XYY= 28.7679 XXY= 44.4648 XXZ= -30.0436 XZZ= -20.5338 YZZ= 60.7495 YYZ= 23.9821 XYZ= 3.5354 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6799.2126 YYYY= -3028.4383 ZZZZ= -514.7036 XXXY= -213.2027 XXXZ= 364.4133 YYYX= -52.7786 YYYZ= -60.5625 ZZZX= -19.8016 ZZZY= -21.5828 XXYY= -1793.3278 XXZZ= -1423.9951 YYZZ= -589.5861 XXYZ= -54.7519 YYXZ= 20.6858 ZZXY= 40.6601 N-N= 1.938219593661D+03 E-N=-7.122126526255D+03 KE= 1.378391018069D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 420.060 6.757 345.176 21.115 -35.813 290.620 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54180 LenP2D= 110186. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000528911 0.000154140 -0.000125476 2 6 0.000406789 0.000592499 0.000360514 3 6 -0.000124752 0.000995145 0.000628615 4 6 -0.000304632 0.000841683 0.000311390 5 6 -0.000248284 0.000270564 -0.000129099 6 6 0.000205012 -0.000042402 -0.000274044 7 6 0.000399773 0.000526154 0.000168422 8 8 0.000070000 0.000772316 0.000175617 9 6 -0.000289563 0.000457841 0.000236288 10 6 -0.000138183 0.000077987 -0.000029957 11 6 0.000300840 0.000260857 -0.000086854 12 6 0.000709556 0.000069672 -0.000093286 13 8 0.000770151 0.001278847 0.001017679 14 1 0.000912838 -0.000083614 -0.000404587 15 1 -0.000469234 0.000932142 0.000597184 16 1 -0.000530808 0.000075356 -0.000346742 17 1 -0.000350835 -0.000192983 0.000074487 18 1 -0.000161319 -0.000295186 -0.000124226 19 1 -0.000542607 0.000445161 0.000372980 20 1 0.000374370 -0.000045151 -0.000193150 21 1 0.000235330 -0.000450686 -0.000499490 22 1 -0.000401457 0.000504602 0.000276242 23 1 0.000141118 0.001194924 0.000294978 24 6 0.000557207 -0.000234865 -0.000226815 25 6 0.000395958 -0.000095496 -0.000188930 26 6 0.000401501 -0.000422866 -0.000234126 27 6 0.000347878 0.000008469 -0.000100220 28 1 0.000324521 -0.000094284 -0.000133260 29 6 0.000355974 -0.000212559 -0.000126505 30 1 0.000398233 -0.000650074 -0.000377964 31 6 0.000272044 0.000018874 -0.000027685 32 1 0.000340225 0.000208353 0.000033566 33 1 0.000353893 -0.000112466 -0.000075022 34 1 -0.004486965 -0.005611021 -0.000164317 35 17 -0.002321873 -0.002087267 -0.001016892 36 1 0.000587079 0.000395006 0.000172663 37 8 0.000199841 0.000261608 0.000148818 38 6 0.000208399 0.000096136 0.000063152 39 1 0.000194932 0.000082204 0.000024590 40 1 0.000121652 0.000096825 -0.000086249 41 1 0.000256487 0.000013555 0.000107711 ------------------------------------------------------------------- Cartesian Forces: Max 0.005611021 RMS 0.000813095 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 40 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09993 NET REACTION COORDINATE UP TO THIS POINT = 1.19778 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.306792 -0.410007 0.156487 2 6 0 2.991624 -0.251412 -0.263853 3 6 0 2.162163 -1.363982 -0.288283 4 6 0 2.629324 -2.636775 0.015121 5 6 0 3.958079 -2.779427 0.402839 6 6 0 4.787505 -1.666804 0.500767 7 6 0 2.433737 1.058619 -0.733693 8 8 0 3.129150 2.138996 -0.120215 9 6 0 2.198936 3.209226 0.040225 10 6 0 0.897244 2.526383 0.441638 11 6 0 0.915033 1.267514 -0.436976 12 6 0 0.284446 0.043301 0.190797 13 8 0 0.817924 -1.133264 -0.577309 14 1 0 4.940550 0.461601 0.220278 15 1 0 1.973721 -3.493065 -0.032635 16 1 0 4.336858 -3.760716 0.654833 17 1 0 0.021724 3.147304 0.268504 18 1 0 0.930034 2.260028 1.498937 19 1 0 2.602171 3.884232 0.790556 20 1 0 0.416473 1.471341 -1.381484 21 1 0 5.806511 -1.776567 0.844301 22 1 0 2.083579 3.750944 -0.905390 23 1 0 0.667310 -0.106387 1.200283 24 6 0 -1.215432 -0.016472 0.227135 25 6 0 -1.838461 -0.678813 1.292052 26 6 0 -2.029275 0.539680 -0.756435 27 6 0 -3.211910 -0.807210 1.357528 28 1 0 -1.232562 -1.111311 2.077213 29 6 0 -3.415359 0.422848 -0.706707 30 1 0 -1.597229 1.081317 -1.585394 31 6 0 -4.014202 -0.267701 0.347222 32 1 0 -3.685966 -1.329876 2.176823 33 1 0 -4.012422 0.868582 -1.486986 34 1 0 0.034859 -2.275224 -0.590589 35 17 0 -0.706019 -3.465002 -0.642521 36 1 0 2.572379 1.114137 -1.820078 37 8 0 -5.349191 -0.462477 0.479252 38 6 0 -6.219545 0.045905 -0.529503 39 1 0 -7.222546 -0.243526 -0.230450 40 1 0 -6.157488 1.133531 -0.590666 41 1 0 -5.990520 -0.389474 -1.503626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389786 0.000000 3 C 2.389000 1.387953 0.000000 4 C 2.791484 2.428795 1.389351 0.000000 5 C 2.407580 2.787359 2.388817 1.391497 0.000000 6 C 1.388939 2.411051 2.758029 2.415459 1.391211 7 C 2.541185 1.499390 2.478132 3.775568 4.283214 8 O 2.821493 2.398666 3.637879 4.803762 5.015137 9 C 4.189919 3.563262 4.585139 5.861876 6.252203 10 C 4.508738 3.549689 4.155448 5.462620 6.125507 11 C 3.830184 2.578631 2.915855 4.287967 5.132558 12 C 4.047955 2.760865 2.394950 3.565406 4.637708 13 O 3.637823 2.366620 1.394183 2.427486 3.678466 14 H 1.079545 2.130981 3.363156 3.870890 3.391584 15 H 3.870948 3.405569 2.152641 1.079503 2.153275 16 H 3.387699 3.868960 3.370920 2.141996 1.081620 17 H 5.570352 4.544775 5.024260 6.349752 7.116114 18 H 4.509296 3.696608 4.224422 5.391473 5.980518 19 H 4.663503 4.285674 5.375988 6.567006 6.811253 20 H 4.586874 3.293689 3.504509 4.870712 5.813417 21 H 2.142366 3.387874 3.838521 3.394410 2.148795 22 H 4.835677 4.153910 5.152617 6.476738 6.918884 23 H 3.798358 2.750848 2.456005 3.414231 4.313957 24 C 5.536680 4.242121 3.672817 4.657584 5.867709 25 C 6.255070 5.092468 4.355675 5.042347 6.229217 26 C 6.471559 5.106652 4.627229 5.691020 6.943255 27 C 7.624379 6.435963 5.647951 6.266529 7.497321 28 H 5.904698 4.905483 4.145307 4.636100 5.703411 29 C 7.814754 6.457568 5.871678 6.813261 8.115002 30 H 6.333693 4.957844 4.668513 5.852317 7.051232 31 C 8.324397 7.032445 6.305013 7.061108 8.358776 32 H 8.295306 7.190980 6.346537 6.801752 7.979953 33 H 8.575845 7.197715 6.674334 7.658762 8.967067 34 H 4.720865 3.597920 2.333918 2.688652 4.078329 35 Cl 5.924499 4.913564 3.572988 3.498995 4.828727 36 H 3.039410 2.112422 2.942065 4.176187 4.692693 37 O 9.661519 8.376512 7.604095 8.282493 9.591631 38 C 10.558514 9.219794 8.502882 9.262606 10.603574 39 H 11.537031 10.214228 9.451536 10.141365 11.482083 40 H 10.603863 9.259111 8.691697 9.580723 10.891418 41 H 10.430295 9.068353 8.300179 9.036519 10.407743 6 7 8 9 10 6 C 0.000000 7 C 3.806843 0.000000 8 O 4.197604 1.423787 0.000000 9 C 5.539717 2.297649 1.427036 0.000000 10 C 5.720179 2.428280 2.333914 1.523748 0.000000 11 C 4.948295 1.561455 2.400445 2.376210 1.535262 12 C 4.826809 2.550491 3.546972 3.702840 2.569853 13 O 4.147829 2.727574 4.032169 4.598452 3.799680 14 H 2.152256 2.747836 2.492139 3.885654 4.545398 15 H 3.396635 4.628274 5.750026 6.706469 6.133310 16 H 2.147390 5.364314 6.071726 7.316320 7.169659 17 H 6.778072 3.344370 3.289967 2.190022 1.087222 18 H 5.594322 2.947736 2.733572 2.153818 1.090827 19 H 5.972743 3.214933 2.037906 1.086844 2.207323 20 H 5.700593 2.158548 3.065156 2.866823 2.160562 21 H 1.080942 4.680166 4.840474 6.206390 6.540522 22 H 6.216147 2.720423 2.075595 1.095880 2.172884 23 H 4.460968 2.866665 3.584148 3.832088 2.749525 24 C 6.231671 3.923703 4.862313 4.700847 3.312932 25 C 6.745790 5.037260 5.883171 5.743212 4.298903 26 C 7.274450 4.493138 5.438009 5.063488 3.734552 27 C 8.090957 6.303004 7.146531 6.866171 5.369995 28 H 6.247797 5.104070 5.866662 5.881457 4.521504 29 C 8.550534 5.883609 6.791152 6.312061 4.933772 30 H 7.257346 4.120024 5.060049 4.645590 3.524127 31 C 8.913536 6.671089 7.552363 7.126455 5.651383 32 H 8.644212 7.185178 7.984690 7.733083 6.235978 33 H 9.371129 6.492806 7.381332 6.811164 5.529260 34 H 4.914151 4.109696 5.411213 5.929616 4.986445 35 Cl 5.892320 5.507225 6.810736 7.310966 6.296233 36 H 4.245791 1.096602 2.061520 2.826585 3.148948 37 O 10.208011 8.022402 8.888718 8.405258 6.924785 38 C 11.187045 8.714733 9.588882 9.011216 7.598985 39 H 12.116176 9.756671 10.622908 10.037882 8.605526 40 H 11.350153 8.592742 9.352750 8.633444 7.264635 41 H 11.036983 8.582417 9.564276 9.077517 7.728362 11 12 13 14 15 11 C 0.000000 12 C 1.513419 0.000000 13 O 2.406836 1.502961 0.000000 14 H 4.157675 4.674949 4.491746 0.000000 15 H 4.893610 3.925488 2.683504 4.950295 0.000000 16 H 6.179323 5.577447 4.561203 4.287335 2.475614 17 H 2.197570 3.116071 4.435381 5.604478 6.927877 18 H 2.175562 2.653657 3.979673 4.577504 6.044260 19 H 3.346713 4.525960 5.498169 4.184212 7.449638 20 H 1.087292 2.128098 2.755328 4.904334 5.374918 21 H 5.902090 5.850828 5.226932 2.479656 4.290182 22 H 2.784302 4.264402 5.056185 4.499909 7.297221 23 H 2.151647 1.089979 2.058397 4.420814 3.833587 24 C 2.574595 1.501508 2.455380 6.174521 4.724921 25 C 3.789386 2.498188 3.279850 6.957314 4.920116 26 C 3.049712 2.548910 3.307170 7.038360 5.728079 27 C 4.955439 3.782742 4.482128 8.328615 6.003094 28 H 4.073341 2.681978 3.354320 6.635478 4.517130 29 C 4.420239 3.825981 4.512086 8.407260 6.695591 30 H 2.768573 2.788016 3.428348 6.810804 6.007306 31 C 5.221993 4.312722 4.995339 8.985298 6.811937 32 H 5.894707 4.646944 5.282890 9.025200 6.449275 33 H 5.053858 4.686056 5.307273 9.123381 7.548047 34 H 3.653668 2.459352 1.384716 5.675695 2.356615 35 Cl 5.006672 3.739469 2.786334 6.931549 2.748410 36 H 2.164092 3.228769 3.110209 3.193288 4.977917 37 O 6.562990 5.663646 6.292821 10.334397 7.941759 38 C 7.238998 6.543755 7.135734 11.192975 8.938724 39 H 8.279256 7.524270 8.096981 12.191852 9.755509 40 H 7.075459 6.580106 7.334502 11.147895 9.371945 41 H 7.181227 6.514105 6.911310 11.098850 8.673248 16 17 18 19 20 16 H 0.000000 17 H 8.154163 0.000000 18 H 6.969097 1.768121 0.000000 19 H 7.840458 2.733918 2.436367 0.000000 20 H 6.847659 2.384773 3.030281 3.913704 0.000000 21 H 2.476413 7.618387 6.364171 6.505023 6.674994 22 H 7.996036 2.448194 3.055206 1.778465 2.864000 23 H 5.207420 3.445504 2.399612 4.453830 3.036061 24 C 6.710456 3.397314 3.376826 5.486987 2.732097 25 C 6.930998 4.375741 4.042790 6.386868 4.105568 26 C 7.811065 3.472291 4.099245 5.918573 2.690792 27 C 8.136392 5.223079 5.155933 7.492305 5.085189 28 H 6.329372 4.793794 4.046869 6.427761 4.620822 29 C 8.913634 4.493021 5.207930 7.101665 4.029591 30 H 7.979806 3.213449 4.158067 5.580003 2.061236 31 C 9.057372 5.287453 5.671097 7.823778 5.063949 32 H 8.520044 6.118316 5.886799 8.285489 6.110514 33 H 9.784082 4.954660 5.939674 7.618017 4.470968 34 H 4.718576 5.490175 5.073063 6.814510 3.848103 35 Cl 5.215476 6.714326 6.327597 8.185907 5.116008 36 H 5.744803 3.873214 3.876368 3.806537 2.228877 37 O 10.233707 6.474694 6.919571 9.067246 6.359628 38 C 11.284089 7.014908 7.754572 9.710715 6.840649 39 H 12.115039 8.014121 8.701903 10.705415 7.913296 40 H 11.646297 6.555617 7.474517 9.284706 6.629967 41 H 11.076054 7.196967 7.995581 9.867228 6.672864 21 22 23 24 25 21 H 0.000000 22 H 6.890212 0.000000 23 H 5.415498 4.617215 0.000000 24 C 7.265433 5.134151 2.121278 0.000000 25 C 7.736352 6.311410 2.571960 1.400325 0.000000 26 C 8.326278 5.220150 3.393776 1.392499 2.391115 27 C 9.084876 7.344370 3.945153 2.426722 1.380991 28 H 7.177130 6.598047 2.321291 2.149826 1.081963 29 C 9.606558 6.430709 4.537057 2.429968 2.774041 30 H 8.299777 4.597571 3.781372 2.153177 3.381708 31 C 9.948376 7.409553 4.761333 2.812589 2.407399 32 H 9.595951 8.282658 4.626183 3.410257 2.149414 33 H 10.432793 6.768123 5.483782 3.397747 3.852738 34 H 5.968210 6.372680 2.882893 2.708110 3.098740 35 Cl 6.890175 7.740855 4.069675 3.592793 3.576009 36 H 5.090648 2.833431 3.773797 4.451614 5.688192 37 O 11.238763 8.655416 6.070006 4.165387 3.610080 38 C 12.240701 9.100026 7.102402 5.061377 4.799706 39 H 13.162889 10.149645 8.019702 6.028794 5.612117 40 H 12.396172 8.652461 7.163990 5.139574 5.048090 41 H 12.108127 9.093516 7.191520 5.092753 5.013894 26 27 28 29 30 26 C 0.000000 27 C 2.771565 0.000000 28 H 3.374919 2.127967 0.000000 29 C 1.391888 2.411534 3.855963 0.000000 30 H 1.080374 3.851561 4.284307 2.123975 0.000000 31 C 2.410365 1.398378 3.382612 1.395076 3.375888 32 H 3.852774 1.081274 2.465134 3.385265 4.932642 33 H 2.138867 3.397110 4.934684 1.078887 2.426540 34 H 3.494544 4.061002 3.174620 4.381448 3.862605 35 Cl 4.219177 4.164558 3.635115 4.739201 4.727820 36 H 4.757789 6.873628 5.883797 6.129477 4.176337 37 O 3.681451 2.336275 4.463306 2.435160 4.552283 38 C 4.225361 3.651651 5.744920 2.834950 4.853122 39 H 5.278270 4.350243 6.477520 3.894296 5.935930 40 H 4.174001 4.029685 6.034218 2.835102 4.667780 41 H 4.136797 4.010159 5.998468 2.815387 4.633672 31 32 33 34 35 31 C 0.000000 32 H 2.140887 0.000000 33 H 2.157652 4.285241 0.000000 34 H 4.615684 4.732525 5.202647 0.000000 35 Cl 4.705996 4.624667 5.515920 1.402558 0.000000 36 H 7.070341 7.817628 6.597792 4.408902 5.753525 37 O 1.355568 2.529911 2.724841 5.780883 5.642037 38 C 2.393853 3.954238 2.542629 6.671502 6.537446 39 H 3.260024 4.413901 3.622232 7.545027 7.280991 40 H 2.727042 4.453740 2.339849 7.068577 7.132160 41 H 2.710406 4.443088 2.344324 6.379255 6.174652 36 37 38 39 40 36 H 0.000000 37 O 8.397851 0.000000 38 C 8.950119 1.426027 0.000000 39 H 10.015524 2.015211 1.085916 0.000000 40 H 8.816031 2.084541 1.091111 1.777749 0.000000 41 H 8.699669 2.085290 1.091294 1.777685 1.783513 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4310613 0.1606798 0.1245959 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1937.7216705301 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1937.6292861396 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54176 LenP2D= 110174. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.73D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000661 -0.000001 -0.000210 Rot= 1.000000 -0.000162 0.000019 0.000035 Ang= -0.02 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26072112. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 1.49D-15 for 2930 2911. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 1583 1171. Error on total polarization charges = 0.01928 SCF Done: E(RB3LYP) = -1383.69351412 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.47181386D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.48164 -19.19360 -19.16869 -19.13916 -10.25596 Alpha occ. eigenvalues -- -10.24722 -10.24715 -10.23843 -10.22506 -10.22136 Alpha occ. eigenvalues -- -10.19406 -10.19247 -10.19052 -10.18984 -10.18781 Alpha occ. eigenvalues -- -10.18641 -10.18537 -10.18403 -10.18268 -10.18080 Alpha occ. eigenvalues -- -10.18005 -10.17932 -9.41570 -7.17445 -7.16987 Alpha occ. eigenvalues -- -7.16981 -1.09241 -1.07840 -1.05327 -0.87762 Alpha occ. eigenvalues -- -0.86942 -0.82923 -0.79797 -0.78934 -0.78063 Alpha occ. eigenvalues -- -0.76498 -0.75556 -0.73874 -0.71255 -0.67637 Alpha occ. eigenvalues -- -0.64144 -0.63433 -0.62523 -0.60524 -0.59871 Alpha occ. eigenvalues -- -0.56871 -0.55450 -0.54751 -0.52482 -0.51751 Alpha occ. eigenvalues -- -0.50948 -0.49197 -0.48549 -0.48148 -0.47757 Alpha occ. eigenvalues -- -0.46798 -0.45750 -0.45665 -0.44535 -0.44321 Alpha occ. eigenvalues -- -0.43672 -0.42483 -0.42093 -0.40225 -0.39554 Alpha occ. eigenvalues -- -0.39198 -0.38525 -0.37688 -0.37344 -0.37118 Alpha occ. eigenvalues -- -0.36238 -0.35339 -0.34594 -0.34019 -0.33736 Alpha occ. eigenvalues -- -0.32931 -0.31469 -0.30301 -0.30097 -0.27389 Alpha occ. eigenvalues -- -0.26982 -0.26536 -0.25494 -0.23840 Alpha virt. eigenvalues -- -0.03169 -0.02788 -0.02369 -0.01407 0.03471 Alpha virt. eigenvalues -- 0.04664 0.04812 0.05468 0.05824 0.06224 Alpha virt. eigenvalues -- 0.07112 0.07818 0.08687 0.08864 0.09139 Alpha virt. eigenvalues -- 0.09767 0.10215 0.10520 0.10844 0.11469 Alpha virt. eigenvalues -- 0.11752 0.12164 0.12395 0.12570 0.13494 Alpha virt. eigenvalues -- 0.13674 0.13895 0.14698 0.15322 0.15538 Alpha virt. eigenvalues -- 0.16374 0.17165 0.17475 0.17754 0.18575 Alpha virt. eigenvalues -- 0.18965 0.19489 0.19859 0.19984 0.20534 Alpha virt. eigenvalues -- 0.20754 0.21165 0.21790 0.22145 0.22641 Alpha virt. eigenvalues -- 0.22927 0.23326 0.23529 0.24172 0.24518 Alpha virt. eigenvalues -- 0.24953 0.25383 0.26376 0.26601 0.26654 Alpha virt. eigenvalues -- 0.27616 0.28303 0.28943 0.29294 0.29463 Alpha virt. eigenvalues -- 0.29984 0.30903 0.31441 0.31671 0.31801 Alpha virt. eigenvalues -- 0.32349 0.32670 0.33503 0.33968 0.34126 Alpha virt. eigenvalues -- 0.34541 0.34977 0.35621 0.36074 0.36366 Alpha virt. eigenvalues -- 0.36506 0.36960 0.37112 0.38019 0.38417 Alpha virt. eigenvalues -- 0.38858 0.39039 0.39495 0.39716 0.39985 Alpha virt. eigenvalues -- 0.40097 0.40811 0.41178 0.41622 0.41694 Alpha virt. eigenvalues -- 0.42011 0.42517 0.43021 0.43118 0.43519 Alpha virt. eigenvalues -- 0.43730 0.44001 0.44395 0.44777 0.45297 Alpha virt. eigenvalues -- 0.45685 0.45813 0.46224 0.46514 0.47014 Alpha virt. eigenvalues -- 0.47279 0.47509 0.48529 0.48913 0.49137 Alpha virt. eigenvalues -- 0.49454 0.49992 0.50562 0.50921 0.51460 Alpha virt. eigenvalues -- 0.52207 0.52875 0.53262 0.53843 0.54308 Alpha virt. eigenvalues -- 0.55240 0.56594 0.57475 0.58485 0.59269 Alpha virt. eigenvalues -- 0.60054 0.60315 0.61095 0.61364 0.61644 Alpha virt. eigenvalues -- 0.62140 0.62575 0.63236 0.63472 0.63992 Alpha virt. eigenvalues -- 0.64643 0.64865 0.65349 0.66079 0.66830 Alpha virt. eigenvalues -- 0.67026 0.67319 0.67485 0.68700 0.69764 Alpha virt. eigenvalues -- 0.70312 0.70736 0.70855 0.71249 0.71960 Alpha virt. eigenvalues -- 0.72247 0.73151 0.73678 0.74129 0.74657 Alpha virt. eigenvalues -- 0.75113 0.76168 0.76418 0.77515 0.78528 Alpha virt. eigenvalues -- 0.79021 0.79273 0.80104 0.80995 0.81315 Alpha virt. eigenvalues -- 0.81617 0.82481 0.82853 0.83255 0.84006 Alpha virt. eigenvalues -- 0.84573 0.85532 0.86451 0.86857 0.87116 Alpha virt. eigenvalues -- 0.87595 0.87729 0.87923 0.89276 0.89526 Alpha virt. eigenvalues -- 0.90722 0.91294 0.92606 0.93037 0.93500 Alpha virt. eigenvalues -- 0.94024 0.94998 0.95247 0.95835 0.96618 Alpha virt. eigenvalues -- 0.97037 0.97318 0.97577 0.99079 0.99224 Alpha virt. eigenvalues -- 0.99615 0.99966 1.00515 1.01593 1.01899 Alpha virt. eigenvalues -- 1.02320 1.03577 1.03963 1.04491 1.05003 Alpha virt. eigenvalues -- 1.05812 1.06166 1.06724 1.07162 1.07555 Alpha virt. eigenvalues -- 1.07889 1.08255 1.08684 1.10159 1.10313 Alpha virt. eigenvalues -- 1.11399 1.12714 1.13262 1.13551 1.14422 Alpha virt. eigenvalues -- 1.15429 1.16078 1.16199 1.16666 1.17257 Alpha virt. eigenvalues -- 1.17826 1.19068 1.19201 1.19576 1.20218 Alpha virt. eigenvalues -- 1.20776 1.21597 1.22269 1.22841 1.23630 Alpha virt. eigenvalues -- 1.24254 1.24713 1.25524 1.25893 1.26653 Alpha virt. eigenvalues -- 1.26968 1.28083 1.28884 1.29203 1.30046 Alpha virt. eigenvalues -- 1.30652 1.31223 1.31564 1.32546 1.32784 Alpha virt. eigenvalues -- 1.33463 1.33731 1.33935 1.34496 1.35343 Alpha virt. eigenvalues -- 1.36155 1.37353 1.37530 1.38174 1.38236 Alpha virt. eigenvalues -- 1.39383 1.39717 1.40015 1.40638 1.40724 Alpha virt. eigenvalues -- 1.41082 1.41697 1.42335 1.42636 1.43280 Alpha virt. eigenvalues -- 1.43564 1.44048 1.45386 1.46229 1.46672 Alpha virt. eigenvalues -- 1.47055 1.47691 1.48663 1.49045 1.49418 Alpha virt. eigenvalues -- 1.50193 1.51436 1.51782 1.52267 1.52510 Alpha virt. eigenvalues -- 1.53090 1.54050 1.54767 1.54952 1.55124 Alpha virt. eigenvalues -- 1.56436 1.56779 1.57049 1.58826 1.59889 Alpha virt. eigenvalues -- 1.60203 1.60504 1.61427 1.62471 1.63266 Alpha virt. eigenvalues -- 1.63776 1.64016 1.65109 1.66236 1.66762 Alpha virt. eigenvalues -- 1.67512 1.67691 1.68878 1.69307 1.69413 Alpha virt. eigenvalues -- 1.69642 1.71627 1.72476 1.73955 1.75123 Alpha virt. eigenvalues -- 1.75536 1.75711 1.76399 1.78421 1.78578 Alpha virt. eigenvalues -- 1.79540 1.79998 1.80680 1.81578 1.82757 Alpha virt. eigenvalues -- 1.83838 1.85819 1.86331 1.86685 1.87811 Alpha virt. eigenvalues -- 1.88518 1.88642 1.90172 1.91210 1.91421 Alpha virt. eigenvalues -- 1.93842 1.94214 1.94811 1.95487 1.96926 Alpha virt. eigenvalues -- 1.97361 1.99035 1.99638 1.99994 2.01584 Alpha virt. eigenvalues -- 2.01956 2.02327 2.02747 2.03863 2.05114 Alpha virt. eigenvalues -- 2.05972 2.07222 2.08150 2.09056 2.09583 Alpha virt. eigenvalues -- 2.11663 2.11869 2.12097 2.12988 2.13915 Alpha virt. eigenvalues -- 2.14168 2.15064 2.15849 2.16135 2.16565 Alpha virt. eigenvalues -- 2.17237 2.18737 2.19491 2.20261 2.21402 Alpha virt. eigenvalues -- 2.22554 2.23311 2.23836 2.24504 2.25714 Alpha virt. eigenvalues -- 2.26162 2.27269 2.27508 2.28290 2.29251 Alpha virt. eigenvalues -- 2.31347 2.32472 2.33618 2.34654 2.35418 Alpha virt. eigenvalues -- 2.36622 2.38015 2.38870 2.39522 2.40552 Alpha virt. eigenvalues -- 2.40766 2.41886 2.42463 2.43901 2.44337 Alpha virt. eigenvalues -- 2.46099 2.46925 2.48636 2.49969 2.50705 Alpha virt. eigenvalues -- 2.53090 2.55610 2.55962 2.56790 2.57224 Alpha virt. eigenvalues -- 2.57818 2.58585 2.60598 2.61179 2.63148 Alpha virt. eigenvalues -- 2.63624 2.65019 2.65388 2.65669 2.66700 Alpha virt. eigenvalues -- 2.68035 2.69247 2.69736 2.70293 2.71068 Alpha virt. eigenvalues -- 2.71474 2.71654 2.72407 2.72810 2.73980 Alpha virt. eigenvalues -- 2.75782 2.75803 2.76278 2.76787 2.77827 Alpha virt. eigenvalues -- 2.77990 2.78546 2.78937 2.79503 2.79720 Alpha virt. eigenvalues -- 2.80010 2.80289 2.81296 2.82446 2.82902 Alpha virt. eigenvalues -- 2.83845 2.84727 2.84948 2.86217 2.86333 Alpha virt. eigenvalues -- 2.86886 2.87023 2.87973 2.88828 2.89244 Alpha virt. eigenvalues -- 2.90429 2.90751 2.91443 2.92181 2.93122 Alpha virt. eigenvalues -- 2.93965 2.94464 2.95316 2.96010 2.96442 Alpha virt. eigenvalues -- 2.97774 2.98131 2.98739 2.99452 2.99754 Alpha virt. eigenvalues -- 3.01112 3.01386 3.01741 3.02172 3.02870 Alpha virt. eigenvalues -- 3.03058 3.03474 3.04406 3.04715 3.05044 Alpha virt. eigenvalues -- 3.05441 3.05840 3.05917 3.07183 3.07416 Alpha virt. eigenvalues -- 3.07762 3.08889 3.09124 3.09469 3.10645 Alpha virt. eigenvalues -- 3.11268 3.11946 3.12632 3.13447 3.13722 Alpha virt. eigenvalues -- 3.14085 3.14810 3.15892 3.16420 3.16817 Alpha virt. eigenvalues -- 3.16840 3.17598 3.18389 3.18819 3.19237 Alpha virt. eigenvalues -- 3.20206 3.20574 3.21431 3.21995 3.22755 Alpha virt. eigenvalues -- 3.22972 3.23913 3.24054 3.24157 3.25676 Alpha virt. eigenvalues -- 3.26204 3.26349 3.27333 3.27761 3.29062 Alpha virt. eigenvalues -- 3.29557 3.29863 3.30151 3.30342 3.30538 Alpha virt. eigenvalues -- 3.31137 3.31686 3.32016 3.32438 3.33460 Alpha virt. eigenvalues -- 3.34239 3.34623 3.35308 3.35452 3.37041 Alpha virt. eigenvalues -- 3.37574 3.38097 3.38384 3.39407 3.39935 Alpha virt. eigenvalues -- 3.40445 3.41191 3.41788 3.42738 3.43243 Alpha virt. eigenvalues -- 3.43866 3.44181 3.45009 3.45368 3.46615 Alpha virt. eigenvalues -- 3.47349 3.47696 3.48248 3.48644 3.48732 Alpha virt. eigenvalues -- 3.49648 3.50593 3.50866 3.51805 3.52811 Alpha virt. eigenvalues -- 3.53352 3.53973 3.54351 3.55239 3.55514 Alpha virt. eigenvalues -- 3.56079 3.57016 3.57729 3.58555 3.59110 Alpha virt. eigenvalues -- 3.59436 3.59773 3.60799 3.61722 3.62390 Alpha virt. eigenvalues -- 3.62733 3.64211 3.64628 3.66017 3.66156 Alpha virt. eigenvalues -- 3.66720 3.67879 3.68492 3.69260 3.69618 Alpha virt. eigenvalues -- 3.70408 3.71219 3.72193 3.73181 3.73430 Alpha virt. eigenvalues -- 3.74596 3.75055 3.76001 3.76345 3.77475 Alpha virt. eigenvalues -- 3.78106 3.78440 3.78930 3.79437 3.80025 Alpha virt. eigenvalues -- 3.80631 3.80939 3.81152 3.82590 3.82906 Alpha virt. eigenvalues -- 3.83426 3.84210 3.84338 3.85265 3.85654 Alpha virt. eigenvalues -- 3.85838 3.86727 3.87142 3.87515 3.88574 Alpha virt. eigenvalues -- 3.89400 3.90158 3.91401 3.92072 3.92598 Alpha virt. eigenvalues -- 3.92831 3.93409 3.94802 3.95345 3.95665 Alpha virt. eigenvalues -- 3.96472 3.97896 3.98157 3.98631 3.99712 Alpha virt. eigenvalues -- 4.00582 4.01320 4.01618 4.02705 4.03220 Alpha virt. eigenvalues -- 4.04089 4.04474 4.05783 4.06555 4.06991 Alpha virt. eigenvalues -- 4.08065 4.08473 4.09866 4.10712 4.10746 Alpha virt. eigenvalues -- 4.11062 4.11985 4.13048 4.13398 4.13774 Alpha virt. eigenvalues -- 4.14850 4.15143 4.15896 4.16654 4.17169 Alpha virt. eigenvalues -- 4.17501 4.18994 4.19857 4.20967 4.21285 Alpha virt. eigenvalues -- 4.22150 4.22634 4.22907 4.23764 4.24524 Alpha virt. eigenvalues -- 4.24789 4.25447 4.25572 4.25733 4.26004 Alpha virt. eigenvalues -- 4.26830 4.27119 4.28750 4.29683 4.30181 Alpha virt. eigenvalues -- 4.31250 4.31895 4.33278 4.33920 4.34039 Alpha virt. eigenvalues -- 4.35217 4.35701 4.36942 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5.10855 5.11530 5.13794 Alpha virt. eigenvalues -- 5.14843 5.15743 5.17339 5.18213 5.18595 Alpha virt. eigenvalues -- 5.19277 5.20385 5.21620 5.23252 5.24160 Alpha virt. eigenvalues -- 5.26128 5.26284 5.27651 5.29741 5.30078 Alpha virt. eigenvalues -- 5.32353 5.33287 5.33938 5.34543 5.35417 Alpha virt. eigenvalues -- 5.36651 5.38354 5.39795 5.41332 5.41854 Alpha virt. eigenvalues -- 5.42438 5.43433 5.44954 5.48174 5.48626 Alpha virt. eigenvalues -- 5.50536 5.53158 5.53943 5.54375 5.55944 Alpha virt. eigenvalues -- 5.57454 5.57684 5.58176 5.61653 5.62476 Alpha virt. eigenvalues -- 5.63743 5.66333 5.67353 5.68321 5.70591 Alpha virt. eigenvalues -- 5.72101 5.73225 5.74642 5.77493 5.79617 Alpha virt. eigenvalues -- 5.80696 5.81072 5.84736 5.86485 5.87253 Alpha virt. eigenvalues -- 5.89996 5.91081 5.96852 5.99549 6.01574 Alpha virt. eigenvalues -- 6.03339 6.05695 6.08881 6.10328 6.16527 Alpha virt. eigenvalues -- 6.24772 6.26820 6.29045 6.35706 6.36434 Alpha virt. eigenvalues -- 6.37679 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0.000821 10 C -0.000013 -0.000003 -0.000007 -0.000026 -0.000005 0.007736 11 C -0.000297 0.000016 0.000074 -0.000868 -0.001344 -0.100069 12 C -0.008473 -0.000209 -0.000264 -0.004945 0.008321 0.013445 13 O 0.000496 -0.000004 -0.000011 0.134903 -0.093381 0.000694 14 H -0.000000 -0.000000 0.000000 0.000010 -0.000003 0.000969 15 H 0.000005 -0.000000 -0.000000 -0.001759 0.027967 0.000068 16 H -0.000000 0.000000 -0.000000 -0.000031 -0.000068 -0.000001 17 H -0.000076 0.000001 0.000015 0.000003 -0.000001 -0.000081 18 H 0.000031 -0.000003 -0.000000 -0.000007 0.000006 0.000562 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.001663 20 H 0.000173 0.000000 -0.000017 0.000032 0.000100 -0.007373 21 H 0.000000 -0.000000 -0.000000 -0.000001 0.000002 0.000007 22 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.009806 23 H 0.000455 -0.000054 0.000002 0.000584 -0.000143 0.000387 24 C -0.168636 0.016547 0.009941 0.000374 0.002461 0.000077 25 C 0.065751 -0.041693 -0.000398 -0.000706 -0.024103 0.000037 26 C 0.224036 -0.009191 -0.038944 0.003688 0.007285 0.000057 27 C 0.276577 0.443402 0.005549 0.000240 0.013604 -0.000001 28 H 0.016185 -0.007581 0.000012 0.000149 0.000146 -0.000002 29 C 0.044212 0.025010 0.449758 -0.000401 0.000385 0.000013 30 H 0.001184 0.000058 -0.002244 0.000133 -0.000011 0.000013 31 C 5.114002 -0.084696 -0.050543 0.000142 -0.002161 0.000000 32 H -0.084696 0.512899 0.000054 0.000013 -0.000010 0.000000 33 H -0.050543 0.000054 0.491740 -0.000003 -0.000003 0.000000 34 H 0.000142 0.000013 -0.000003 0.313632 0.300445 0.000072 35 Cl -0.002161 -0.000010 -0.000003 0.300445 17.212701 -0.000017 36 H 0.000000 0.000000 0.000000 0.000072 -0.000017 0.631822 37 O 0.390078 0.012160 -0.010623 0.000000 -0.000024 -0.000000 38 C -0.065300 -0.000479 0.003874 0.000000 -0.000020 0.000000 39 H 0.004142 -0.000267 -0.000719 -0.000000 -0.000000 0.000000 40 H -0.010717 0.000207 0.003117 0.000000 0.000000 0.000000 41 H -0.007610 0.000176 0.001814 -0.000000 0.000005 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 2 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 0.000000 4 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 0.000000 -0.000000 0.000000 10 C 0.000001 -0.000000 0.000000 -0.000001 0.000000 11 C -0.000002 0.000001 -0.000000 0.000003 -0.000002 12 C 0.000016 0.000007 -0.000000 -0.000008 0.000010 13 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000001 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 0.000000 0.000001 -0.000001 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.003017 0.001078 -0.000096 0.000377 0.000291 25 C 0.002074 -0.000935 0.000170 -0.000401 -0.000389 26 C 0.018280 -0.005894 0.000597 -0.002551 -0.002792 27 C -0.055233 0.001761 -0.001363 0.003160 0.002600 28 H -0.000151 0.000028 0.000000 -0.000002 -0.000003 29 C -0.101491 -0.010831 -0.001522 0.007967 0.007585 30 H -0.000054 -0.000106 0.000002 -0.000032 -0.000009 31 C 0.390078 -0.065300 0.004142 -0.010717 -0.007610 32 H 0.012160 -0.000479 -0.000267 0.000207 0.000176 33 H -0.010623 0.003874 -0.000719 0.003117 0.001814 34 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000024 -0.000020 -0.000000 0.000000 0.000005 36 H -0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.913192 0.249264 -0.029174 -0.043842 -0.044165 38 C 0.249264 4.746712 0.405339 0.408598 0.408921 39 H -0.029174 0.405339 0.536729 -0.021656 -0.020876 40 H -0.043842 0.408598 -0.021656 0.580064 -0.042315 41 H -0.044165 0.408921 -0.020876 -0.042315 0.578217 Mulliken charges: 1 1 C -0.205102 2 C -0.014367 3 C 0.126681 4 C -0.167480 5 C -0.137100 6 C -0.159278 7 C 0.147489 8 O -0.359441 9 C 0.015878 10 C -0.207131 11 C 0.077029 12 C 0.158887 13 O -0.264790 14 H 0.145847 15 H 0.126815 16 H 0.153277 17 H 0.091185 18 H 0.081069 19 H 0.098594 20 H 0.079811 21 H 0.150044 22 H 0.079246 23 H 0.119945 24 C -0.066400 25 C -0.120587 26 C -0.180948 27 C -0.201901 28 H 0.135603 29 C -0.209805 30 H 0.142736 31 C 0.260962 32 H 0.133649 33 H 0.137832 34 H 0.255571 35 Cl -0.439894 36 H 0.090114 37 O -0.297289 38 C -0.142020 39 H 0.128694 40 H 0.118030 41 H 0.118544 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059255 2 C -0.014367 3 C 0.126681 4 C -0.040665 5 C 0.016176 6 C -0.009234 7 C 0.237603 8 O -0.359441 9 C 0.193718 10 C -0.034876 11 C 0.156840 12 C 0.278832 13 O -0.009219 24 C -0.066400 25 C 0.015016 26 C -0.038212 27 C -0.068252 29 C -0.071973 31 C 0.260962 35 Cl -0.439894 37 O -0.297289 38 C 0.223248 Electronic spatial extent (au): = 8515.4459 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9260 Y= 6.7325 Z= 0.0085 Tot= 6.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -119.5981 YY= -146.3836 ZZ= -134.7097 XY= -12.5247 XZ= 8.9292 YZ= -8.9042 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.9657 YY= -12.8198 ZZ= -1.1459 XY= -12.5247 XZ= 8.9292 YZ= -8.9042 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -152.9746 YYY= 225.3599 ZZZ= 10.2997 XYY= 26.5740 XXY= 44.5568 XXZ= -30.3740 XZZ= -20.7076 YZZ= 60.3206 YYZ= 22.9988 XYZ= 3.3459 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6821.5050 YYYY= -3010.7944 ZZZZ= -515.1261 XXXY= -212.9458 XXXZ= 362.0560 YYYX= -50.0043 YYYZ= -57.3204 ZZZX= -20.5846 ZZZY= -21.7854 XXYY= -1796.3537 XXZZ= -1425.5063 YYZZ= -589.4213 XXYZ= -54.1817 YYXZ= 20.9829 ZZXY= 39.9501 N-N= 1.937629286140D+03 E-N=-7.120998341370D+03 KE= 1.378398558514D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 419.205 6.579 344.578 21.096 -35.868 290.756 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54176 LenP2D= 110174. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000479730 0.000161496 -0.000115953 2 6 0.000312192 0.000562542 0.000347275 3 6 0.000000666 0.000792413 0.000569146 4 6 -0.000210533 0.000742848 0.000327833 5 6 -0.000181404 0.000269853 -0.000104463 6 6 0.000217479 -0.000010428 -0.000277669 7 6 0.000392110 0.000549720 0.000187970 8 8 0.000068857 0.000779850 0.000206680 9 6 -0.000263271 0.000502378 0.000237606 10 6 -0.000123932 0.000125635 -0.000012984 11 6 0.000294389 0.000247038 -0.000118565 12 6 0.000469167 0.000155050 -0.000005104 13 8 0.000350117 0.000565176 0.000957825 14 1 0.000891175 -0.000086427 -0.000386054 15 1 -0.000473390 0.000933190 0.000570674 16 1 -0.000480195 0.000091116 -0.000311769 17 1 -0.000312056 -0.000115233 0.000069789 18 1 -0.000147981 -0.000179980 -0.000094529 19 1 -0.000519500 0.000511862 0.000365612 20 1 0.000391604 0.000053364 -0.000197422 21 1 0.000260639 -0.000414584 -0.000528980 22 1 -0.000359641 0.000557446 0.000280772 23 1 0.000168079 0.001127137 0.000241606 24 6 0.000459350 -0.000127080 -0.000172658 25 6 0.000393923 -0.000077053 -0.000163992 26 6 0.000388983 -0.000363352 -0.000238928 27 6 0.000360723 -0.000000452 -0.000100501 28 1 0.000350041 -0.000056513 -0.000122354 29 6 0.000356281 -0.000211195 -0.000146660 30 1 0.000395340 -0.000586929 -0.000373565 31 6 0.000300177 0.000018982 -0.000037798 32 1 0.000367521 0.000177746 0.000018129 33 1 0.000360135 -0.000145494 -0.000111578 34 1 -0.004007228 -0.004898298 -0.000209710 35 17 -0.002646228 -0.002645353 -0.001025668 36 1 0.000598798 0.000447133 0.000207893 37 8 0.000243250 0.000261535 0.000135837 38 6 0.000228217 0.000097341 0.000062388 39 1 0.000220037 0.000081381 0.000041290 40 1 0.000141777 0.000096276 -0.000080524 41 1 0.000264606 0.000009861 0.000109106 ------------------------------------------------------------------- Cartesian Forces: Max 0.004898298 RMS 0.000757737 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 40 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 1.29769 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.309771 -0.408963 0.155694 2 6 0 2.993689 -0.247848 -0.261629 3 6 0 2.161398 -1.359095 -0.284727 4 6 0 2.628174 -2.632225 0.017328 5 6 0 3.957123 -2.777865 0.402243 6 6 0 4.788940 -1.666844 0.498901 7 6 0 2.436150 1.062102 -0.732391 8 8 0 3.129569 2.144046 -0.118718 9 6 0 2.197206 3.212575 0.041810 10 6 0 0.896442 2.527304 0.441496 11 6 0 0.916812 1.269245 -0.437667 12 6 0 0.287724 0.043943 0.190330 13 8 0 0.818146 -1.132185 -0.570932 14 1 0 4.946216 0.461022 0.217712 15 1 0 1.970580 -3.487134 -0.028846 16 1 0 4.333977 -3.760172 0.652928 17 1 0 0.019712 3.146690 0.268930 18 1 0 0.929070 2.259073 1.498375 19 1 0 2.598737 3.887714 0.792959 20 1 0 0.419054 1.471886 -1.382866 21 1 0 5.808291 -1.779136 0.840675 22 1 0 2.081309 3.754726 -0.903515 23 1 0 0.668420 -0.099153 1.201966 24 6 0 -1.212769 -0.017035 0.226172 25 6 0 -1.835926 -0.679188 1.291044 26 6 0 -2.026772 0.537448 -0.757990 27 6 0 -3.209557 -0.807249 1.356872 28 1 0 -1.230178 -1.111580 2.076443 29 6 0 -3.413062 0.421451 -0.707740 30 1 0 -1.594614 1.077594 -1.587862 31 6 0 -4.012122 -0.267570 0.346938 32 1 0 -3.683513 -1.328814 2.176930 33 1 0 -4.010061 0.867518 -1.487863 34 1 0 0.009630 -2.306452 -0.591925 35 17 0 -0.722251 -3.480608 -0.649265 36 1 0 2.576370 1.117220 -1.818641 37 8 0 -5.347533 -0.460757 0.480119 38 6 0 -6.217955 0.046548 -0.529081 39 1 0 -7.220994 -0.242990 -0.230113 40 1 0 -6.156472 1.134178 -0.591187 41 1 0 -5.988730 -0.389421 -1.502904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390031 0.000000 3 C 2.390027 1.388565 0.000000 4 C 2.791023 2.428307 1.389237 0.000000 5 C 2.407664 2.787457 2.389449 1.391213 0.000000 6 C 1.389122 2.411407 2.759123 2.415115 1.391269 7 C 2.542279 1.499478 2.477516 3.774521 4.283235 8 O 2.825956 2.400008 3.638256 4.804443 5.018112 9 C 4.194214 3.563844 4.583457 5.860718 6.254006 10 C 4.511558 3.548844 4.151098 5.458897 6.124878 11 C 3.831530 2.577979 2.912139 4.284537 5.131086 12 C 4.047615 2.758923 2.388483 3.559426 4.633789 13 O 3.639021 2.368693 1.392022 2.423298 3.675392 14 H 1.079714 2.131813 3.364593 3.870613 3.391570 15 H 3.870530 3.404984 2.151845 1.079551 2.152964 16 H 3.387984 3.869006 3.371123 2.141498 1.081568 17 H 5.573158 4.544108 5.019507 6.345332 7.114867 18 H 4.511135 3.693902 4.217728 5.385653 5.978407 19 H 4.668530 4.286142 5.374168 6.565979 6.813796 20 H 4.587203 3.292932 3.500875 4.866671 5.810760 21 H 2.142928 3.388496 3.839635 3.393936 2.148605 22 H 4.839862 4.155123 5.151745 6.476122 6.920869 23 H 3.801329 2.751562 2.454932 3.414741 4.316320 24 C 5.536878 4.240933 3.667035 4.651417 5.863529 25 C 6.255528 5.091368 4.350164 5.036358 6.225258 26 C 6.471652 5.105692 4.621863 5.684758 6.938619 27 C 7.625074 6.435273 5.643274 6.261312 7.493728 28 H 5.905419 4.904453 4.139948 4.630248 5.699784 29 C 7.815193 6.457045 5.867187 6.807878 8.110938 30 H 6.333371 4.956633 4.662964 5.845625 7.046053 31 C 8.325291 7.032221 6.301014 7.056470 8.355448 32 H 8.296030 7.190277 6.342212 6.797070 7.976753 33 H 8.576147 7.197236 6.670251 7.653756 8.963110 34 H 4.759266 3.640269 2.371067 2.708153 4.097963 35 Cl 5.950144 4.940568 3.598491 3.519866 4.847274 36 H 3.038406 2.112310 2.942317 4.175142 4.691534 37 O 9.662891 8.376844 7.601055 8.278971 9.589144 38 C 10.559802 9.220227 8.499946 9.258963 10.600797 39 H 11.538411 10.214733 9.448701 10.137840 11.479363 40 H 10.605723 9.259809 8.688918 9.577375 10.889252 41 H 10.431225 9.068884 8.297518 9.032847 10.404530 6 7 8 9 10 6 C 0.000000 7 C 3.807736 0.000000 8 O 4.202124 1.424088 0.000000 9 C 5.543893 2.298046 1.427173 0.000000 10 C 5.722387 2.428071 2.334005 1.523591 0.000000 11 C 4.948854 1.561460 2.400686 2.376097 1.534945 12 C 4.825242 2.550254 3.547115 3.702487 2.569184 13 O 4.147000 2.731099 4.034955 4.599369 3.797763 14 H 2.152119 2.750350 2.499193 3.893461 4.551952 15 H 3.396340 4.626800 5.749914 6.703913 6.127680 16 H 2.147728 5.364251 6.075016 7.318364 7.168940 17 H 6.780010 3.344746 3.290407 2.190298 1.087232 18 H 5.595567 2.946243 2.733206 2.153814 1.090873 19 H 5.978008 3.215154 2.037969 1.086860 2.207272 20 H 5.699875 2.158638 3.065413 2.867320 2.161042 21 H 1.080970 4.681721 4.846374 6.212511 6.544542 22 H 6.220246 2.721290 2.075824 1.095901 2.172447 23 H 4.464374 2.866203 3.582373 3.827622 2.743827 24 C 6.230310 3.924027 4.862625 4.700245 3.311918 25 C 6.744762 5.037560 5.883385 5.742174 4.297576 26 C 7.272730 4.493727 5.438536 5.063396 3.734096 27 C 8.090178 6.303452 7.146470 6.864508 5.368090 28 H 6.247138 5.104547 5.867301 5.880902 4.520735 29 C 8.549257 5.884243 6.791192 6.310888 4.932260 30 H 7.255086 4.120573 5.060988 4.646706 3.524956 31 C 8.912898 6.671821 7.552249 7.124624 5.649272 32 H 8.643640 7.185465 7.984287 7.730835 6.233568 33 H 9.369773 6.493246 7.380948 6.809505 5.527305 34 H 4.943764 4.153900 5.455719 5.970492 5.021912 35 Cl 5.914495 5.533410 6.837743 7.334815 6.317036 36 H 4.244700 1.096649 2.061586 2.827641 3.149399 37 O 10.207992 8.023404 8.888468 8.402891 6.922228 38 C 11.186787 8.715860 9.588748 9.009139 7.596764 39 H 12.115995 9.757867 10.622829 10.035804 8.603393 40 H 11.350598 8.594085 9.352733 8.631591 7.262978 41 H 11.036177 8.583659 9.564402 9.075796 7.726162 11 12 13 14 15 11 C 0.000000 12 C 1.513769 0.000000 13 O 2.407148 1.498047 0.000000 14 H 4.161591 4.677206 4.494578 0.000000 15 H 4.888835 3.917722 2.677264 4.950064 0.000000 16 H 6.177495 5.572921 4.556887 4.287508 2.474876 17 H 2.197468 3.115292 4.433017 5.611228 6.921140 18 H 2.174435 2.651247 3.974288 4.583727 6.036228 19 H 3.346594 4.525320 5.498190 4.193303 7.447035 20 H 1.087303 2.128665 2.756755 4.907025 5.369589 21 H 5.903673 5.850062 5.226158 2.479831 4.289679 22 H 2.784005 4.264194 5.058467 4.507031 7.295330 23 H 2.150025 1.090328 2.057362 4.425165 3.832614 24 C 2.574940 1.502159 2.450215 6.177517 4.715966 25 C 3.789776 2.498876 3.273570 6.960573 4.910821 26 C 3.050053 2.549460 3.303971 7.041335 5.719067 27 C 4.955716 3.783692 4.477099 8.332037 5.994650 28 H 4.074143 2.682663 3.347335 6.638961 4.507810 29 C 4.420351 3.826860 4.509504 8.410443 6.687416 30 H 2.768924 2.788117 3.426176 6.813422 5.998156 31 C 5.222241 4.313959 4.992148 8.988847 6.804376 32 H 5.894830 4.647770 5.277722 9.028526 6.441472 33 H 5.053551 4.686744 5.305767 9.126288 7.540544 34 H 3.692207 2.492713 1.425848 5.717019 2.357200 35 Cl 5.029156 3.761307 2.809636 6.958421 2.763386 36 H 2.164332 3.228899 3.115759 3.192726 4.976989 37 O 6.563327 5.665229 6.290559 10.338269 7.935539 38 C 7.239354 6.545335 7.134275 11.196794 8.932483 39 H 8.279724 7.525952 8.095345 12.195786 9.749360 40 H 7.076240 6.582328 7.333629 11.152450 9.365988 41 H 7.181394 6.515268 6.910415 11.102109 8.667139 16 17 18 19 20 16 H 0.000000 17 H 8.152612 0.000000 18 H 6.967028 1.768143 0.000000 19 H 7.843521 2.734062 2.436775 0.000000 20 H 6.844378 2.385974 3.030070 3.914264 0.000000 21 H 2.476561 7.622224 6.367613 6.512811 6.675115 22 H 7.998170 2.448371 3.055111 1.778607 2.864302 23 H 5.209684 3.439023 2.391031 4.448429 3.035079 24 C 6.705191 3.395585 3.374410 5.485973 2.732899 25 C 6.925847 4.373265 4.039996 6.385211 4.106318 26 C 7.805085 3.471427 4.097826 5.918197 2.691785 27 C 8.131433 5.219716 5.152727 7.489791 5.086004 28 H 6.324654 4.791888 4.044480 6.426575 4.621805 29 C 8.908086 4.490517 5.205565 7.099916 4.030424 30 H 7.973287 3.214791 4.158092 5.581154 2.062122 31 C 9.052584 5.283838 5.667902 7.821047 5.064903 32 H 8.515529 6.114284 5.882967 8.282162 6.111229 33 H 9.778624 4.951769 5.937092 7.615770 4.471392 34 H 4.728946 5.520682 5.104777 6.854858 3.881888 35 Cl 5.228701 6.731617 6.346902 8.209821 5.134973 36 H 5.743413 3.874687 3.875567 3.807439 2.229283 37 O 10.229743 6.470363 6.915929 9.063680 6.360766 38 C 11.279696 7.011147 7.751504 9.707544 6.841814 39 H 12.110644 8.010418 8.698939 10.702174 7.914542 40 H 11.642681 6.552500 7.472387 9.281784 6.631617 41 H 11.071037 7.193389 7.992381 9.864556 6.673722 21 22 23 24 25 21 H 0.000000 22 H 6.896102 0.000000 23 H 5.419515 4.613208 0.000000 24 C 7.264840 5.133549 2.120800 0.000000 25 C 7.736070 6.310342 2.572183 1.400258 0.000000 26 C 8.325293 5.219998 3.392749 1.392345 2.390641 27 C 9.084746 7.342631 3.945137 2.426950 1.381157 28 H 7.177242 6.597502 2.322583 2.149845 1.082010 29 C 9.605911 6.429398 4.536133 2.430175 2.773788 30 H 8.298295 4.598671 3.780105 2.152844 3.381214 31 C 9.948323 7.407591 4.760979 2.813135 2.407612 32 H 9.595974 8.280380 4.626224 3.410395 2.149508 33 H 10.432014 6.766256 5.482502 3.397822 3.852465 34 H 5.996238 6.413020 2.919626 2.721208 3.098328 35 Cl 6.911072 7.763675 4.098202 3.606014 3.585112 36 H 5.089809 2.835309 3.774109 4.452569 5.689076 37 O 11.239241 8.652886 6.069886 4.166252 3.610637 38 C 12.240913 9.097723 7.102107 5.062246 4.800180 39 H 13.163153 10.147317 8.019626 6.029761 5.612766 40 H 12.397306 8.650194 7.163495 5.141359 5.049575 41 H 12.107575 9.091686 7.191539 5.092954 5.013571 26 27 28 29 30 26 C 0.000000 27 C 2.771251 0.000000 28 H 3.374590 2.127990 0.000000 29 C 1.392042 2.411170 3.855754 0.000000 30 H 1.080373 3.851251 4.283973 2.124121 0.000000 31 C 2.410505 1.398332 3.382714 1.394980 3.375983 32 H 3.852464 1.081277 2.464983 3.384952 4.932338 33 H 2.138948 3.396788 4.934456 1.078877 2.426627 34 H 3.501754 4.050752 3.175693 4.378321 3.875211 35 Cl 4.225916 4.166309 3.646884 4.740248 4.734890 36 H 4.759205 6.874913 5.884644 6.131190 4.177551 37 O 3.681954 2.336599 4.463680 2.435463 4.552743 38 C 4.226038 3.651882 5.745253 2.835471 4.853798 39 H 5.278985 4.350694 6.478003 3.894863 5.936630 40 H 4.175923 4.030928 6.035566 2.836876 4.669809 41 H 4.136556 4.009576 5.998088 2.814936 4.633315 31 32 33 34 35 31 C 0.000000 32 H 2.140817 0.000000 33 H 2.157527 4.285000 0.000000 34 H 4.605757 4.718224 5.199492 0.000000 35 Cl 4.705240 4.624572 5.515355 1.384767 0.000000 36 H 7.072171 7.818811 6.599458 4.451350 5.778267 37 O 1.355869 2.530149 2.725087 5.766721 5.638106 38 C 2.394113 3.954430 2.543236 6.657581 6.531312 39 H 3.260437 4.414368 3.622879 7.527995 7.272655 40 H 2.728225 4.454698 2.341413 7.061074 7.129543 41 H 2.709934 4.442710 2.344195 6.362800 6.166031 36 37 38 39 40 36 H 0.000000 37 O 8.400152 0.000000 38 C 8.952623 1.426001 0.000000 39 H 10.018080 2.015368 1.085957 0.000000 40 H 8.818700 2.084682 1.091135 1.777688 0.000000 41 H 8.702333 2.085331 1.091304 1.777615 1.783457 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4296176 0.1606774 0.1244774 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1936.7663121389 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1936.6740325522 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54170 LenP2D= 110163. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.74D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001276 -0.000969 -0.000266 Rot= 1.000000 -0.000141 0.000013 0.000062 Ang= -0.02 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26072112. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 1671 590. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2921. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 1964 1920. Error on total polarization charges = 0.01927 SCF Done: E(RB3LYP) = -1383.69431501 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.47755489D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.48597 -19.19008 -19.16847 -19.13880 -10.25441 Alpha occ. eigenvalues -- -10.24690 -10.24597 -10.23789 -10.22497 -10.22109 Alpha occ. eigenvalues -- -10.19324 -10.19175 -10.19004 -10.18942 -10.18747 Alpha occ. eigenvalues -- -10.18564 -10.18483 -10.18367 -10.18246 -10.18028 Alpha occ. eigenvalues -- -10.17988 -10.17887 -9.41998 -7.17893 -7.17406 Alpha occ. eigenvalues -- -7.17400 -1.08996 -1.07810 -1.05272 -0.87705 Alpha occ. eigenvalues -- -0.86871 -0.82841 -0.80154 -0.78983 -0.78021 Alpha occ. eigenvalues -- -0.76464 -0.75490 -0.73820 -0.71206 -0.67555 Alpha occ. eigenvalues -- -0.64077 -0.63355 -0.62440 -0.60471 -0.59829 Alpha occ. eigenvalues -- -0.56781 -0.55342 -0.54703 -0.52403 -0.51578 Alpha occ. eigenvalues -- -0.50811 -0.49158 -0.48490 -0.48078 -0.47738 Alpha occ. eigenvalues -- -0.46724 -0.45686 -0.45633 -0.44477 -0.44252 Alpha occ. eigenvalues -- -0.43634 -0.42456 -0.42060 -0.40177 -0.39543 Alpha occ. eigenvalues -- -0.39209 -0.38443 -0.37852 -0.37280 -0.37072 Alpha occ. eigenvalues -- -0.36164 -0.35280 -0.34576 -0.33982 -0.33726 Alpha occ. eigenvalues -- -0.32896 -0.31521 -0.30577 -0.30383 -0.27347 Alpha occ. eigenvalues -- -0.26970 -0.26483 -0.25379 -0.23808 Alpha virt. eigenvalues -- -0.03091 -0.02746 -0.02327 -0.01342 0.03493 Alpha virt. eigenvalues -- 0.04669 0.04832 0.05507 0.05833 0.06256 Alpha virt. eigenvalues -- 0.07140 0.07823 0.08656 0.08874 0.09151 Alpha virt. eigenvalues -- 0.09785 0.10201 0.10551 0.10839 0.11459 Alpha virt. eigenvalues -- 0.11747 0.12160 0.12397 0.12567 0.13517 Alpha virt. eigenvalues -- 0.13556 0.13938 0.14704 0.15320 0.15557 Alpha virt. eigenvalues -- 0.16454 0.17161 0.17532 0.17771 0.18607 Alpha virt. eigenvalues -- 0.18997 0.19497 0.19904 0.20024 0.20531 Alpha virt. eigenvalues -- 0.20765 0.21187 0.21785 0.22152 0.22654 Alpha virt. eigenvalues -- 0.22961 0.23332 0.23552 0.24194 0.24539 Alpha virt. eigenvalues -- 0.24978 0.25393 0.26389 0.26604 0.26671 Alpha virt. eigenvalues -- 0.27653 0.28314 0.28956 0.29303 0.29479 Alpha virt. eigenvalues -- 0.30013 0.30903 0.31475 0.31648 0.31786 Alpha virt. eigenvalues -- 0.32366 0.32652 0.33511 0.33969 0.34153 Alpha virt. eigenvalues -- 0.34559 0.34971 0.35643 0.36082 0.36355 Alpha virt. eigenvalues -- 0.36443 0.36957 0.37147 0.37996 0.38429 Alpha virt. eigenvalues -- 0.38840 0.39033 0.39524 0.39736 0.39996 Alpha virt. eigenvalues -- 0.40111 0.40805 0.41195 0.41626 0.41699 Alpha virt. eigenvalues -- 0.42029 0.42532 0.42924 0.43114 0.43527 Alpha virt. eigenvalues -- 0.43736 0.43989 0.44366 0.44791 0.45304 Alpha virt. eigenvalues -- 0.45650 0.45825 0.46216 0.46524 0.47019 Alpha virt. eigenvalues -- 0.47244 0.47510 0.48526 0.48932 0.49127 Alpha virt. eigenvalues -- 0.49460 0.50002 0.50553 0.50894 0.51460 Alpha virt. eigenvalues -- 0.52220 0.52896 0.53272 0.53850 0.54257 Alpha virt. eigenvalues -- 0.55204 0.56559 0.57487 0.58428 0.59288 Alpha virt. eigenvalues -- 0.59939 0.60320 0.61121 0.61337 0.61638 Alpha virt. eigenvalues -- 0.62158 0.62600 0.63239 0.63465 0.64003 Alpha virt. eigenvalues -- 0.64662 0.64859 0.65381 0.66067 0.66858 Alpha virt. eigenvalues -- 0.67014 0.67282 0.67494 0.68681 0.69724 Alpha virt. eigenvalues -- 0.70294 0.70742 0.70817 0.71249 0.71974 Alpha virt. eigenvalues -- 0.72255 0.73195 0.73656 0.74134 0.74685 Alpha virt. eigenvalues -- 0.75097 0.76219 0.76469 0.77570 0.78527 Alpha virt. eigenvalues -- 0.79049 0.79307 0.80089 0.81041 0.81320 Alpha virt. eigenvalues -- 0.81666 0.82518 0.82849 0.83285 0.84041 Alpha virt. eigenvalues -- 0.84586 0.85539 0.86572 0.86854 0.87120 Alpha virt. eigenvalues -- 0.87598 0.87784 0.87919 0.89332 0.89564 Alpha virt. eigenvalues -- 0.90722 0.91307 0.92624 0.93054 0.93573 Alpha virt. eigenvalues -- 0.94108 0.95048 0.95238 0.95845 0.96662 Alpha virt. eigenvalues -- 0.97077 0.97343 0.97567 0.99130 0.99257 Alpha virt. eigenvalues -- 0.99633 1.00019 1.00535 1.01598 1.01927 Alpha virt. eigenvalues -- 1.02367 1.03605 1.03958 1.04531 1.05035 Alpha virt. eigenvalues -- 1.05867 1.06183 1.06784 1.07180 1.07594 Alpha virt. eigenvalues -- 1.07853 1.08336 1.08679 1.10131 1.10316 Alpha virt. eigenvalues -- 1.11437 1.12724 1.13283 1.13596 1.14410 Alpha virt. eigenvalues -- 1.15392 1.16138 1.16216 1.16693 1.17294 Alpha virt. eigenvalues -- 1.17802 1.18964 1.19241 1.19583 1.20124 Alpha virt. eigenvalues -- 1.20810 1.21588 1.22318 1.22765 1.23617 Alpha virt. eigenvalues -- 1.24246 1.24751 1.25544 1.25900 1.26700 Alpha virt. eigenvalues -- 1.26972 1.28078 1.28899 1.29202 1.30104 Alpha virt. eigenvalues -- 1.30678 1.31266 1.31618 1.32542 1.32809 Alpha virt. eigenvalues -- 1.33429 1.33758 1.33988 1.34504 1.35368 Alpha virt. eigenvalues -- 1.36149 1.37363 1.37515 1.38179 1.38272 Alpha virt. eigenvalues -- 1.39386 1.39658 1.40057 1.40644 1.40713 Alpha virt. eigenvalues -- 1.41125 1.41651 1.42361 1.42662 1.43295 Alpha virt. eigenvalues -- 1.43590 1.44058 1.45392 1.46141 1.46661 Alpha virt. eigenvalues -- 1.47062 1.47614 1.48695 1.49064 1.49342 Alpha virt. eigenvalues -- 1.50177 1.51438 1.51724 1.52293 1.52466 Alpha virt. eigenvalues -- 1.53102 1.54059 1.54713 1.54845 1.55149 Alpha virt. eigenvalues -- 1.56459 1.56798 1.57051 1.58782 1.59638 Alpha virt. eigenvalues -- 1.60232 1.60522 1.61464 1.62572 1.63282 Alpha virt. eigenvalues -- 1.63808 1.64092 1.65190 1.66277 1.66737 Alpha virt. eigenvalues -- 1.67530 1.67697 1.68827 1.69315 1.69464 Alpha virt. eigenvalues -- 1.69687 1.71541 1.72493 1.74036 1.75180 Alpha virt. eigenvalues -- 1.75526 1.75650 1.76016 1.78386 1.78573 Alpha virt. eigenvalues -- 1.79551 1.79991 1.80578 1.81525 1.82764 Alpha virt. eigenvalues -- 1.83659 1.85586 1.86184 1.86603 1.87753 Alpha virt. eigenvalues -- 1.88405 1.88615 1.90125 1.91261 1.91411 Alpha virt. eigenvalues -- 1.93897 1.94190 1.94840 1.95511 1.96896 Alpha virt. eigenvalues -- 1.97392 1.98991 1.99648 1.99975 2.01565 Alpha virt. eigenvalues -- 2.01940 2.02419 2.02648 2.03929 2.05270 Alpha virt. eigenvalues -- 2.06101 2.07274 2.08183 2.08983 2.09451 Alpha virt. eigenvalues -- 2.11420 2.11646 2.11780 2.12773 2.13899 Alpha virt. eigenvalues -- 2.14074 2.14915 2.15851 2.16158 2.16550 Alpha virt. eigenvalues -- 2.17090 2.18733 2.19389 2.20283 2.21073 Alpha virt. eigenvalues -- 2.22645 2.23398 2.23849 2.24516 2.25650 Alpha virt. eigenvalues -- 2.26261 2.27202 2.27460 2.28449 2.29332 Alpha virt. eigenvalues -- 2.31270 2.32249 2.33650 2.34715 2.35452 Alpha virt. eigenvalues -- 2.36580 2.38099 2.39076 2.39506 2.40500 Alpha virt. eigenvalues -- 2.40750 2.41865 2.42492 2.44208 2.44372 Alpha virt. eigenvalues -- 2.46172 2.47033 2.48773 2.50017 2.50747 Alpha virt. eigenvalues -- 2.53120 2.55647 2.55989 2.56832 2.57314 Alpha virt. eigenvalues -- 2.57911 2.58555 2.60593 2.61342 2.63173 Alpha virt. eigenvalues -- 2.63738 2.65051 2.65437 2.65691 2.66731 Alpha virt. eigenvalues -- 2.68078 2.69249 2.69796 2.70364 2.71044 Alpha virt. eigenvalues -- 2.71462 2.71600 2.72440 2.72812 2.74023 Alpha virt. eigenvalues -- 2.75821 2.75889 2.76316 2.76785 2.77887 Alpha virt. eigenvalues -- 2.77964 2.78542 2.78957 2.79524 2.79746 Alpha virt. eigenvalues -- 2.80059 2.80334 2.81331 2.82519 2.82962 Alpha virt. eigenvalues -- 2.83830 2.84394 2.85012 2.86158 2.86375 Alpha virt. eigenvalues -- 2.86844 2.87081 2.88029 2.88857 2.89216 Alpha virt. eigenvalues -- 2.90396 2.90779 2.91473 2.91965 2.93107 Alpha virt. eigenvalues -- 2.93959 2.94480 2.95182 2.95817 2.96350 Alpha virt. eigenvalues -- 2.97451 2.98161 2.98758 2.99482 2.99838 Alpha virt. eigenvalues -- 3.00903 3.01428 3.01812 3.02160 3.02808 Alpha virt. eigenvalues -- 3.03131 3.03467 3.04389 3.04721 3.05066 Alpha virt. eigenvalues -- 3.05398 3.05766 3.05984 3.07180 3.07475 Alpha virt. eigenvalues -- 3.07791 3.08824 3.09172 3.09498 3.10699 Alpha virt. eigenvalues -- 3.11268 3.12018 3.12655 3.13537 3.13798 Alpha virt. eigenvalues -- 3.14127 3.14841 3.15991 3.16444 3.16865 Alpha virt. eigenvalues -- 3.16916 3.17675 3.18442 3.18852 3.19270 Alpha virt. eigenvalues -- 3.20273 3.20590 3.21485 3.22034 3.22848 Alpha virt. eigenvalues -- 3.23049 3.24016 3.24146 3.24456 3.25626 Alpha virt. eigenvalues -- 3.26239 3.26434 3.27326 3.27839 3.29115 Alpha virt. eigenvalues -- 3.29626 3.29899 3.30183 3.30424 3.30688 Alpha virt. eigenvalues -- 3.31168 3.31698 3.32061 3.32425 3.33654 Alpha virt. eigenvalues -- 3.34309 3.34663 3.35345 3.35422 3.37086 Alpha virt. eigenvalues -- 3.37547 3.38064 3.38475 3.39495 3.39897 Alpha virt. eigenvalues -- 3.40458 3.41232 3.41873 3.42789 3.43021 Alpha virt. eigenvalues -- 3.43699 3.44225 3.45023 3.45313 3.46628 Alpha virt. eigenvalues -- 3.47337 3.47700 3.48265 3.48632 3.48745 Alpha virt. eigenvalues -- 3.49659 3.50590 3.50805 3.51821 3.52780 Alpha virt. eigenvalues -- 3.53375 3.53846 3.54336 3.55293 3.55591 Alpha virt. eigenvalues -- 3.56067 3.57066 3.57768 3.58590 3.59083 Alpha virt. eigenvalues -- 3.59449 3.59813 3.60822 3.61742 3.62368 Alpha virt. eigenvalues -- 3.62770 3.63998 3.64506 3.66041 3.66094 Alpha virt. eigenvalues -- 3.66747 3.67959 3.68451 3.68945 3.69627 Alpha virt. eigenvalues -- 3.70404 3.71011 3.72272 3.73176 3.73310 Alpha virt. eigenvalues -- 3.74626 3.75007 3.76035 3.76359 3.77498 Alpha virt. eigenvalues -- 3.78139 3.78391 3.78984 3.79178 3.80019 Alpha virt. eigenvalues -- 3.80488 3.80947 3.81161 3.82357 3.82926 Alpha virt. eigenvalues -- 3.83366 3.84227 3.84318 3.85311 3.85693 Alpha virt. eigenvalues -- 3.85760 3.86778 3.87131 3.87464 3.88598 Alpha virt. eigenvalues -- 3.89350 3.90164 3.91347 3.92060 3.92567 Alpha virt. eigenvalues -- 3.92905 3.93383 3.94567 3.95389 3.95666 Alpha virt. eigenvalues -- 3.96440 3.97880 3.98132 3.98604 3.99659 Alpha virt. eigenvalues -- 4.00669 4.01178 4.01588 4.02430 4.03383 Alpha virt. eigenvalues -- 4.04080 4.04563 4.05850 4.06541 4.07011 Alpha virt. eigenvalues -- 4.08068 4.08490 4.09738 4.10414 4.10754 Alpha virt. eigenvalues -- 4.11056 4.11984 4.12898 4.13398 4.13771 Alpha virt. eigenvalues -- 4.14628 4.15095 4.15874 4.16594 4.17155 Alpha virt. eigenvalues -- 4.17458 4.18999 4.19865 4.20992 4.21322 Alpha virt. eigenvalues -- 4.22190 4.22608 4.22826 4.23755 4.24517 Alpha virt. eigenvalues -- 4.24732 4.25469 4.25597 4.25687 4.25973 Alpha virt. eigenvalues -- 4.26838 4.27167 4.28695 4.29659 4.30169 Alpha virt. eigenvalues -- 4.31306 4.31935 4.33273 4.33874 4.33983 Alpha virt. eigenvalues -- 4.35073 4.35720 4.36902 4.37788 4.39144 Alpha virt. eigenvalues -- 4.39733 4.40577 4.41510 4.42378 4.43227 Alpha virt. eigenvalues -- 4.45528 4.46199 4.47178 4.48268 4.48625 Alpha virt. eigenvalues -- 4.49609 4.50463 4.51598 4.52512 4.53461 Alpha virt. eigenvalues -- 4.54791 4.55852 4.56508 4.57083 4.57186 Alpha virt. eigenvalues -- 4.58547 4.59731 4.59943 4.61512 4.63165 Alpha virt. eigenvalues -- 4.64281 4.65745 4.66325 4.67199 4.68050 Alpha virt. eigenvalues -- 4.68851 4.70244 4.71440 4.71948 4.72595 Alpha virt. eigenvalues -- 4.73608 4.73868 4.74586 4.74610 4.75362 Alpha virt. eigenvalues -- 4.75917 4.76142 4.77116 4.77429 4.79035 Alpha virt. eigenvalues -- 4.79451 4.80573 4.81210 4.83080 4.84820 Alpha virt. eigenvalues -- 4.86638 4.88403 4.89348 4.90941 4.92131 Alpha virt. eigenvalues -- 4.92939 4.93730 4.95404 4.97358 4.97645 Alpha virt. eigenvalues -- 4.98036 4.99141 4.99931 5.01116 5.01772 Alpha virt. eigenvalues -- 5.02304 5.04174 5.04454 5.05188 5.06237 Alpha virt. eigenvalues -- 5.07069 5.10029 5.10502 5.11392 5.13582 Alpha virt. eigenvalues -- 5.14852 5.15746 5.17258 5.18151 5.18481 Alpha virt. eigenvalues -- 5.19217 5.20326 5.21416 5.23269 5.24122 Alpha virt. eigenvalues -- 5.26119 5.26296 5.27624 5.29665 5.30117 Alpha virt. eigenvalues -- 5.32341 5.33269 5.33951 5.34423 5.35397 Alpha virt. eigenvalues -- 5.36644 5.38318 5.39514 5.41301 5.41720 Alpha virt. eigenvalues -- 5.42414 5.43104 5.44969 5.48139 5.48710 Alpha virt. eigenvalues -- 5.50455 5.53150 5.53809 5.54370 5.55956 Alpha virt. eigenvalues -- 5.57461 5.57665 5.58110 5.61591 5.61859 Alpha virt. eigenvalues -- 5.63743 5.65446 5.66878 5.68318 5.70571 Alpha virt. eigenvalues -- 5.72135 5.73304 5.74643 5.77647 5.79098 Alpha virt. eigenvalues -- 5.80608 5.81033 5.84503 5.86530 5.87239 Alpha virt. eigenvalues -- 5.89449 5.91157 5.96943 5.99286 6.01079 Alpha virt. eigenvalues -- 6.03625 6.05686 6.08930 6.10440 6.16484 Alpha virt. eigenvalues -- 6.22793 6.26396 6.28913 6.35275 6.36398 Alpha virt. eigenvalues -- 6.37434 6.49407 6.54274 6.70078 6.75212 Alpha virt. eigenvalues -- 6.78580 6.81818 6.87855 6.89342 6.93133 Alpha virt. eigenvalues -- 6.93566 7.05206 7.08329 7.26509 7.30361 Alpha virt. eigenvalues -- 7.36253 7.39727 7.42928 7.49180 7.61727 Alpha virt. eigenvalues -- 8.07684 8.09332 8.13324 8.18612 8.50288 Alpha virt. eigenvalues -- 10.73449 10.77786 11.21004 22.60052 22.70560 Alpha virt. eigenvalues -- 22.98854 23.03340 23.12629 23.14293 23.19795 Alpha virt. eigenvalues -- 23.20597 23.22027 23.23111 23.27317 23.29122 Alpha virt. eigenvalues -- 23.30555 23.41636 23.50253 23.57690 24.01551 Alpha virt. eigenvalues -- 24.03492 25.82037 44.33368 44.43808 44.57160 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.356670 0.186130 -0.019939 -0.122598 0.041020 0.407144 2 C 0.186130 5.619800 0.335054 0.032840 -0.109221 0.012822 3 C -0.019939 0.335054 5.136737 0.354128 0.020962 -0.075664 4 C -0.122598 0.032840 0.354128 5.195266 0.375454 0.010344 5 C 0.041020 -0.109221 0.020962 0.375454 5.016439 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0.000117 35 Cl -0.022817 0.006644 0.012859 0.000070 0.000407 -0.000019 36 H 0.000036 0.000058 -0.000001 -0.000002 0.000013 0.000013 37 O 0.002084 0.018322 -0.055226 -0.000151 -0.101653 -0.000054 38 C -0.000950 -0.005886 0.001810 0.000028 -0.010865 -0.000106 39 H 0.000170 0.000597 -0.001366 0.000000 -0.001531 0.000002 40 H -0.000389 -0.002534 0.003099 -0.000002 0.007977 -0.000033 41 H -0.000404 -0.002818 0.002670 -0.000003 0.007638 -0.000008 31 32 33 34 35 36 1 C -0.000001 -0.000000 0.000000 -0.000241 -0.000309 -0.005914 2 C -0.000018 0.000000 0.000001 0.000567 0.004100 -0.059971 3 C 0.000123 -0.000001 -0.000006 0.000164 0.010135 0.007236 4 C 0.000002 -0.000001 0.000000 -0.001422 -0.023269 -0.000071 5 C -0.000000 -0.000000 0.000000 0.000076 -0.003467 -0.000033 6 C 0.000000 0.000000 -0.000000 0.000016 0.000287 0.000411 7 C -0.000019 0.000000 -0.000002 0.000286 0.000726 0.453359 8 O 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.043061 9 C 0.000001 0.000000 0.000000 0.000002 0.000002 0.000854 10 C -0.000011 -0.000003 -0.000008 -0.000031 -0.000005 0.007715 11 C -0.000278 0.000016 0.000075 -0.000736 -0.001264 -0.099878 12 C -0.008476 -0.000201 -0.000263 -0.004382 0.007541 0.013392 13 O 0.000503 -0.000004 -0.000011 0.122172 -0.085409 0.000652 14 H -0.000000 -0.000000 0.000000 0.000009 -0.000003 0.000954 15 H 0.000004 -0.000000 -0.000000 -0.001875 0.026517 0.000069 16 H -0.000000 0.000000 -0.000000 -0.000030 -0.000059 -0.000001 17 H -0.000076 0.000001 0.000015 0.000003 -0.000001 -0.000086 18 H 0.000031 -0.000003 -0.000000 -0.000007 0.000005 0.000570 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.001672 20 H 0.000176 0.000000 -0.000018 0.000039 0.000091 -0.007420 21 H 0.000000 -0.000000 -0.000000 -0.000001 0.000002 0.000007 22 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.009837 23 H 0.000444 -0.000054 0.000002 0.000608 -0.000123 0.000392 24 C -0.168596 0.016594 0.009921 0.000767 0.002680 0.000070 25 C 0.065133 -0.041800 -0.000389 -0.001064 -0.022817 0.000036 26 C 0.223933 -0.009241 -0.038984 0.003508 0.006644 0.000058 27 C 0.277593 0.443494 0.005523 0.000268 0.012859 -0.000001 28 H 0.016272 -0.007596 0.000012 0.000146 0.000070 -0.000002 29 C 0.043361 0.025109 0.449845 -0.000388 0.000407 0.000013 30 H 0.001174 0.000058 -0.002239 0.000117 -0.000019 0.000013 31 C 5.114996 -0.084887 -0.050607 0.000122 -0.001948 0.000000 32 H -0.084887 0.513188 0.000055 0.000014 -0.000026 0.000000 33 H -0.050607 0.000055 0.491918 -0.000003 -0.000002 0.000000 34 H 0.000122 0.000014 -0.000003 0.314675 0.310620 0.000064 35 Cl -0.001948 -0.000026 -0.000002 0.310620 17.174093 -0.000016 36 H 0.000000 0.000000 0.000000 0.000064 -0.000016 0.632996 37 O 0.389996 0.012173 -0.010645 0.000000 -0.000024 -0.000000 38 C -0.065356 -0.000480 0.003887 0.000000 -0.000020 0.000000 39 H 0.004148 -0.000268 -0.000721 -0.000000 -0.000000 0.000000 40 H -0.010689 0.000204 0.003097 0.000000 0.000000 0.000000 41 H -0.007641 0.000180 0.001853 -0.000000 0.000005 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 2 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 0.000000 4 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 0.000000 -0.000000 0.000000 10 C 0.000001 -0.000000 0.000000 -0.000001 0.000000 11 C -0.000002 0.000001 -0.000000 0.000003 -0.000002 12 C 0.000016 0.000007 -0.000000 -0.000008 0.000010 13 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 0.000001 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 0.000000 0.000001 -0.000001 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.003034 0.001079 -0.000097 0.000375 0.000294 25 C 0.002084 -0.000950 0.000170 -0.000389 -0.000404 26 C 0.018322 -0.005886 0.000597 -0.002534 -0.002818 27 C -0.055226 0.001810 -0.001366 0.003099 0.002670 28 H -0.000151 0.000028 0.000000 -0.000002 -0.000003 29 C -0.101653 -0.010865 -0.001531 0.007977 0.007638 30 H -0.000054 -0.000106 0.000002 -0.000033 -0.000008 31 C 0.389996 -0.065356 0.004148 -0.010689 -0.007641 32 H 0.012173 -0.000480 -0.000268 0.000204 0.000180 33 H -0.010645 0.003887 -0.000721 0.003097 0.001853 34 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000024 -0.000020 -0.000000 0.000000 0.000005 36 H -0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.913762 0.249416 -0.029186 -0.043838 -0.044258 38 C 0.249416 4.746542 0.405343 0.408624 0.408837 39 H -0.029186 0.405343 0.536887 -0.021701 -0.020882 40 H -0.043838 0.408624 -0.021701 0.580265 -0.042382 41 H -0.044258 0.408837 -0.020882 -0.042382 0.578553 Mulliken charges: 1 1 C -0.206436 2 C -0.013985 3 C 0.128728 4 C -0.169845 5 C -0.137724 6 C -0.159901 7 C 0.147482 8 O -0.359890 9 C 0.016122 10 C -0.207414 11 C 0.078049 12 C 0.163031 13 O -0.278581 14 H 0.145623 15 H 0.126559 16 H 0.152931 17 H 0.090872 18 H 0.080481 19 H 0.098354 20 H 0.079197 21 H 0.149701 22 H 0.078914 23 H 0.116612 24 C -0.065390 25 C -0.123319 26 C -0.181298 27 C -0.201499 28 H 0.135710 29 C -0.210068 30 H 0.142582 31 C 0.260589 32 H 0.133481 33 H 0.137692 34 H 0.255936 35 Cl -0.418005 36 H 0.089424 37 O -0.297698 38 C -0.141914 39 H 0.128605 40 H 0.117932 41 H 0.118360 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.060814 2 C -0.013985 3 C 0.128728 4 C -0.043285 5 C 0.015206 6 C -0.010200 7 C 0.236906 8 O -0.359890 9 C 0.193391 10 C -0.036061 11 C 0.157246 12 C 0.279643 13 O -0.278581 24 C -0.065390 25 C 0.012392 26 C -0.038716 27 C -0.068018 29 C -0.072377 31 C 0.260589 35 Cl -0.162068 37 O -0.297698 38 C 0.222982 Electronic spatial extent (au): = 8522.4056 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0838 Y= 6.4489 Z= -0.0442 Tot= 6.5395 Quadrupole moment (field-independent basis, Debye-Ang): XX= -120.2592 YY= -145.4851 ZZ= -134.7488 XY= -12.1936 XZ= 8.9381 YZ= -8.7040 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.2385 YY= -11.9874 ZZ= -1.2511 XY= -12.1936 XZ= 8.9381 YZ= -8.7040 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -153.7973 YYY= 220.8746 ZZZ= 10.2444 XYY= 25.0278 XXY= 44.7098 XXZ= -30.6515 XZZ= -20.7991 YZZ= 60.0842 YYZ= 22.3181 XYZ= 3.2154 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6838.0774 YYYY= -3003.4325 ZZZZ= -515.5424 XXXY= -214.1826 XXXZ= 359.5880 YYYX= -49.5947 YYYZ= -55.5460 ZZZX= -21.5651 ZZZY= -22.4619 XXYY= -1799.6644 XXZZ= -1426.7400 YYZZ= -590.1579 XXYZ= -53.9319 YYXZ= 21.0006 ZZXY= 38.9437 N-N= 1.936674032552D+03 E-N=-7.119118873851D+03 KE= 1.378398847182D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 418.629 6.446 344.142 21.060 -35.877 290.831 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54170 LenP2D= 110163. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000392298 0.000138099 -0.000127055 2 6 0.000226950 0.000480547 0.000309164 3 6 -0.000013051 0.000632162 0.000507078 4 6 -0.000141311 0.000600278 0.000330110 5 6 -0.000121663 0.000222545 -0.000081118 6 6 0.000207812 -0.000000894 -0.000282461 7 6 0.000342304 0.000510575 0.000194140 8 8 0.000044628 0.000725058 0.000242628 9 6 -0.000249902 0.000494507 0.000233699 10 6 -0.000122768 0.000136506 -0.000017624 11 6 0.000259699 0.000219933 -0.000129278 12 6 0.000363880 0.000112370 -0.000012107 13 8 0.000084871 0.000179381 0.000976430 14 1 0.000779437 -0.000100032 -0.000384413 15 1 -0.000453957 0.000845816 0.000560879 16 1 -0.000382337 0.000076962 -0.000258343 17 1 -0.000284171 -0.000067572 0.000055371 18 1 -0.000140849 -0.000097238 -0.000076445 19 1 -0.000508861 0.000526426 0.000350842 20 1 0.000382023 0.000115993 -0.000210328 21 1 0.000264967 -0.000347637 -0.000560427 22 1 -0.000313722 0.000572059 0.000281744 23 1 0.000156617 0.001021447 0.000197799 24 6 0.000366176 -0.000039046 -0.000126142 25 6 0.000367065 -0.000039999 -0.000129419 26 6 0.000359627 -0.000295767 -0.000228123 27 6 0.000346119 -0.000007091 -0.000092361 28 1 0.000359964 -0.000018793 -0.000111594 29 6 0.000333876 -0.000202497 -0.000161878 30 1 0.000383203 -0.000524276 -0.000359584 31 6 0.000310612 0.000017839 -0.000047031 32 1 0.000367024 0.000138292 0.000009481 33 1 0.000344738 -0.000176721 -0.000153413 34 1 -0.003571456 -0.004317584 -0.000207669 35 17 -0.002523708 -0.002539019 -0.000995994 36 1 0.000593439 0.000477258 0.000228428 37 8 0.000263876 0.000252081 0.000121895 38 6 0.000245963 0.000096295 0.000061549 39 1 0.000244864 0.000079670 0.000059255 40 1 0.000164412 0.000095284 -0.000074895 41 1 0.000271314 0.000006783 0.000107211 ------------------------------------------------------------------- Cartesian Forces: Max 0.004317584 RMS 0.000687860 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 40 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 1.39763 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.312409 -0.408063 0.154695 2 6 0 2.995311 -0.244552 -0.259477 3 6 0 2.160597 -1.354846 -0.281143 4 6 0 2.627248 -2.628140 0.019723 5 6 0 3.956439 -2.776493 0.401709 6 6 0 4.790403 -1.666873 0.496792 7 6 0 2.438439 1.065609 -0.730942 8 8 0 3.129831 2.149094 -0.116792 9 6 0 2.195392 3.216084 0.043510 10 6 0 0.895522 2.528336 0.441313 11 6 0 0.918505 1.270896 -0.438511 12 6 0 0.290536 0.044668 0.189983 13 8 0 0.817730 -1.132343 -0.563948 14 1 0 4.951518 0.460310 0.214867 15 1 0 1.967355 -3.481415 -0.024716 16 1 0 4.331553 -3.759694 0.651222 17 1 0 0.017671 3.146294 0.269258 18 1 0 0.928020 2.258537 1.497843 19 1 0 2.595026 3.891508 0.795497 20 1 0 0.421773 1.472813 -1.384424 21 1 0 5.810242 -1.781439 0.836469 22 1 0 2.079173 3.758854 -0.901468 23 1 0 0.669486 -0.091963 1.203501 24 6 0 -1.210309 -0.017173 0.225380 25 6 0 -1.833360 -0.679336 1.290176 26 6 0 -2.024269 0.535463 -0.759610 27 6 0 -3.207089 -0.807297 1.356232 28 1 0 -1.227541 -1.111584 2.075669 29 6 0 -3.410692 0.420017 -0.708963 30 1 0 -1.591861 1.073954 -1.590438 31 6 0 -4.009840 -0.267438 0.346585 32 1 0 -3.680878 -1.327926 2.176970 33 1 0 -4.007615 0.866112 -1.489109 34 1 0 -0.015060 -2.336449 -0.593298 35 17 0 -0.739564 -3.497628 -0.656462 36 1 0 2.580662 1.120750 -1.816950 37 8 0 -5.345608 -0.458977 0.480977 38 6 0 -6.216110 0.047242 -0.528635 39 1 0 -7.219138 -0.242404 -0.229633 40 1 0 -6.155181 1.134873 -0.591719 41 1 0 -5.986723 -0.389379 -1.502134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390332 0.000000 3 C 2.390951 1.389233 0.000000 4 C 2.790471 2.427945 1.389087 0.000000 5 C 2.407736 2.787770 2.390066 1.390924 0.000000 6 C 1.389284 2.411907 2.760149 2.414719 1.391329 7 C 2.543192 1.499636 2.477523 3.773981 4.283570 8 O 2.830415 2.401665 3.639234 4.805538 5.021308 9 C 4.198638 3.564782 4.582577 5.860207 6.256243 10 C 4.514389 3.548116 4.147465 5.455810 6.124704 11 C 3.832673 2.577161 2.908965 4.281619 5.129948 12 C 4.047428 2.757076 2.382799 3.554310 4.630618 13 O 3.640578 2.371230 1.390244 2.419181 3.672495 14 H 1.079886 2.132740 3.366015 3.870250 3.391458 15 H 3.870008 3.404275 2.150673 1.079589 2.152954 16 H 3.388265 3.869256 3.371298 2.140995 1.081504 17 H 5.575962 4.543538 5.015510 6.341629 7.114130 18 H 4.513191 3.691520 4.211957 5.380691 5.976986 19 H 4.674007 4.287212 5.373278 6.565720 6.816946 20 H 4.587334 3.292104 3.498056 4.863494 5.808678 21 H 2.143474 3.389241 3.840696 3.393439 2.148426 22 H 4.844174 4.156768 5.151831 6.476317 6.923378 23 H 3.804050 2.751917 2.454069 3.415605 4.318985 24 C 5.536985 4.239578 3.661822 4.646105 5.860053 25 C 6.255667 5.089845 4.344773 5.030796 6.221672 26 C 6.471451 5.104384 4.616850 5.679116 6.934449 27 C 7.625348 6.434047 5.638517 6.256295 7.490326 28 H 5.905601 4.902767 4.134395 4.624528 5.696289 29 C 7.815236 6.456048 5.862801 6.802865 8.107150 30 H 6.332635 4.955003 4.657710 5.839435 7.041180 31 C 8.325649 7.031357 6.296888 7.051999 8.352245 32 H 8.296287 7.188982 6.337655 6.792402 7.973613 33 H 8.576037 7.196287 6.666235 7.649038 8.959348 34 H 4.796369 3.681006 2.407170 2.728126 4.117825 35 Cl 5.977108 4.968842 3.625371 3.542409 4.867464 36 H 3.037038 2.112275 2.943422 4.174891 4.690812 37 O 9.663661 8.376465 7.597797 8.275534 9.586722 38 C 10.560490 9.219971 8.496842 9.255450 10.598102 39 H 11.539139 10.214492 9.445613 10.134359 11.476659 40 H 10.606989 9.259843 8.686042 9.574194 10.887173 41 H 10.431565 9.068743 8.294684 9.029319 10.401414 6 7 8 9 10 6 C 0.000000 7 C 3.808611 0.000000 8 O 4.206612 1.424479 0.000000 9 C 5.548226 2.298563 1.427354 0.000000 10 C 5.724767 2.427827 2.333976 1.523452 0.000000 11 C 4.949431 1.561364 2.400978 2.376246 1.534853 12 C 4.824138 2.550277 3.547438 3.702406 2.568615 13 O 4.146447 2.735978 4.039008 4.601714 3.796995 14 H 2.151824 2.752545 2.506099 3.901266 4.558411 15 H 3.396195 4.625592 5.749996 6.701728 6.122346 16 H 2.148091 5.364495 6.078467 7.320791 7.168661 17 H 6.782132 3.345111 3.290742 2.190503 1.087243 18 H 5.597227 2.944814 2.732581 2.153651 1.090919 19 H 5.983686 3.215624 2.038209 1.086917 2.207260 20 H 5.699257 2.158657 3.065587 2.867703 2.161454 21 H 1.081008 4.683109 4.852051 6.218614 6.548648 22 H 6.224501 2.722448 2.076277 1.095943 2.172156 23 H 4.467856 2.865525 3.580336 3.823237 2.738246 24 C 6.229263 3.924325 4.862777 4.699556 3.310705 25 C 6.743806 5.037660 5.883267 5.741021 4.296106 26 C 7.271078 4.494179 5.438912 5.063228 3.733489 27 C 8.089338 6.303655 7.146090 6.862772 5.366092 28 H 6.246347 5.104571 5.867333 5.880039 4.519683 29 C 8.547918 5.884692 6.791083 6.309705 4.930681 30 H 7.252720 4.120937 5.061810 4.647772 3.525664 31 C 8.912085 6.672210 7.551771 7.122618 5.646938 32 H 8.642944 7.185472 7.983531 7.728533 6.231107 33 H 9.368294 6.493554 7.380544 6.807980 5.525421 34 H 4.972836 4.196737 5.498863 6.010179 5.056255 35 Cl 5.938198 5.561330 6.866508 7.360561 6.339626 36 H 4.243489 1.096669 2.061459 2.828457 3.149722 37 O 10.207741 8.023995 8.887768 8.400246 6.919343 38 C 11.186287 8.716606 9.588222 9.006791 7.594204 39 H 12.115522 9.758637 10.622295 10.033400 8.600864 40 H 11.350790 8.595027 9.352306 8.629428 7.260943 41 H 11.035132 8.584585 9.564234 9.073885 7.723687 11 12 13 14 15 11 C 0.000000 12 C 1.514260 0.000000 13 O 2.408619 1.493888 0.000000 14 H 4.165230 4.679544 4.497922 0.000000 15 H 4.884237 3.910381 2.670309 4.949730 0.000000 16 H 6.176022 5.569177 4.552644 4.287564 2.474624 17 H 2.197626 3.114615 4.431824 5.617857 6.914783 18 H 2.173705 2.649170 3.970040 4.590009 6.028719 19 H 3.346805 4.524986 5.499631 4.202773 7.444912 20 H 1.087320 2.129690 2.759855 4.909326 5.364886 21 H 5.905202 5.849766 5.225674 2.479765 4.289445 22 H 2.784136 4.264465 5.062506 4.514085 7.294018 23 H 2.148394 1.090637 2.056269 4.429243 3.831627 24 C 2.575213 1.502535 2.445319 6.180308 4.707555 25 C 3.790056 2.499108 3.266691 6.963451 4.901634 26 C 3.050227 2.549692 3.301033 7.043923 5.710380 27 C 4.955857 3.784093 4.471232 8.335011 5.986051 28 H 4.074657 2.682776 3.339333 6.641852 4.498342 29 C 4.420303 3.827281 4.506706 8.413182 6.679278 30 H 2.769053 2.787964 3.424552 6.815533 5.989231 31 C 5.222206 4.314530 4.988243 8.991825 6.796644 32 H 5.894823 4.648038 5.271466 9.031384 6.433309 33 H 5.053145 4.687027 5.304121 9.128761 7.532974 34 H 3.729402 2.525201 1.464334 5.756899 2.358856 35 Cl 5.053268 3.784896 2.833425 6.986623 2.779708 36 H 2.164579 3.229615 3.123199 3.191460 4.976763 37 O 6.563309 5.666079 6.287450 10.341504 7.929078 38 C 7.239350 6.546209 7.132151 11.199970 8.926055 39 H 8.279791 7.526864 8.092898 12.199026 9.742937 40 H 7.076652 6.583833 7.332293 11.156360 9.359871 41 H 7.181224 6.515799 6.908891 11.104737 8.660878 16 17 18 19 20 16 H 0.000000 17 H 8.151574 0.000000 18 H 6.965624 1.768126 0.000000 19 H 7.847116 2.734050 2.436964 0.000000 20 H 6.841737 2.387154 3.030035 3.914738 0.000000 21 H 2.476758 7.626150 6.371414 6.520860 6.675187 22 H 8.000790 2.448595 3.054963 1.778593 2.864648 23 H 5.212293 3.432781 2.382924 4.443220 3.034343 24 C 6.700749 3.393727 3.372012 5.484832 2.734084 25 C 6.921200 4.370817 4.037257 6.383410 4.107414 26 C 7.799698 3.470523 4.096473 5.917709 2.692979 27 C 8.126796 5.216462 5.149613 7.487171 5.087115 28 H 6.320210 4.789907 4.042034 6.425090 4.622942 29 C 8.902946 4.488115 5.203323 7.098119 4.031428 30 H 7.967184 3.216155 4.158186 5.582231 2.063068 31 C 9.048066 5.280189 5.664663 7.818095 5.065970 32 H 8.511195 6.110424 5.879274 8.278763 6.112234 33 H 9.773476 4.949143 5.934748 7.613627 4.471971 34 H 4.739989 5.550275 5.135774 6.894110 3.914994 35 Cl 5.243562 6.750709 6.368305 8.235715 5.155959 36 H 5.742494 3.876083 3.874744 3.808173 2.229760 37 O 10.226004 6.465877 6.912113 9.059763 6.361935 38 C 11.275550 7.007195 7.748227 9.704010 6.842961 39 H 12.106432 8.006470 8.695692 10.698501 7.915745 40 H 11.639299 6.549137 7.469981 9.278443 6.633166 41 H 11.066291 7.189685 7.989055 9.861618 6.674611 21 22 23 24 25 21 H 0.000000 22 H 6.901895 0.000000 23 H 5.423690 4.609436 0.000000 24 C 7.264585 5.133113 2.120364 0.000000 25 C 7.735963 6.309417 2.572306 1.400159 0.000000 26 C 8.324366 5.220020 3.391723 1.392172 2.390357 27 C 9.084678 7.341084 3.944980 2.426985 1.381257 28 H 7.177375 6.596883 2.323579 2.149792 1.082060 29 C 9.605227 6.428336 4.535140 2.430189 2.773646 30 H 8.296642 4.599984 3.778776 2.152518 3.380871 31 C 9.948176 7.405724 4.760378 2.813308 2.407715 32 H 9.596039 8.278303 4.626112 3.410351 2.149511 33 H 10.431115 6.764782 5.481180 3.397733 3.852301 34 H 6.023820 6.452403 2.955471 2.734574 3.098340 35 Cl 6.933549 7.788571 4.128370 3.621162 3.595630 36 H 5.088568 2.837110 3.774439 4.453924 5.690178 37 O 11.239585 8.650354 6.069440 4.166680 3.610990 38 C 12.240944 9.095426 7.101486 5.062680 4.800468 39 H 13.163204 10.144950 8.019158 6.030240 5.613140 40 H 12.398223 8.647878 7.162682 5.142627 5.050844 41 H 12.106828 9.089957 7.191248 5.092836 5.013133 26 27 28 29 30 26 C 0.000000 27 C 2.771075 0.000000 28 H 3.374367 2.128096 0.000000 29 C 1.392142 2.410972 3.855662 0.000000 30 H 1.080382 3.851095 4.283649 2.124330 0.000000 31 C 2.410562 1.398301 3.382825 1.394903 3.376095 32 H 3.852282 1.081268 2.464940 3.384807 4.932179 33 H 2.138962 3.396632 4.934343 1.078863 2.426796 34 H 3.508912 4.040795 3.177073 4.375135 3.887344 35 Cl 4.234021 4.168633 3.660037 4.741901 4.743215 36 H 4.760874 6.876374 5.885424 6.133105 4.178928 37 O 3.682290 2.336805 4.464013 2.435670 4.553159 38 C 4.226493 3.652008 5.745529 2.835816 4.854405 39 H 5.279452 4.350932 6.478358 3.895230 5.937242 40 H 4.177548 4.032094 6.036817 2.838483 4.671728 41 H 4.136148 4.008900 5.997672 2.814282 4.632922 31 32 33 34 35 31 C 0.000000 32 H 2.140832 0.000000 33 H 2.157478 4.284939 0.000000 34 H 4.595917 4.704224 5.196092 0.000000 35 Cl 4.704778 4.624637 5.515042 1.370121 0.000000 36 H 7.074084 7.820121 6.601342 4.493031 5.805175 37 O 1.356106 2.530374 2.725312 5.752713 5.634076 38 C 2.394297 3.954591 2.543719 6.643733 6.524952 39 H 3.260712 4.414678 3.623391 7.511060 7.263852 40 H 2.729354 4.455692 2.342985 7.053450 7.126932 41 H 2.709372 4.442252 2.343778 6.346482 6.157033 36 37 38 39 40 36 H 0.000000 37 O 8.402485 0.000000 38 C 8.955187 1.425955 0.000000 39 H 10.020671 2.015437 1.085984 0.000000 40 H 8.821357 2.084813 1.091161 1.777640 0.000000 41 H 8.705153 2.085330 1.091310 1.777556 1.783417 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4280215 0.1606798 0.1243492 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1935.7095096308 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1935.6173435286 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54161 LenP2D= 110137. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.76D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001532 -0.001343 -0.000264 Rot= 1.000000 -0.000144 0.000013 0.000076 Ang= -0.02 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26054427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2944 1916. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2921. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2941 2843. Error on total polarization charges = 0.01927 SCF Done: E(RB3LYP) = -1383.69503573 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.49710293D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54161 LenP2D= 110137. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 39 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 42 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 120 vectors produced by pass 0 Test12= 7.35D-14 1.00D-09 XBig12= 1.18D-01 1.15D-01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 7.35D-14 1.00D-09 XBig12= 2.73D-02 4.62D-02. 120 vectors produced by pass 2 Test12= 7.35D-14 1.00D-09 XBig12= 3.55D-04 2.04D-03. 120 vectors produced by pass 3 Test12= 7.35D-14 1.00D-09 XBig12= 2.09D-06 1.28D-04. 120 vectors produced by pass 4 Test12= 7.35D-14 1.00D-09 XBig12= 5.84D-09 4.49D-06. 117 vectors produced by pass 5 Test12= 7.35D-14 1.00D-09 XBig12= 1.23D-11 2.08D-07. 47 vectors produced by pass 6 Test12= 7.35D-14 1.00D-09 XBig12= 2.04D-14 9.35D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 764 with 126 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.48974 -19.18713 -19.16827 -19.13849 -10.25307 Alpha occ. eigenvalues -- -10.24663 -10.24498 -10.23745 -10.22489 -10.22087 Alpha occ. eigenvalues -- -10.19257 -10.19120 -10.18962 -10.18904 -10.18717 Alpha occ. eigenvalues -- -10.18499 -10.18435 -10.18338 -10.18227 -10.17985 Alpha occ. eigenvalues -- -10.17972 -10.17852 -9.42371 -7.18282 -7.17771 Alpha occ. eigenvalues -- -7.17764 -1.08792 -1.07786 -1.05221 -0.87658 Alpha occ. eigenvalues -- -0.86811 -0.82773 -0.80513 -0.78976 -0.77985 Alpha occ. eigenvalues -- -0.76438 -0.75433 -0.73774 -0.71165 -0.67484 Alpha occ. eigenvalues -- -0.64022 -0.63293 -0.62368 -0.60426 -0.59793 Alpha occ. eigenvalues -- -0.56705 -0.55255 -0.54660 -0.52341 -0.51439 Alpha occ. eigenvalues -- -0.50678 -0.49124 -0.48441 -0.48016 -0.47722 Alpha occ. eigenvalues -- -0.46662 -0.45641 -0.45601 -0.44434 -0.44195 Alpha occ. eigenvalues -- -0.43603 -0.42437 -0.42034 -0.40135 -0.39547 Alpha occ. eigenvalues -- -0.39227 -0.38377 -0.37990 -0.37225 -0.37033 Alpha occ. eigenvalues -- -0.36095 -0.35227 -0.34561 -0.33950 -0.33717 Alpha occ. eigenvalues -- -0.32868 -0.31557 -0.30811 -0.30627 -0.27313 Alpha occ. eigenvalues -- -0.26961 -0.26436 -0.25277 -0.23781 Alpha virt. eigenvalues -- -0.03028 -0.02711 -0.02287 -0.01286 0.03511 Alpha virt. eigenvalues -- 0.04674 0.04848 0.05537 0.05839 0.06278 Alpha virt. eigenvalues -- 0.07164 0.07825 0.08601 0.08870 0.09161 Alpha virt. eigenvalues -- 0.09803 0.10187 0.10575 0.10837 0.11450 Alpha virt. eigenvalues -- 0.11742 0.12142 0.12406 0.12564 0.13464 Alpha virt. eigenvalues -- 0.13537 0.13976 0.14708 0.15322 0.15580 Alpha virt. eigenvalues -- 0.16521 0.17160 0.17585 0.17787 0.18634 Alpha virt. eigenvalues -- 0.19027 0.19501 0.19937 0.20057 0.20528 Alpha virt. eigenvalues -- 0.20777 0.21208 0.21779 0.22156 0.22666 Alpha virt. eigenvalues -- 0.22991 0.23339 0.23576 0.24211 0.24560 Alpha virt. eigenvalues -- 0.25000 0.25400 0.26394 0.26606 0.26694 Alpha virt. eigenvalues -- 0.27686 0.28319 0.28964 0.29313 0.29490 Alpha virt. eigenvalues -- 0.30038 0.30903 0.31502 0.31627 0.31780 Alpha virt. eigenvalues -- 0.32381 0.32637 0.33515 0.33965 0.34181 Alpha virt. eigenvalues -- 0.34574 0.34960 0.35664 0.36087 0.36337 Alpha virt. eigenvalues -- 0.36394 0.36952 0.37173 0.37973 0.38440 Alpha virt. eigenvalues -- 0.38829 0.39021 0.39544 0.39754 0.39999 Alpha virt. eigenvalues -- 0.40120 0.40799 0.41209 0.41616 0.41714 Alpha virt. eigenvalues -- 0.42041 0.42543 0.42826 0.43114 0.43533 Alpha virt. eigenvalues -- 0.43737 0.43973 0.44340 0.44803 0.45304 Alpha virt. eigenvalues -- 0.45615 0.45832 0.46207 0.46531 0.47017 Alpha virt. eigenvalues -- 0.47201 0.47510 0.48518 0.48945 0.49110 Alpha virt. eigenvalues -- 0.49466 0.50006 0.50527 0.50867 0.51457 Alpha virt. eigenvalues -- 0.52227 0.52914 0.53275 0.53840 0.54214 Alpha virt. eigenvalues -- 0.55169 0.56504 0.57493 0.58370 0.59288 Alpha virt. eigenvalues -- 0.59826 0.60322 0.61140 0.61309 0.61633 Alpha virt. eigenvalues -- 0.62174 0.62621 0.63238 0.63454 0.64012 Alpha virt. eigenvalues -- 0.64672 0.64844 0.65406 0.66056 0.66877 Alpha virt. eigenvalues -- 0.66994 0.67241 0.67504 0.68654 0.69669 Alpha virt. eigenvalues -- 0.70279 0.70697 0.70820 0.71247 0.71982 Alpha virt. eigenvalues -- 0.72270 0.73228 0.73621 0.74131 0.74695 Alpha virt. eigenvalues -- 0.75089 0.76269 0.76512 0.77619 0.78521 Alpha virt. eigenvalues -- 0.79065 0.79331 0.80064 0.81082 0.81322 Alpha virt. eigenvalues -- 0.81709 0.82550 0.82843 0.83309 0.84072 Alpha virt. eigenvalues -- 0.84592 0.85541 0.86679 0.86848 0.87123 Alpha virt. eigenvalues -- 0.87600 0.87834 0.87904 0.89373 0.89595 Alpha virt. eigenvalues -- 0.90717 0.91306 0.92629 0.93071 0.93636 Alpha virt. eigenvalues -- 0.94192 0.95054 0.95255 0.95840 0.96702 Alpha virt. eigenvalues -- 0.97104 0.97371 0.97556 0.99171 0.99285 Alpha virt. eigenvalues -- 0.99642 1.00070 1.00550 1.01596 1.01952 Alpha virt. eigenvalues -- 1.02406 1.03605 1.03981 1.04562 1.05053 Alpha virt. eigenvalues -- 1.05906 1.06185 1.06834 1.07194 1.07624 Alpha virt. eigenvalues -- 1.07807 1.08394 1.08682 1.10097 1.10309 Alpha virt. eigenvalues -- 1.11471 1.12725 1.13294 1.13630 1.14395 Alpha virt. eigenvalues -- 1.15350 1.16176 1.16217 1.16713 1.17313 Alpha virt. eigenvalues -- 1.17697 1.18856 1.19263 1.19586 1.20066 Alpha virt. eigenvalues -- 1.20830 1.21576 1.22354 1.22695 1.23596 Alpha virt. eigenvalues -- 1.24235 1.24781 1.25566 1.25902 1.26747 Alpha virt. eigenvalues -- 1.26976 1.28064 1.28907 1.29204 1.30153 Alpha virt. eigenvalues -- 1.30700 1.31304 1.31666 1.32528 1.32829 Alpha virt. eigenvalues -- 1.33405 1.33780 1.34038 1.34505 1.35391 Alpha virt. eigenvalues -- 1.36139 1.37365 1.37501 1.38152 1.38313 Alpha virt. eigenvalues -- 1.39367 1.39536 1.40081 1.40597 1.40723 Alpha virt. eigenvalues -- 1.41172 1.41620 1.42380 1.42688 1.43305 Alpha virt. eigenvalues -- 1.43611 1.44061 1.45355 1.46045 1.46645 Alpha virt. eigenvalues -- 1.47074 1.47558 1.48713 1.49087 1.49279 Alpha virt. eigenvalues -- 1.50163 1.51418 1.51646 1.52292 1.52459 Alpha virt. eigenvalues -- 1.53118 1.54060 1.54526 1.54888 1.55201 Alpha virt. eigenvalues -- 1.56480 1.56818 1.57054 1.58699 1.59491 Alpha virt. eigenvalues -- 1.60276 1.60567 1.61487 1.62662 1.63300 Alpha virt. eigenvalues -- 1.63841 1.64160 1.65262 1.66307 1.66693 Alpha virt. eigenvalues -- 1.67543 1.67699 1.68765 1.69310 1.69511 Alpha virt. eigenvalues -- 1.69741 1.71450 1.72535 1.74098 1.75230 Alpha virt. eigenvalues -- 1.75443 1.75554 1.75767 1.78353 1.78549 Alpha virt. eigenvalues -- 1.79547 1.79971 1.80470 1.81463 1.82761 Alpha virt. eigenvalues -- 1.83521 1.85343 1.86023 1.86546 1.87638 Alpha virt. eigenvalues -- 1.88382 1.88599 1.90064 1.91235 1.91461 Alpha virt. eigenvalues -- 1.93858 1.94181 1.94839 1.95517 1.96893 Alpha virt. eigenvalues -- 1.97451 1.98948 1.99636 1.99973 2.01509 Alpha virt. eigenvalues -- 2.01921 2.02493 2.02601 2.03985 2.05389 Alpha virt. eigenvalues -- 2.06237 2.07318 2.08204 2.08868 2.09363 Alpha virt. eigenvalues -- 2.10963 2.11438 2.11617 2.12634 2.13877 Alpha virt. eigenvalues -- 2.13950 2.14747 2.15848 2.16186 2.16564 Alpha virt. eigenvalues -- 2.16928 2.18687 2.19290 2.20301 2.20842 Alpha virt. eigenvalues -- 2.22707 2.23457 2.23881 2.24518 2.25477 Alpha virt. eigenvalues -- 2.26397 2.27074 2.27535 2.28596 2.29421 Alpha virt. eigenvalues -- 2.31111 2.32131 2.33672 2.34765 2.35485 Alpha virt. eigenvalues -- 2.36529 2.38162 2.39214 2.39449 2.40405 Alpha virt. eigenvalues -- 2.40817 2.41869 2.42515 2.44396 2.44531 Alpha virt. eigenvalues -- 2.46229 2.47112 2.48878 2.50052 2.50775 Alpha virt. eigenvalues -- 2.53125 2.55668 2.56006 2.56823 2.57377 Alpha virt. eigenvalues -- 2.57987 2.58511 2.60564 2.61475 2.63186 Alpha virt. eigenvalues -- 2.63833 2.65043 2.65492 2.65703 2.66746 Alpha virt. eigenvalues -- 2.68105 2.69230 2.69810 2.70446 2.70965 Alpha virt. eigenvalues -- 2.71456 2.71578 2.72466 2.72794 2.74054 Alpha virt. eigenvalues -- 2.75823 2.75975 2.76337 2.76765 2.77885 Alpha virt. eigenvalues -- 2.77956 2.78510 2.78962 2.79525 2.79744 Alpha virt. eigenvalues -- 2.80080 2.80372 2.81313 2.82562 2.83005 Alpha virt. eigenvalues -- 2.83693 2.84067 2.85068 2.86092 2.86409 Alpha virt. eigenvalues -- 2.86828 2.87134 2.88061 2.88874 2.89204 Alpha virt. eigenvalues -- 2.90311 2.90721 2.91475 2.91710 2.93097 Alpha virt. eigenvalues -- 2.93912 2.94487 2.94904 2.95708 2.96321 Alpha virt. eigenvalues -- 2.97133 2.98173 2.98768 2.99505 2.99928 Alpha virt. eigenvalues -- 3.00739 3.01468 3.01871 3.02211 3.02735 Alpha virt. eigenvalues -- 3.03229 3.03469 3.04367 3.04727 3.05074 Alpha virt. eigenvalues -- 3.05385 3.05685 3.06096 3.07171 3.07515 Alpha virt. eigenvalues -- 3.07838 3.08791 3.09225 3.09532 3.10774 Alpha virt. eigenvalues -- 3.11271 3.12071 3.12671 3.13608 3.13855 Alpha virt. eigenvalues -- 3.14173 3.14866 3.16080 3.16462 3.16911 Alpha virt. eigenvalues -- 3.16981 3.17738 3.18476 3.18893 3.19299 Alpha virt. eigenvalues -- 3.20324 3.20591 3.21528 3.22069 3.22883 Alpha virt. eigenvalues -- 3.23131 3.24114 3.24154 3.24782 3.25590 Alpha virt. eigenvalues -- 3.26275 3.26513 3.27304 3.27918 3.29163 Alpha virt. eigenvalues -- 3.29677 3.29923 3.30199 3.30509 3.30824 Alpha virt. eigenvalues -- 3.31200 3.31707 3.32102 3.32408 3.33834 Alpha virt. eigenvalues -- 3.34353 3.34700 3.35355 3.35405 3.37128 Alpha virt. eigenvalues -- 3.37504 3.38013 3.38560 3.39569 3.39853 Alpha virt. eigenvalues -- 3.40466 3.41260 3.41939 3.42694 3.42849 Alpha virt. eigenvalues -- 3.43537 3.44272 3.45041 3.45268 3.46629 Alpha virt. eigenvalues -- 3.47322 3.47691 3.48268 3.48600 3.48769 Alpha virt. eigenvalues -- 3.49647 3.50559 3.50787 3.51840 3.52746 Alpha virt. eigenvalues -- 3.53373 3.53692 3.54341 3.55321 3.55655 Alpha virt. eigenvalues -- 3.56049 3.57101 3.57802 3.58615 3.58996 Alpha virt. eigenvalues -- 3.59452 3.59841 3.60808 3.61737 3.62285 Alpha virt. eigenvalues -- 3.62803 3.63650 3.64451 3.66007 3.66089 Alpha virt. eigenvalues -- 3.66776 3.68031 3.68314 3.68730 3.69623 Alpha virt. eigenvalues -- 3.70394 3.70934 3.72341 3.73074 3.73306 Alpha virt. eigenvalues -- 3.74644 3.74979 3.76067 3.76379 3.77518 Alpha virt. eigenvalues -- 3.78142 3.78288 3.78940 3.79078 3.80011 Alpha virt. eigenvalues -- 3.80446 3.80964 3.81179 3.82259 3.82937 Alpha virt. eigenvalues -- 3.83337 3.84236 3.84279 3.85357 3.85662 Alpha virt. eigenvalues -- 3.85753 3.86845 3.87112 3.87452 3.88607 Alpha virt. eigenvalues -- 3.89334 3.90173 3.91260 3.92057 3.92522 Alpha virt. eigenvalues -- 3.93017 3.93337 3.94382 3.95423 3.95697 Alpha virt. eigenvalues -- 3.96474 3.97892 3.98099 3.98560 3.99612 Alpha virt. eigenvalues -- 4.00713 4.01076 4.01563 4.02130 4.03570 Alpha virt. eigenvalues -- 4.04089 4.04655 4.05920 4.06538 4.07041 Alpha virt. eigenvalues -- 4.08077 4.08507 4.09544 4.10202 4.10783 Alpha virt. eigenvalues -- 4.11069 4.11987 4.12757 4.13401 4.13755 Alpha virt. eigenvalues -- 4.14440 4.15058 4.15856 4.16523 4.17151 Alpha virt. eigenvalues -- 4.17447 4.19000 4.19862 4.21012 4.21325 Alpha virt. eigenvalues -- 4.22258 4.22537 4.22780 4.23723 4.24483 Alpha virt. eigenvalues -- 4.24690 4.25403 4.25526 4.25827 4.25984 Alpha virt. eigenvalues -- 4.26853 4.27211 4.28664 4.29628 4.30169 Alpha virt. eigenvalues -- 4.31347 4.31984 4.33244 4.33758 4.34001 Alpha virt. eigenvalues -- 4.34944 4.35743 4.36843 4.37809 4.39058 Alpha virt. eigenvalues -- 4.39811 4.40579 4.41461 4.42374 4.43152 Alpha virt. eigenvalues -- 4.45461 4.46141 4.47179 4.48259 4.48831 Alpha virt. eigenvalues -- 4.49471 4.50196 4.51600 4.52479 4.53439 Alpha virt. eigenvalues -- 4.54798 4.55890 4.56355 4.57108 4.57258 Alpha virt. eigenvalues -- 4.58527 4.59730 4.59868 4.61321 4.63167 Alpha virt. eigenvalues -- 4.64194 4.65612 4.66296 4.67190 4.68006 Alpha virt. eigenvalues -- 4.68724 4.70283 4.71451 4.71935 4.72500 Alpha virt. eigenvalues -- 4.73664 4.73874 4.74557 4.74610 4.75160 Alpha virt. eigenvalues -- 4.75895 4.76089 4.76989 4.77328 4.79038 Alpha virt. eigenvalues -- 4.79320 4.80457 4.80889 4.83148 4.84779 Alpha virt. eigenvalues -- 4.86607 4.88431 4.89212 4.90692 4.92136 Alpha virt. eigenvalues -- 4.92922 4.93778 4.95196 4.97264 4.97575 Alpha virt. eigenvalues -- 4.98043 4.99124 4.99891 5.01121 5.01757 Alpha virt. eigenvalues -- 5.02144 5.04131 5.04427 5.04789 5.06036 Alpha virt. eigenvalues -- 5.06917 5.10000 5.10188 5.11288 5.13413 Alpha virt. eigenvalues -- 5.14856 5.15738 5.17156 5.18092 5.18389 Alpha virt. eigenvalues -- 5.19158 5.20272 5.21267 5.23277 5.24091 Alpha virt. eigenvalues -- 5.26103 5.26307 5.27597 5.29571 5.30157 Alpha virt. eigenvalues -- 5.32307 5.33243 5.33965 5.34299 5.35384 Alpha virt. eigenvalues -- 5.36624 5.38282 5.39255 5.41268 5.41544 Alpha virt. eigenvalues -- 5.42382 5.42883 5.44975 5.48102 5.48765 Alpha virt. eigenvalues -- 5.50364 5.53113 5.53734 5.54375 5.55960 Alpha virt. eigenvalues -- 5.57464 5.57628 5.58022 5.60665 5.61833 Alpha virt. eigenvalues -- 5.63738 5.64713 5.66826 5.68320 5.70548 Alpha virt. eigenvalues -- 5.72166 5.73355 5.74647 5.77767 5.78675 Alpha virt. eigenvalues -- 5.80526 5.81104 5.84312 5.86560 5.87235 Alpha virt. eigenvalues -- 5.89122 5.91217 5.96990 5.98690 6.00524 Alpha virt. eigenvalues -- 6.03920 6.05681 6.08958 6.10526 6.16411 Alpha virt. eigenvalues -- 6.20368 6.26204 6.28808 6.34968 6.36372 Alpha virt. eigenvalues -- 6.37281 6.49366 6.50837 6.70089 6.75235 Alpha virt. eigenvalues -- 6.78575 6.81790 6.87783 6.88648 6.93145 Alpha virt. eigenvalues -- 6.93538 7.05180 7.08222 7.25573 7.30367 Alpha virt. eigenvalues -- 7.36222 7.39679 7.42367 7.49179 7.59662 Alpha virt. eigenvalues -- 8.07256 8.08841 8.13004 8.18052 8.50295 Alpha virt. eigenvalues -- 10.73046 10.77303 11.20560 22.60119 22.70574 Alpha virt. eigenvalues -- 22.98934 23.03351 23.12546 23.14534 23.19899 Alpha virt. eigenvalues -- 23.20627 23.22049 23.23020 23.27274 23.29075 Alpha virt. eigenvalues -- 23.30587 23.41617 23.50263 23.57688 24.01540 Alpha virt. eigenvalues -- 24.03518 25.90090 44.33373 44.43729 44.56189 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.357032 0.189449 -0.024743 -0.120407 0.039473 0.409515 2 C 0.189449 5.605834 0.351705 0.029083 -0.105939 0.009017 3 C -0.024743 0.351705 5.118093 0.359477 0.016507 -0.071708 4 C -0.120407 0.029083 0.359477 5.191761 0.377401 0.007532 5 C 0.039473 -0.105939 0.016507 0.377401 5.015604 0.435049 6 C 0.409515 0.009017 -0.071708 0.007532 0.435049 4.989784 7 C -0.104621 0.203721 -0.077055 0.002160 -0.006907 0.008425 8 O 0.033068 -0.109107 -0.005249 -0.000504 0.000389 -0.000144 9 C -0.001840 0.002156 0.000259 -0.000166 0.000031 -0.000084 10 C -0.000169 0.007081 0.005109 0.000955 -0.000149 0.000136 11 C 0.066578 0.088333 -0.088514 -0.007468 0.003180 -0.003926 12 C -0.028116 -0.054509 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-0.038403 0.000057 -0.006054 0.000176 2 C 0.001601 -0.003398 0.010576 -0.002624 -0.015753 0.002328 3 C -0.000001 0.005752 -0.000735 0.000128 0.017016 0.008122 4 C 0.000012 0.000326 0.007604 -0.000011 0.010730 -0.001956 5 C -0.000005 -0.000048 -0.034171 -0.000001 -0.002167 0.000109 6 C -0.000000 0.000084 0.424527 0.000012 0.000995 -0.000034 7 C 0.002195 -0.018654 -0.000319 0.009675 0.005278 0.003541 8 O -0.035432 0.002953 -0.000114 -0.045610 0.001447 0.000062 9 C 0.398801 0.002591 -0.000002 0.436350 0.000539 -0.000109 10 C -0.013630 -0.031247 -0.000004 -0.071030 0.000669 0.006376 11 C 0.013280 0.403077 -0.000058 -0.028589 -0.087274 -0.014216 12 C -0.000429 -0.015969 0.000057 0.002350 0.453190 0.244062 13 O 0.000014 0.001819 0.000016 -0.000004 -0.048575 -0.108959 14 H -0.000171 -0.000072 -0.003941 -0.000018 -0.000080 0.000008 15 H 0.000000 -0.000008 -0.000207 0.000000 0.000209 -0.000628 16 H -0.000000 0.000000 -0.003313 0.000000 0.000009 0.000002 17 H 0.001733 -0.008225 0.000000 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0.000002 0.009898 34 H -0.000000 0.000043 -0.000000 -0.000000 0.000629 0.001171 35 Cl 0.000000 0.000083 0.000002 0.000000 -0.000114 0.002765 36 H -0.001680 -0.007471 0.000008 0.009861 0.000396 0.000063 37 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.003048 38 C -0.000000 0.000001 0.000000 0.000000 0.000000 0.001082 39 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000097 40 H 0.000000 0.000001 0.000000 -0.000000 0.000000 0.000373 41 H -0.000000 -0.000001 -0.000000 -0.000000 -0.000000 0.000298 25 26 27 28 29 30 1 C -0.000119 -0.000256 -0.000002 -0.000046 0.000000 -0.000023 2 C 0.000948 -0.005159 -0.000093 -0.000011 -0.000017 -0.000141 3 C -0.004560 0.009171 -0.000072 -0.000332 -0.000046 0.000198 4 C 0.000374 0.000691 0.000042 0.000476 -0.000004 0.000030 5 C -0.000011 -0.000067 0.000006 -0.000026 0.000000 -0.000002 6 C 0.000036 0.000015 -0.000001 0.000013 -0.000000 0.000001 7 C -0.000663 -0.000216 0.000125 -0.000170 -0.000051 -0.000140 8 O 0.000071 -0.000018 0.000001 0.000002 0.000001 0.000036 9 C 0.000031 0.000050 -0.000001 0.000001 -0.000011 0.000037 10 C 0.000718 -0.001898 0.000261 -0.000001 0.000176 -0.000735 11 C 0.010404 -0.031934 -0.001401 0.000564 0.001034 -0.000505 12 C -0.069826 -0.119088 0.004767 -0.004857 0.013548 -0.002432 13 O 0.017684 0.018106 -0.000276 0.000113 -0.000110 0.000800 14 H -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 15 H 0.000357 -0.000032 -0.000040 0.000078 0.000002 0.000002 16 H -0.000002 0.000000 0.000000 -0.000000 -0.000000 -0.000000 17 H 0.000162 -0.000697 0.000057 -0.000003 0.000355 0.000336 18 H 0.000590 0.000641 -0.000166 0.000085 -0.000154 0.000026 19 H -0.000008 0.000028 0.000001 -0.000000 0.000001 -0.000001 20 H -0.000279 0.008226 -0.000100 0.000047 0.000885 0.003877 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 22 H 0.000020 -0.000152 -0.000001 -0.000000 -0.000005 0.000025 23 H -0.017430 0.021050 -0.000571 0.004209 -0.000716 0.000145 24 C 0.320802 0.223723 0.026092 -0.052731 0.108182 -0.024689 25 C 5.099480 0.047777 0.422775 0.441548 -0.147637 0.003000 26 C 0.047777 5.435998 -0.154749 0.013663 0.112538 0.411740 27 C 0.422775 -0.154749 5.090744 -0.040712 0.161700 0.001461 28 H 0.441548 0.013663 -0.040712 0.500288 -0.006448 -0.000320 29 C -0.147637 0.112538 0.161700 -0.006448 5.563359 -0.015904 30 H 0.003000 0.411740 0.001461 -0.000320 -0.015904 0.481833 31 C 0.064253 0.223654 0.278766 0.016337 0.042938 0.001157 32 H -0.041864 -0.009276 0.443544 -0.007605 0.025175 0.000058 33 H -0.000373 -0.039015 0.005491 0.000011 0.449910 -0.002232 34 H -0.001368 0.003341 0.000297 0.000142 -0.000377 0.000104 35 Cl -0.021486 0.006087 0.012170 0.000007 0.000415 -0.000025 36 H 0.000035 0.000059 -0.000001 -0.000002 0.000013 0.000013 37 O 0.002096 0.018360 -0.055228 -0.000152 -0.101796 -0.000054 38 C -0.000963 -0.005884 0.001854 0.000028 -0.010888 -0.000106 39 H 0.000170 0.000597 -0.001368 0.000000 -0.001538 0.000002 40 H -0.000374 -0.002516 0.003033 -0.000002 0.007978 -0.000033 41 H -0.000421 -0.002845 0.002744 -0.000003 0.007687 -0.000008 31 32 33 34 35 36 1 C -0.000001 -0.000000 0.000000 -0.000245 -0.000261 -0.006118 2 C -0.000017 0.000000 0.000001 0.000678 0.003753 -0.059850 3 C 0.000117 -0.000001 -0.000006 0.000409 0.009607 0.006876 4 C 0.000002 -0.000001 0.000000 -0.001182 -0.022289 -0.000059 5 C -0.000000 -0.000000 0.000000 0.000024 -0.003028 -0.000051 6 C 0.000000 0.000000 -0.000000 0.000028 0.000240 0.000458 7 C -0.000019 0.000000 -0.000002 0.000294 0.000660 0.453566 8 O 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.043274 9 C 0.000001 0.000000 0.000000 0.000003 0.000002 0.000875 10 C -0.000009 -0.000003 -0.000008 -0.000034 -0.000005 0.007700 11 C -0.000259 0.000015 0.000075 -0.000630 -0.001188 -0.099730 12 C -0.008498 -0.000194 -0.000263 -0.003933 0.006824 0.013353 13 O 0.000508 -0.000004 -0.000011 0.111000 -0.077974 0.000605 14 H 0.000000 -0.000000 0.000000 0.000007 -0.000002 0.000937 15 H 0.000004 -0.000000 -0.000000 -0.001983 0.025245 0.000070 16 H -0.000000 0.000000 -0.000000 -0.000029 -0.000051 -0.000001 17 H -0.000075 0.000001 0.000015 0.000002 -0.000001 -0.000090 18 H 0.000031 -0.000003 -0.000000 -0.000006 0.000005 0.000577 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.001680 20 H 0.000179 0.000000 -0.000018 0.000043 0.000083 -0.007471 21 H 0.000000 -0.000000 -0.000000 -0.000000 0.000002 0.000008 22 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.009861 23 H 0.000435 -0.000054 0.000002 0.000629 -0.000114 0.000396 24 C -0.168278 0.016621 0.009898 0.001171 0.002765 0.000063 25 C 0.064253 -0.041864 -0.000373 -0.001368 -0.021486 0.000035 26 C 0.223654 -0.009276 -0.039015 0.003341 0.006087 0.000059 27 C 0.278766 0.443544 0.005491 0.000297 0.012170 -0.000001 28 H 0.016337 -0.007605 0.000011 0.000142 0.000007 -0.000002 29 C 0.042938 0.025175 0.449910 -0.000377 0.000415 0.000013 30 H 0.001157 0.000058 -0.002232 0.000104 -0.000025 0.000013 31 C 5.115503 -0.085014 -0.050639 0.000103 -0.001751 0.000000 32 H -0.085014 0.513400 0.000055 0.000015 -0.000041 0.000000 33 H -0.050639 0.000055 0.492050 -0.000002 -0.000002 0.000000 34 H 0.000103 0.000015 -0.000002 0.316119 0.318966 0.000057 35 Cl -0.001751 -0.000041 -0.000002 0.318966 17.140981 -0.000015 36 H 0.000000 0.000000 0.000000 0.000057 -0.000015 0.633955 37 O 0.389910 0.012182 -0.010664 0.000000 -0.000024 -0.000000 38 C -0.065419 -0.000480 0.003898 0.000000 -0.000020 0.000000 39 H 0.004153 -0.000268 -0.000723 -0.000000 -0.000000 0.000000 40 H -0.010646 0.000201 0.003071 0.000000 0.000000 0.000000 41 H -0.007684 0.000183 0.001894 -0.000000 0.000005 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 2 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 0.000000 4 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 0.000000 -0.000000 0.000000 10 C 0.000001 -0.000000 0.000000 -0.000001 0.000000 11 C -0.000002 0.000001 -0.000000 0.000003 -0.000002 12 C 0.000015 0.000007 -0.000000 -0.000008 0.000010 13 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 0.000000 -0.000000 0.000001 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 0.000000 0.000001 -0.000001 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.003048 0.001082 -0.000097 0.000373 0.000298 25 C 0.002096 -0.000963 0.000170 -0.000374 -0.000421 26 C 0.018360 -0.005884 0.000597 -0.002516 -0.002845 27 C -0.055228 0.001854 -0.001368 0.003033 0.002744 28 H -0.000152 0.000028 0.000000 -0.000002 -0.000003 29 C -0.101796 -0.010888 -0.001538 0.007978 0.007687 30 H -0.000054 -0.000106 0.000002 -0.000033 -0.000008 31 C 0.389910 -0.065419 0.004153 -0.010646 -0.007684 32 H 0.012182 -0.000480 -0.000268 0.000201 0.000183 33 H -0.010664 0.003898 -0.000723 0.003071 0.001894 34 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000024 -0.000020 -0.000000 0.000000 0.000005 36 H -0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.914265 0.249546 -0.029201 -0.043829 -0.044345 38 C 0.249546 4.746403 0.405350 0.408651 0.408761 39 H -0.029201 0.405350 0.537020 -0.021743 -0.020884 40 H -0.043829 0.408651 -0.021743 0.580430 -0.042442 41 H -0.044345 0.408761 -0.020884 -0.042442 0.578864 Mulliken charges: 1 1 C -0.207600 2 C -0.013854 3 C 0.131053 4 C -0.172050 5 C -0.138256 6 C -0.160390 7 C 0.147365 8 O -0.360300 9 C 0.016354 10 C -0.207710 11 C 0.079147 12 C 0.166609 13 O -0.290766 14 H 0.145430 15 H 0.126355 16 H 0.152651 17 H 0.090612 18 H 0.080005 19 H 0.098166 20 H 0.078721 21 H 0.149407 22 H 0.078634 23 H 0.113693 24 C -0.064143 25 C -0.125943 26 C -0.181712 27 C -0.201150 28 H 0.135807 29 C -0.210198 30 H 0.142467 31 C 0.260257 32 H 0.133357 33 H 0.137584 34 H 0.256359 35 Cl -0.399538 36 H 0.088865 37 O -0.298030 38 C -0.141824 39 H 0.128527 40 H 0.117850 41 H 0.118190 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062170 2 C -0.013854 3 C 0.131053 4 C -0.045696 5 C 0.014395 6 C -0.010983 7 C 0.236230 8 O -0.360300 9 C 0.193154 10 C -0.037092 11 C 0.157868 12 C 0.280302 13 O -0.290766 24 C -0.064143 25 C 0.009864 26 C -0.039245 27 C -0.067793 29 C -0.072615 31 C 0.260257 35 Cl -0.143179 37 O -0.298030 38 C 0.222743 APT charges: 1 1 C -0.770158 2 C -0.288571 3 C -0.242094 4 C -0.427375 5 C -0.701670 6 C -0.761427 7 C -0.345800 8 O -0.240459 9 C -1.041650 10 C -0.544146 11 C -0.061053 12 C -0.191593 13 O -0.295948 14 H 0.745767 15 H 0.362856 16 H 1.041005 17 H 0.342723 18 H 0.229382 19 H 0.716935 20 H 0.260688 21 H 1.195150 22 H 0.466522 23 H 0.308418 24 C -0.316161 25 C -0.572319 26 C -0.559260 27 C -0.606219 28 H 0.332227 29 C -0.567464 30 H 0.306665 31 C 0.072244 32 H 0.759235 33 H 0.739671 34 H -0.193363 35 Cl 0.034545 36 H 0.441976 37 O 0.127429 38 C -1.354143 39 H 1.172603 40 H 0.255770 41 H 0.169061 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.024391 2 C -0.288571 3 C -0.242094 4 C -0.064519 5 C 0.339334 6 C 0.433723 7 C 0.096176 8 O -0.240459 9 C 0.141807 10 C 0.027960 11 C 0.199635 12 C 0.116825 13 O -0.295948 24 C -0.316161 25 C -0.240092 26 C -0.252595 27 C 0.153016 29 C 0.172207 31 C 0.072244 35 Cl -0.158818 37 O 0.127429 38 C 0.243291 Electronic spatial extent (au): = 8530.0812 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2171 Y= 6.2102 Z= -0.0914 Tot= 6.3290 Quadrupole moment (field-independent basis, Debye-Ang): XX= -120.8302 YY= -144.7372 ZZ= -134.7819 XY= -11.9198 XZ= 8.9355 YZ= -8.5385 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.6196 YY= -11.2874 ZZ= -1.3322 XY= -11.9198 XZ= 8.9355 YZ= -8.5385 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -154.3467 YYY= 217.2915 ZZZ= 10.2126 XYY= 23.7663 XXY= 44.8551 XXZ= -30.9099 XZZ= -20.8557 YZZ= 59.9268 YYZ= 21.7683 XYZ= 3.1015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6851.9222 YYYY= -3000.0745 ZZZZ= -515.9610 XXXY= -215.9646 XXXZ= 356.9811 YYYX= -50.0005 YYYZ= -54.4158 ZZZX= -22.6304 ZZZY= -23.3627 XXYY= -1802.9164 XXZZ= -1427.7971 YYZZ= -591.2374 XXYZ= -53.8529 YYXZ= 20.9094 ZZXY= 37.8692 N-N= 1.935617343529D+03 E-N=-7.117028421921D+03 KE= 1.378397856220D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 418.128 6.312 343.746 21.017 -35.877 290.883 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54161 LenP2D= 110137. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000314680 0.000102263 -0.000147128 2 6 0.000163460 0.000400786 0.000270977 3 6 -0.000025609 0.000504415 0.000475432 4 6 -0.000108939 0.000480017 0.000323352 5 6 -0.000082212 0.000171997 -0.000068765 6 6 0.000188205 -0.000005515 -0.000291147 7 6 0.000291496 0.000457739 0.000193270 8 8 0.000016699 0.000642637 0.000279725 9 6 -0.000238814 0.000455877 0.000226909 10 6 -0.000130459 0.000134156 -0.000025785 11 6 0.000221707 0.000196105 -0.000130650 12 6 0.000283941 0.000145816 0.000026258 13 8 -0.000007485 -0.000008549 0.000929587 14 1 0.000645387 -0.000104435 -0.000390687 15 1 -0.000410119 0.000721134 0.000559039 16 1 -0.000282756 0.000057350 -0.000208722 17 1 -0.000267444 -0.000041044 0.000031902 18 1 -0.000145907 -0.000046595 -0.000069660 19 1 -0.000500242 0.000498498 0.000336423 20 1 0.000355979 0.000137971 -0.000210453 21 1 0.000257122 -0.000277144 -0.000584749 22 1 -0.000263745 0.000545106 0.000274842 23 1 0.000128178 0.000924461 0.000170058 24 6 0.000312861 0.000007914 -0.000100605 25 6 0.000335396 -0.000006405 -0.000100266 26 6 0.000325507 -0.000240567 -0.000213649 27 6 0.000325794 -0.000002966 -0.000079798 28 1 0.000352842 0.000019388 -0.000099702 29 6 0.000309878 -0.000186824 -0.000167328 30 1 0.000361162 -0.000465086 -0.000336181 31 6 0.000301290 0.000016885 -0.000049542 32 1 0.000349415 0.000104051 -0.000000553 33 1 0.000319422 -0.000205915 -0.000184735 34 1 -0.003030160 -0.003551132 -0.000178846 35 17 -0.002476508 -0.002565196 -0.000966909 36 1 0.000569472 0.000480663 0.000237029 37 8 0.000269079 0.000232093 0.000109437 38 6 0.000253225 0.000093153 0.000057915 39 1 0.000257978 0.000080441 0.000070139 40 1 0.000187131 0.000091597 -0.000069068 41 1 0.000273093 0.000004862 0.000102633 ------------------------------------------------------------------- Cartesian Forces: Max 0.003551132 RMS 0.000613455 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 40 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09997 NET REACTION COORDINATE UP TO THIS POINT = 1.49760 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.314764 -0.407349 0.153396 2 6 0 2.996572 -0.241521 -0.257377 3 6 0 2.159822 -1.351150 -0.277373 4 6 0 2.626467 -2.624520 0.022391 5 6 0 3.955981 -2.775346 0.401206 6 6 0 4.791889 -1.666946 0.494332 7 6 0 2.440609 1.069103 -0.729322 8 8 0 3.129888 2.154035 -0.114309 9 6 0 2.193449 3.219652 0.045365 10 6 0 0.894403 2.529454 0.441041 11 6 0 0.920106 1.272504 -0.439485 12 6 0 0.292934 0.045701 0.189911 13 8 0 0.816936 -1.133345 -0.556491 14 1 0 4.956381 0.459495 0.211592 15 1 0 1.964125 -3.476040 -0.020079 16 1 0 4.329614 -3.759309 0.649680 17 1 0 0.015490 3.146028 0.269397 18 1 0 0.926743 2.258287 1.497271 19 1 0 2.590933 3.895452 0.798253 20 1 0 0.424571 1.473936 -1.386148 21 1 0 5.812358 -1.783475 0.831543 22 1 0 2.077207 3.763159 -0.899247 23 1 0 0.670448 -0.084661 1.205043 24 6 0 -1.207977 -0.016951 0.224714 25 6 0 -1.830743 -0.679247 1.289433 26 6 0 -2.021741 0.533656 -0.761311 27 6 0 -3.204498 -0.807303 1.355622 28 1 0 -1.224674 -1.111271 2.074918 29 6 0 -3.408236 0.418527 -0.710365 30 1 0 -1.588973 1.070349 -1.593129 31 6 0 -4.007373 -0.267297 0.346178 32 1 0 -3.678087 -1.327181 2.176931 33 1 0 -4.005084 0.864291 -1.490738 34 1 0 -0.039050 -2.364680 -0.594713 35 17 0 -0.758085 -3.516101 -0.664192 36 1 0 2.585236 1.124686 -1.814991 37 8 0 -5.343425 -0.457160 0.481833 38 6 0 -6.213997 0.047991 -0.528170 39 1 0 -7.216977 -0.241725 -0.229029 40 1 0 -6.153537 1.135616 -0.592267 41 1 0 -5.984470 -0.389348 -1.501314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390634 0.000000 3 C 2.391672 1.389902 0.000000 4 C 2.789866 2.427742 1.388916 0.000000 5 C 2.407809 2.788273 2.390605 1.390632 0.000000 6 C 1.389414 2.412481 2.760984 2.414275 1.391390 7 C 2.543926 1.499854 2.478048 3.773919 4.284185 8 O 2.834835 2.403525 3.640596 4.806944 5.024638 9 C 4.203188 3.566003 4.582305 5.860237 6.258846 10 C 4.517347 3.547563 4.144453 5.453326 6.125011 11 C 3.833682 2.576267 2.906327 4.279229 5.129171 12 C 4.047431 2.755398 2.377985 3.550143 4.628268 13 O 3.642226 2.373949 1.388772 2.415183 3.669735 14 H 1.080036 2.133590 3.367234 3.869812 3.391306 15 H 3.869427 3.403583 2.149339 1.079624 2.153124 16 H 3.388533 3.869701 3.371447 2.140548 1.081445 17 H 5.578862 4.543108 5.012158 6.338567 7.113896 18 H 4.515562 3.689447 4.206885 5.376443 5.976212 19 H 4.679907 4.288757 5.373049 6.566068 6.820597 20 H 4.587268 3.291216 3.495938 4.861036 5.807055 21 H 2.143920 3.389988 3.841565 3.392931 2.148286 22 H 4.848490 4.158689 5.152641 6.477156 6.926256 23 H 3.806722 2.752114 2.453525 3.416952 4.322114 24 C 5.536982 4.238052 3.657082 4.641478 5.857163 25 C 6.255539 5.087946 4.339463 5.025555 6.218421 26 C 6.470971 5.102775 4.612175 5.673985 6.930664 27 C 7.625262 6.432352 5.633682 6.251395 7.487094 28 H 5.905348 4.900509 4.128635 4.618883 5.692947 29 C 7.814914 6.454644 5.858541 6.798140 8.103586 30 H 6.331513 4.953026 4.652777 5.833687 7.036566 31 C 8.325547 7.029949 6.292682 7.047636 8.349152 32 H 8.296171 7.187183 6.332880 6.787676 7.970532 33 H 8.575553 7.194942 6.662319 7.644530 8.955723 34 H 4.831822 3.719759 2.441923 2.748330 4.137726 35 Cl 6.005546 4.998582 3.653878 3.566722 4.889398 36 H 3.035283 2.112316 2.945336 4.175430 4.690493 37 O 9.663900 8.375469 7.594361 8.272105 9.584333 38 C 10.560619 9.219096 8.493605 9.251986 10.595443 39 H 11.539270 10.213589 9.442326 10.130860 11.473946 40 H 10.607642 9.259220 8.683035 9.571045 10.885080 41 H 10.431328 9.067985 8.291717 9.025847 10.398324 6 7 8 9 10 6 C 0.000000 7 C 3.809437 0.000000 8 O 4.211008 1.424929 0.000000 9 C 5.552685 2.299149 1.427569 0.000000 10 C 5.727391 2.427576 2.333826 1.523303 0.000000 11 C 4.950059 1.561188 2.401244 2.376524 1.534898 12 C 4.823528 2.550460 3.547665 3.702272 2.567852 13 O 4.145987 2.741708 4.043778 4.604954 3.796995 14 H 2.151454 2.754278 2.512719 3.908950 4.564761 15 H 3.396129 4.624759 5.750272 6.699938 6.117426 16 H 2.148445 5.365030 6.081995 7.323544 7.168874 17 H 6.784490 3.345483 3.291011 2.190689 1.087250 18 H 5.599347 2.943410 2.731648 2.153323 1.090962 19 H 5.989728 3.216260 2.038571 1.086987 2.207207 20 H 5.698667 2.158638 3.065754 2.868045 2.161823 21 H 1.081040 4.684249 4.857393 6.224617 6.552872 22 H 6.228772 2.723761 2.076907 1.095994 2.171964 23 H 4.471578 2.864683 3.577890 3.818753 2.732664 24 C 6.228449 3.924523 4.862632 4.698666 3.309226 25 C 6.742921 5.037514 5.882672 5.739620 4.294410 26 C 7.269445 4.494474 5.439073 5.062917 3.732661 27 C 8.088449 6.303581 7.145255 6.860829 5.363898 28 H 6.245483 5.104125 5.866613 5.878737 4.518288 29 C 8.546493 5.884947 6.790753 6.308431 4.928941 30 H 7.250219 4.121129 5.062503 4.648751 3.526188 31 C 8.911115 6.672266 7.550853 7.120357 5.644309 32 H 8.642168 7.185188 7.982303 7.726073 6.228533 33 H 9.366664 6.493740 7.380096 6.806551 5.523542 34 H 5.001082 4.237652 5.540013 6.048017 5.088877 35 Cl 5.963536 5.591063 6.897039 7.388193 6.364039 36 H 4.242110 1.096670 2.061195 2.829011 3.149916 37 O 10.207268 8.024186 8.886549 8.397256 6.916070 38 C 11.185528 8.716957 9.587224 9.004083 7.591204 39 H 12.114759 9.758973 10.621226 10.030580 8.597844 40 H 11.350656 8.595496 9.351342 8.626816 7.258373 41 H 11.033801 8.585162 9.563686 9.071684 7.720819 11 12 13 14 15 11 C 0.000000 12 C 1.514770 0.000000 13 O 2.410902 1.490585 0.000000 14 H 4.168502 4.681819 4.501344 0.000000 15 H 4.880016 3.903797 2.663081 4.949314 0.000000 16 H 6.174963 5.566351 4.548564 4.287548 2.474744 17 H 2.197939 3.113731 4.431415 5.624341 6.908890 18 H 2.173209 2.646969 3.966506 4.596369 6.021712 19 H 3.347165 4.524540 5.501927 4.212519 7.443215 20 H 1.087336 2.130996 2.764090 4.911126 5.360843 21 H 5.906662 5.849924 5.225279 2.479506 4.289398 22 H 2.784534 4.264902 5.067694 4.520819 7.293266 23 H 2.146788 1.090874 2.055286 4.433089 3.830924 24 C 2.575382 1.502622 2.440675 6.182757 4.699729 25 C 3.790206 2.498901 3.259424 6.965883 4.892637 26 C 3.050234 2.549636 3.298323 7.046008 5.702124 27 C 4.955842 3.783984 4.464798 8.337478 5.977405 28 H 4.074885 2.682345 3.330612 6.644151 4.488829 29 C 4.420090 3.827291 4.503784 8.415373 6.671312 30 H 2.768978 2.787600 3.423344 6.817025 5.980689 31 C 5.221905 4.314514 4.983855 8.994177 6.788885 32 H 5.894690 4.647803 5.264447 9.033760 6.424874 33 H 5.052649 4.686964 5.302381 9.130698 7.525475 34 H 3.764729 2.556517 1.500119 5.794862 2.361787 35 Cl 5.079129 3.810586 2.858289 7.016230 2.797662 36 H 2.164838 3.230864 3.131997 3.189333 4.977365 37 O 6.562955 5.666272 6.283740 10.344046 7.922489 38 C 7.238972 6.546434 7.129542 11.202407 8.919564 39 H 8.279451 7.527078 8.089870 12.201497 9.736380 40 H 7.076616 6.584581 7.330550 11.159463 9.353673 41 H 7.180696 6.515774 6.906906 11.106611 8.654587 16 17 18 19 20 16 H 0.000000 17 H 8.151071 0.000000 18 H 6.964869 1.768089 0.000000 19 H 7.851143 2.733904 2.436896 0.000000 20 H 6.839649 2.388319 3.030097 3.915159 0.000000 21 H 2.476999 7.630182 6.375599 6.529081 6.675112 22 H 8.003752 2.448931 3.054752 1.778461 2.865104 23 H 5.215454 3.426624 2.374972 4.437909 3.033801 24 C 6.697071 3.391652 3.369442 5.483389 2.735476 25 C 6.917085 4.368269 4.034357 6.381249 4.108694 26 C 7.794880 3.469460 4.095010 5.916982 2.694251 27 C 8.122533 5.213160 5.146364 7.484223 5.088369 28 H 6.316132 4.787745 4.039331 6.423083 4.624098 29 C 8.898222 4.485654 5.201002 7.096123 4.032491 30 H 7.961499 3.217414 4.158197 5.583148 2.063998 31 C 9.043871 5.276372 5.661191 7.814760 5.067048 32 H 8.507116 6.106619 5.875541 8.275099 6.113394 33 H 9.768636 4.946656 5.932482 7.611495 4.472634 34 H 4.751708 5.578311 5.165363 6.931552 3.946680 35 Cl 5.260236 6.771555 6.391723 8.263521 5.178838 36 H 5.742026 3.877382 3.873852 3.808703 2.230326 37 O 10.222526 6.461119 6.907950 9.055351 6.363039 38 C 11.271672 7.002888 7.744545 9.699955 6.843977 39 H 12.102450 8.002117 8.691971 10.694234 7.916797 40 H 11.636115 6.545312 7.467056 9.274481 6.634472 41 H 11.061814 7.185667 7.985383 9.858248 6.675395 21 22 23 24 25 21 H 0.000000 22 H 6.907397 0.000000 23 H 5.428140 4.605728 0.000000 24 C 7.264568 5.132734 2.119932 0.000000 25 C 7.736018 6.308516 2.572277 1.400036 0.000000 26 C 8.323424 5.220162 3.390685 1.391985 2.390222 27 C 9.084672 7.339617 3.944629 2.426872 1.381298 28 H 7.177580 6.596071 2.324241 2.149668 1.082105 29 C 9.604460 6.427467 4.534055 2.430052 2.773587 30 H 8.294760 4.601476 3.777407 2.152192 3.380636 31 C 9.947938 7.403903 4.759518 2.813190 2.407727 32 H 9.596188 8.276343 4.625817 3.410176 2.149454 33 H 10.430044 6.763694 5.479812 3.397523 3.852222 34 H 6.050701 6.490123 2.990150 2.747668 3.098524 35 Cl 6.957725 7.815482 4.160472 3.638215 3.607628 36 H 5.086832 2.838701 3.774856 4.455580 5.691440 37 O 11.239791 8.647789 6.068645 4.166752 3.611160 38 C 12.240763 9.093087 7.100507 5.062734 4.800569 39 H 13.163031 10.142493 8.018274 6.030298 5.613259 40 H 12.398829 8.645425 7.161436 5.143387 5.051838 41 H 12.105823 9.088258 7.190628 5.092419 5.012560 26 27 28 29 30 26 C 0.000000 27 C 2.771009 0.000000 28 H 3.374211 2.128260 0.000000 29 C 1.392199 2.410907 3.855649 0.000000 30 H 1.080393 3.851056 4.283311 2.124585 0.000000 31 C 2.410558 1.398281 3.382934 1.394849 3.376220 32 H 3.852202 1.081253 2.465007 3.384789 4.932129 33 H 2.138933 3.396605 4.934311 1.078849 2.427042 34 H 3.515561 4.031041 3.178627 4.371616 3.898527 35 Cl 4.243441 4.171591 3.674730 4.744126 4.752770 36 H 4.762750 6.877964 5.886111 6.135190 4.180454 37 O 3.682487 2.336903 4.464291 2.435800 4.553532 38 C 4.226728 3.652024 5.745720 2.835980 4.854914 39 H 5.279680 4.350975 6.478579 3.895398 5.937738 40 H 4.178836 4.033117 6.037886 2.839866 4.673460 41 H 4.135548 4.008118 5.997188 2.813404 4.632443 31 32 33 34 35 31 C 0.000000 32 H 2.140897 0.000000 33 H 2.157489 4.285006 0.000000 34 H 4.586052 4.690522 5.192161 0.000000 35 Cl 4.704619 4.624906 5.514890 1.359268 0.000000 36 H 7.076069 7.821528 6.603428 4.533390 5.834298 37 O 1.356276 2.530542 2.725514 5.738813 5.629905 38 C 2.394385 3.954681 2.544048 6.629885 6.518299 39 H 3.260841 4.414816 3.623733 7.494218 7.254529 40 H 2.730360 4.456644 2.344508 7.045497 7.124222 41 H 2.708697 4.441668 2.343009 6.330235 6.147557 36 37 38 39 40 36 H 0.000000 37 O 8.404837 0.000000 38 C 8.957771 1.425895 0.000000 39 H 10.023260 2.015425 1.085998 0.000000 40 H 8.823906 2.084924 1.091188 1.777615 0.000000 41 H 8.708073 2.085284 1.091310 1.777520 1.783385 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4262829 0.1606864 0.1242116 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1934.5581535691 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1934.4661087025 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54147 LenP2D= 110106. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.78D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001785 -0.001704 -0.000257 Rot= 1.000000 -0.000153 0.000014 0.000092 Ang= -0.02 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26054427. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 2945. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 2927 501. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 2945. Iteration 1 A^-1*A deviation from orthogonality is 5.39D-15 for 2927 501. Error on total polarization charges = 0.01927 SCF Done: E(RB3LYP) = -1383.69567263 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.60315635D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.49300 -19.18474 -19.16811 -19.13825 -10.25196 Alpha occ. eigenvalues -- -10.24641 -10.24418 -10.23711 -10.22482 -10.22071 Alpha occ. eigenvalues -- -10.19205 -10.19079 -10.18926 -10.18870 -10.18691 Alpha occ. eigenvalues -- -10.18447 -10.18391 -10.18315 -10.18212 -10.17960 Alpha occ. eigenvalues -- -10.17948 -10.17825 -9.42691 -7.18617 -7.18084 Alpha occ. eigenvalues -- -7.18077 -1.08622 -1.07767 -1.05173 -0.87621 Alpha occ. eigenvalues -- -0.86761 -0.82718 -0.80821 -0.78954 -0.77955 Alpha occ. eigenvalues -- -0.76417 -0.75386 -0.73734 -0.71132 -0.67424 Alpha occ. eigenvalues -- -0.63977 -0.63244 -0.62307 -0.60388 -0.59763 Alpha occ. eigenvalues -- -0.56641 -0.55185 -0.54623 -0.52291 -0.51328 Alpha occ. eigenvalues -- -0.50552 -0.49095 -0.48401 -0.47962 -0.47709 Alpha occ. eigenvalues -- -0.46609 -0.45613 -0.45568 -0.44402 -0.44148 Alpha occ. eigenvalues -- -0.43580 -0.42424 -0.42014 -0.40098 -0.39567 Alpha occ. eigenvalues -- -0.39245 -0.38329 -0.38092 -0.37178 -0.36999 Alpha occ. eigenvalues -- -0.36034 -0.35183 -0.34550 -0.33922 -0.33709 Alpha occ. eigenvalues -- -0.32847 -0.31593 -0.31001 -0.30826 -0.27285 Alpha occ. eigenvalues -- -0.26955 -0.26398 -0.25189 -0.23758 Alpha virt. eigenvalues -- -0.02979 -0.02684 -0.02252 -0.01240 0.03527 Alpha virt. eigenvalues -- 0.04677 0.04859 0.05558 0.05841 0.06291 Alpha virt. eigenvalues -- 0.07183 0.07824 0.08517 0.08860 0.09168 Alpha virt. eigenvalues -- 0.09820 0.10172 0.10592 0.10837 0.11439 Alpha virt. eigenvalues -- 0.11736 0.12113 0.12418 0.12559 0.13392 Alpha virt. eigenvalues -- 0.13553 0.14009 0.14708 0.15323 0.15603 Alpha virt. eigenvalues -- 0.16575 0.17159 0.17632 0.17800 0.18655 Alpha virt. eigenvalues -- 0.19055 0.19503 0.19960 0.20083 0.20525 Alpha virt. eigenvalues -- 0.20789 0.21226 0.21770 0.22159 0.22677 Alpha virt. eigenvalues -- 0.23015 0.23347 0.23601 0.24224 0.24581 Alpha virt. eigenvalues -- 0.25019 0.25405 0.26394 0.26611 0.26720 Alpha virt. eigenvalues -- 0.27716 0.28322 0.28967 0.29325 0.29497 Alpha virt. eigenvalues -- 0.30058 0.30903 0.31520 0.31613 0.31779 Alpha virt. eigenvalues -- 0.32397 0.32626 0.33515 0.33959 0.34209 Alpha virt. eigenvalues -- 0.34588 0.34947 0.35684 0.36087 0.36305 Alpha virt. eigenvalues -- 0.36372 0.36946 0.37193 0.37952 0.38449 Alpha virt. eigenvalues -- 0.38823 0.39006 0.39558 0.39770 0.39996 Alpha virt. eigenvalues -- 0.40124 0.40792 0.41219 0.41596 0.41733 Alpha virt. eigenvalues -- 0.42049 0.42549 0.42737 0.43114 0.43536 Alpha virt. eigenvalues -- 0.43733 0.43953 0.44317 0.44814 0.45297 Alpha virt. eigenvalues -- 0.45580 0.45835 0.46197 0.46535 0.47003 Alpha virt. eigenvalues -- 0.47159 0.47508 0.48506 0.48952 0.49088 Alpha virt. eigenvalues -- 0.49469 0.50004 0.50488 0.50842 0.51451 Alpha virt. eigenvalues -- 0.52226 0.52925 0.53274 0.53809 0.54182 Alpha virt. eigenvalues -- 0.55134 0.56428 0.57492 0.58311 0.59262 Alpha virt. eigenvalues -- 0.59730 0.60321 0.61151 0.61283 0.61628 Alpha virt. eigenvalues -- 0.62187 0.62639 0.63232 0.63437 0.64016 Alpha virt. eigenvalues -- 0.64672 0.64824 0.65422 0.66043 0.66887 Alpha virt. eigenvalues -- 0.66966 0.67201 0.67513 0.68620 0.69595 Alpha virt. eigenvalues -- 0.70268 0.70623 0.70840 0.71241 0.71983 Alpha virt. eigenvalues -- 0.72285 0.73243 0.73583 0.74119 0.74691 Alpha virt. eigenvalues -- 0.75086 0.76316 0.76546 0.77661 0.78508 Alpha virt. eigenvalues -- 0.79069 0.79347 0.80031 0.81120 0.81320 Alpha virt. eigenvalues -- 0.81744 0.82574 0.82834 0.83327 0.84098 Alpha virt. eigenvalues -- 0.84591 0.85540 0.86761 0.86850 0.87124 Alpha virt. eigenvalues -- 0.87602 0.87872 0.87889 0.89398 0.89616 Alpha virt. eigenvalues -- 0.90707 0.91292 0.92622 0.93088 0.93688 Alpha virt. eigenvalues -- 0.94275 0.95019 0.95301 0.95829 0.96730 Alpha virt. eigenvalues -- 0.97117 0.97403 0.97541 0.99202 0.99306 Alpha virt. eigenvalues -- 0.99642 1.00119 1.00562 1.01589 1.01976 Alpha virt. eigenvalues -- 1.02437 1.03587 1.04024 1.04581 1.05056 Alpha virt. eigenvalues -- 1.05920 1.06184 1.06871 1.07207 1.07643 Alpha virt. eigenvalues -- 1.07757 1.08410 1.08707 1.10058 1.10291 Alpha virt. eigenvalues -- 1.11496 1.12719 1.13295 1.13655 1.14379 Alpha virt. eigenvalues -- 1.15303 1.16122 1.16253 1.16726 1.17307 Alpha virt. eigenvalues -- 1.17541 1.18780 1.19264 1.19583 1.20038 Alpha virt. eigenvalues -- 1.20834 1.21564 1.22363 1.22646 1.23572 Alpha virt. eigenvalues -- 1.24219 1.24803 1.25589 1.25903 1.26794 Alpha virt. eigenvalues -- 1.26980 1.28042 1.28910 1.29208 1.30197 Alpha virt. eigenvalues -- 1.30717 1.31338 1.31705 1.32505 1.32845 Alpha virt. eigenvalues -- 1.33389 1.33800 1.34086 1.34501 1.35411 Alpha virt. eigenvalues -- 1.36127 1.37351 1.37489 1.38103 1.38337 Alpha virt. eigenvalues -- 1.39200 1.39457 1.40085 1.40553 1.40733 Alpha virt. eigenvalues -- 1.41219 1.41611 1.42393 1.42713 1.43309 Alpha virt. eigenvalues -- 1.43628 1.44056 1.45261 1.45980 1.46631 Alpha virt. eigenvalues -- 1.47089 1.47524 1.48717 1.49102 1.49241 Alpha virt. eigenvalues -- 1.50152 1.51369 1.51569 1.52278 1.52481 Alpha virt. eigenvalues -- 1.53138 1.54049 1.54388 1.54938 1.55248 Alpha virt. eigenvalues -- 1.56499 1.56839 1.57060 1.58600 1.59421 Alpha virt. eigenvalues -- 1.60321 1.60620 1.61501 1.62737 1.63322 Alpha virt. eigenvalues -- 1.63870 1.64225 1.65324 1.66327 1.66629 Alpha virt. eigenvalues -- 1.67550 1.67699 1.68698 1.69293 1.69559 Alpha virt. eigenvalues -- 1.69796 1.71360 1.72594 1.74137 1.75213 Alpha virt. eigenvalues -- 1.75271 1.75460 1.75713 1.78317 1.78509 Alpha virt. eigenvalues -- 1.79521 1.79948 1.80361 1.81395 1.82744 Alpha virt. eigenvalues -- 1.83420 1.85108 1.85848 1.86501 1.87520 Alpha virt. eigenvalues -- 1.88401 1.88583 1.89985 1.91167 1.91531 Alpha virt. eigenvalues -- 1.93713 1.94204 1.94824 1.95508 1.96910 Alpha virt. eigenvalues -- 1.97529 1.98908 1.99607 1.99978 2.01429 Alpha virt. eigenvalues -- 2.01902 2.02486 2.02658 2.04036 2.05471 Alpha virt. eigenvalues -- 2.06377 2.07355 2.08220 2.08742 2.09279 Alpha virt. eigenvalues -- 2.10496 2.11287 2.11439 2.12546 2.13741 Alpha virt. eigenvalues -- 2.13892 2.14606 2.15793 2.16226 2.16599 Alpha virt. eigenvalues -- 2.16785 2.18622 2.19194 2.20290 2.20729 Alpha virt. eigenvalues -- 2.22749 2.23488 2.23921 2.24512 2.25264 Alpha virt. eigenvalues -- 2.26510 2.26996 2.27606 2.28711 2.29510 Alpha virt. eigenvalues -- 2.30914 2.32091 2.33684 2.34801 2.35510 Alpha virt. eigenvalues -- 2.36464 2.38209 2.39196 2.39402 2.40307 Alpha virt. eigenvalues -- 2.40918 2.41886 2.42530 2.44411 2.44848 Alpha virt. eigenvalues -- 2.46270 2.47164 2.48951 2.50069 2.50779 Alpha virt. eigenvalues -- 2.53112 2.55674 2.56015 2.56756 2.57419 Alpha virt. eigenvalues -- 2.58039 2.58458 2.60516 2.61577 2.63190 Alpha virt. eigenvalues -- 2.63898 2.65005 2.65538 2.65709 2.66746 Alpha virt. eigenvalues -- 2.68114 2.69185 2.69784 2.70529 2.70830 Alpha virt. eigenvalues -- 2.71445 2.71600 2.72478 2.72754 2.74074 Alpha virt. eigenvalues -- 2.75804 2.76038 2.76345 2.76714 2.77757 Alpha virt. eigenvalues -- 2.78009 2.78455 2.78960 2.79503 2.79713 Alpha virt. eigenvalues -- 2.80071 2.80404 2.81236 2.82568 2.83039 Alpha virt. eigenvalues -- 2.83332 2.83962 2.85110 2.86038 2.86440 Alpha virt. eigenvalues -- 2.86823 2.87179 2.88071 2.88870 2.89204 Alpha virt. eigenvalues -- 2.90154 2.90488 2.91391 2.91589 2.93097 Alpha virt. eigenvalues -- 2.93799 2.94474 2.94707 2.95674 2.96303 Alpha virt. eigenvalues -- 2.96826 2.98179 2.98775 2.99513 3.00017 Alpha virt. eigenvalues -- 3.00637 3.01503 3.01922 3.02263 3.02661 Alpha virt. eigenvalues -- 3.03335 3.03476 3.04343 3.04731 3.05070 Alpha virt. eigenvalues -- 3.05385 3.05624 3.06189 3.07160 3.07546 Alpha virt. eigenvalues -- 3.07892 3.08773 3.09277 3.09567 3.10856 Alpha virt. eigenvalues -- 3.11281 3.12109 3.12681 3.13662 3.13899 Alpha virt. eigenvalues -- 3.14214 3.14884 3.16152 3.16473 3.16950 Alpha virt. eigenvalues -- 3.17036 3.17783 3.18498 3.18932 3.19326 Alpha virt. eigenvalues -- 3.20362 3.20578 3.21560 3.22103 3.22883 Alpha virt. eigenvalues -- 3.23210 3.24148 3.24206 3.25041 3.25564 Alpha virt. eigenvalues -- 3.26313 3.26585 3.27272 3.27992 3.29205 Alpha virt. eigenvalues -- 3.29714 3.29936 3.30210 3.30583 3.30939 Alpha virt. eigenvalues -- 3.31226 3.31713 3.32140 3.32391 3.33995 Alpha virt. eigenvalues -- 3.34373 3.34735 3.35309 3.35428 3.37166 Alpha virt. eigenvalues -- 3.37444 3.37943 3.38630 3.39592 3.39832 Alpha virt. eigenvalues -- 3.40467 3.41275 3.41956 3.42364 3.42890 Alpha virt. eigenvalues -- 3.43395 3.44303 3.45054 3.45236 3.46622 Alpha virt. eigenvalues -- 3.47303 3.47667 3.48264 3.48558 3.48797 Alpha virt. eigenvalues -- 3.49621 3.50525 3.50793 3.51859 3.52703 Alpha virt. eigenvalues -- 3.53341 3.53536 3.54359 3.55334 3.55702 Alpha virt. eigenvalues -- 3.56026 3.57126 3.57831 3.58590 3.58891 Alpha virt. eigenvalues -- 3.59449 3.59864 3.60756 3.61696 3.62166 Alpha virt. eigenvalues -- 3.62830 3.63386 3.64426 3.65967 3.66110 Alpha virt. eigenvalues -- 3.66808 3.68087 3.68145 3.68662 3.69608 Alpha virt. eigenvalues -- 3.70383 3.70930 3.72396 3.72970 3.73328 Alpha virt. eigenvalues -- 3.74650 3.74965 3.76098 3.76402 3.77528 Alpha virt. eigenvalues -- 3.78067 3.78227 3.78858 3.79121 3.80009 Alpha virt. eigenvalues -- 3.80457 3.80975 3.81201 3.82215 3.82937 Alpha virt. eigenvalues -- 3.83319 3.84213 3.84241 3.85403 3.85535 Alpha virt. eigenvalues -- 3.85818 3.86923 3.87095 3.87459 3.88603 Alpha virt. eigenvalues -- 3.89348 3.90173 3.91165 3.92067 3.92482 Alpha virt. eigenvalues -- 3.93112 3.93293 3.94244 3.95441 3.95745 Alpha virt. eigenvalues -- 3.96527 3.97917 3.98042 3.98500 3.99565 Alpha virt. eigenvalues -- 4.00653 4.01060 4.01531 4.01854 4.03744 Alpha virt. eigenvalues -- 4.04112 4.04748 4.05988 4.06544 4.07072 Alpha virt. eigenvalues -- 4.08074 4.08523 4.09294 4.10065 4.10806 Alpha virt. eigenvalues -- 4.11093 4.11976 4.12627 4.13405 4.13725 Alpha virt. eigenvalues -- 4.14297 4.15025 4.15832 4.16453 4.17148 Alpha virt. eigenvalues -- 4.17460 4.18997 4.19847 4.21017 4.21304 Alpha virt. eigenvalues -- 4.22322 4.22440 4.22759 4.23678 4.24410 Alpha virt. eigenvalues -- 4.24674 4.25332 4.25468 4.25939 4.26045 Alpha virt. eigenvalues -- 4.26873 4.27247 4.28651 4.29593 4.30179 Alpha virt. eigenvalues -- 4.31375 4.32038 4.33175 4.33655 4.34029 Alpha virt. eigenvalues -- 4.34827 4.35770 4.36775 4.37825 4.38976 Alpha virt. eigenvalues -- 4.39884 4.40587 4.41412 4.42350 4.43090 Alpha virt. eigenvalues -- 4.45350 4.46101 4.47184 4.48177 4.49000 Alpha virt. eigenvalues -- 4.49290 4.50109 4.51602 4.52456 4.53391 Alpha virt. eigenvalues -- 4.54793 4.55921 4.56162 4.57125 4.57337 Alpha virt. eigenvalues -- 4.58499 4.59658 4.59836 4.61139 4.63151 Alpha virt. eigenvalues -- 4.64100 4.65499 4.66244 4.67181 4.67958 Alpha virt. eigenvalues -- 4.68631 4.70313 4.71460 4.71907 4.72425 Alpha virt. eigenvalues -- 4.73712 4.73875 4.74511 4.74601 4.74977 Alpha virt. eigenvalues -- 4.75819 4.76041 4.76873 4.77184 4.78930 Alpha virt. eigenvalues -- 4.79282 4.80251 4.80794 4.83202 4.84741 Alpha virt. eigenvalues -- 4.86549 4.88416 4.89054 4.90456 4.92134 Alpha virt. eigenvalues -- 4.92908 4.93821 4.94991 4.97174 4.97486 Alpha virt. eigenvalues -- 4.98048 4.99093 4.99868 5.01130 5.01673 Alpha virt. eigenvalues -- 5.01939 5.04019 5.04288 5.04537 5.05904 Alpha virt. eigenvalues -- 5.06847 5.09801 5.10085 5.11200 5.13272 Alpha virt. eigenvalues -- 5.14857 5.15721 5.17051 5.18038 5.18321 Alpha virt. eigenvalues -- 5.19104 5.20228 5.21157 5.23279 5.24064 Alpha virt. eigenvalues -- 5.26082 5.26316 5.27573 5.29461 5.30191 Alpha virt. eigenvalues -- 5.32260 5.33213 5.33980 5.34184 5.35378 Alpha virt. eigenvalues -- 5.36597 5.38246 5.39026 5.41234 5.41361 Alpha virt. eigenvalues -- 5.42347 5.42761 5.44976 5.48068 5.48799 Alpha virt. eigenvalues -- 5.50268 5.53059 5.53704 5.54381 5.55962 Alpha virt. eigenvalues -- 5.57466 5.57564 5.57919 5.59667 5.61875 Alpha virt. eigenvalues -- 5.63721 5.64318 5.66814 5.68319 5.70517 Alpha virt. eigenvalues -- 5.72192 5.73388 5.74644 5.77831 5.78335 Alpha virt. eigenvalues -- 5.80454 5.81198 5.84177 5.86577 5.87242 Alpha virt. eigenvalues -- 5.88923 5.91248 5.96869 5.97692 6.00156 Alpha virt. eigenvalues -- 6.04169 6.05678 6.08970 6.10581 6.16278 Alpha virt. eigenvalues -- 6.18107 6.26101 6.28711 6.34777 6.36359 Alpha virt. eigenvalues -- 6.37178 6.48411 6.49506 6.70100 6.75254 Alpha virt. eigenvalues -- 6.78580 6.81754 6.87571 6.88164 6.93157 Alpha virt. eigenvalues -- 6.93511 7.05140 7.08034 7.24565 7.30376 Alpha virt. eigenvalues -- 7.36189 7.39616 7.41880 7.49180 7.57663 Alpha virt. eigenvalues -- 8.06863 8.08383 8.12684 8.17486 8.49984 Alpha virt. eigenvalues -- 10.72678 10.76858 11.19871 22.60143 22.70599 Alpha virt. eigenvalues -- 22.98977 23.03353 23.12453 23.14754 23.19985 Alpha virt. eigenvalues -- 23.20647 23.22060 23.22936 23.27208 23.29017 Alpha virt. eigenvalues -- 23.30617 23.41575 23.50261 23.57695 24.01518 Alpha virt. eigenvalues -- 24.03571 25.96268 44.33384 44.43640 44.55290 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.357837 0.191923 -0.028523 -0.118679 0.038392 0.411261 2 C 0.191923 5.593739 0.365961 0.026627 -0.103482 0.006067 3 C -0.028523 0.365961 5.102180 0.363801 0.012935 -0.068520 4 C -0.118679 0.026627 0.363801 5.188272 0.378676 0.005265 5 C 0.038392 -0.103482 0.012935 0.378676 5.015527 0.436040 6 C 0.411261 0.006067 -0.068520 0.005265 0.436040 4.989227 7 C -0.105065 0.201450 -0.077434 0.002574 -0.007119 0.008605 8 O 0.032864 -0.108533 -0.005379 -0.000483 0.000371 -0.000079 9 C -0.001875 0.002125 0.000265 -0.000160 0.000030 -0.000081 10 C -0.000145 0.007169 0.004904 0.000951 -0.000152 0.000143 11 C 0.066941 0.088148 -0.087282 -0.007769 0.003322 -0.004056 12 C -0.028477 -0.055248 -0.022002 0.002723 -0.001604 0.002967 13 O 0.005211 -0.089462 0.295678 -0.057852 0.009445 -0.001144 14 H 0.438358 -0.051977 0.004221 -0.001734 0.009366 -0.031832 15 H -0.002178 0.008218 -0.048776 0.420754 -0.027354 0.008311 16 H 0.004346 0.000835 0.003011 -0.024670 0.413409 -0.027725 17 H -0.000242 -0.000755 -0.000160 0.000012 -0.000003 0.000007 18 H 0.000483 -0.001957 0.000676 -0.000090 0.000010 -0.000017 19 H -0.000621 0.001611 -0.000000 0.000011 -0.000004 -0.000001 20 H -0.001787 -0.003449 0.005824 0.000332 -0.000049 0.000086 21 H -0.038269 0.010513 -0.000655 0.007503 -0.034143 0.424468 22 H 0.000048 -0.002647 0.000125 -0.000010 -0.000001 0.000013 23 H -0.006105 -0.015351 0.016922 0.010722 -0.002216 0.001004 24 C 0.000145 0.002512 0.008027 -0.002002 0.000092 -0.000027 25 C -0.000116 0.000905 -0.004704 0.000373 -0.000002 0.000035 26 C -0.000260 -0.005076 0.009162 0.000685 -0.000073 0.000016 27 C -0.000003 -0.000089 -0.000059 0.000043 0.000005 -0.000001 28 H -0.000046 -0.000022 -0.000324 0.000476 -0.000025 0.000013 29 C -0.000000 -0.000020 -0.000037 -0.000003 0.000000 -0.000000 30 H -0.000023 -0.000139 0.000196 0.000031 -0.000002 0.000001 31 C -0.000001 -0.000017 0.000112 0.000002 -0.000000 0.000000 32 H -0.000000 0.000000 -0.000001 -0.000001 -0.000000 0.000000 33 H 0.000000 0.000001 -0.000006 0.000000 0.000000 -0.000000 34 H -0.000241 0.000728 0.000560 -0.000923 -0.000001 0.000034 35 Cl -0.000221 0.003427 0.009085 -0.021273 -0.002643 0.000202 36 H -0.006336 -0.059766 0.006518 -0.000047 -0.000069 0.000504 37 O -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 40 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 41 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.105065 0.032864 -0.001875 -0.000145 0.066941 -0.028477 2 C 0.201450 -0.108533 0.002125 0.007169 0.088148 -0.055248 3 C -0.077434 -0.005379 0.000265 0.004904 -0.087282 -0.022002 4 C 0.002574 -0.000483 -0.000160 0.000951 -0.007769 0.002723 5 C -0.007119 0.000371 0.000030 -0.000152 0.003322 -0.001604 6 C 0.008605 -0.000079 -0.000081 0.000143 -0.004056 0.002967 7 C 4.974193 0.324800 -0.037128 -0.064865 0.090558 0.063248 8 O 0.324800 8.049396 0.291309 -0.060764 -0.087331 0.015921 9 C -0.037128 0.291309 4.714529 0.294600 -0.077904 0.009997 10 C -0.064865 -0.060764 0.294600 5.003559 0.306263 -0.005666 11 C 0.090558 -0.087331 -0.077904 0.306263 5.485545 0.087892 12 C 0.063248 0.015921 0.009997 -0.005666 0.087892 5.039224 13 O 0.015945 0.000034 0.000104 0.002407 -0.021378 0.210120 14 H -0.010605 0.017943 -0.000173 0.000187 0.003997 -0.001091 15 H -0.000602 0.000008 -0.000003 0.000015 0.000104 -0.001066 16 H 0.000195 0.000001 0.000000 0.000000 -0.000010 0.000006 17 H 0.013147 0.005345 -0.022382 0.410718 -0.037273 -0.001319 18 H 0.005090 0.005346 -0.028826 0.411500 -0.050772 -0.000136 19 H 0.002078 -0.035400 0.398718 -0.013560 0.013342 -0.000424 20 H -0.018853 0.002970 0.002595 -0.031328 0.402953 -0.016318 21 H -0.000319 -0.000111 -0.000002 -0.000003 -0.000058 0.000057 22 H 0.009792 -0.045666 0.436263 -0.071117 -0.028596 0.002299 23 H 0.005631 0.001439 0.000544 0.000653 -0.088552 0.454697 24 C 0.003759 0.000088 -0.000112 0.006353 -0.015042 0.245045 25 C -0.000685 0.000071 0.000036 0.000651 0.011012 -0.070819 26 C -0.000163 -0.000018 0.000044 -0.001783 -0.032433 -0.117792 27 C 0.000125 0.000001 -0.000002 0.000261 -0.001448 0.004887 28 H -0.000168 0.000002 0.000001 -0.000001 0.000549 -0.004948 29 C -0.000046 0.000001 -0.000012 0.000188 0.000910 0.013589 30 H -0.000136 0.000036 0.000038 -0.000731 -0.000516 -0.002393 31 C -0.000019 0.000000 0.000001 -0.000008 -0.000240 -0.008534 32 H 0.000000 0.000000 0.000000 -0.000003 0.000015 -0.000187 33 H -0.000002 0.000000 0.000000 -0.000008 0.000076 -0.000262 34 H 0.000298 -0.000001 0.000003 -0.000037 -0.000545 -0.003580 35 Cl 0.000601 0.000000 0.000002 -0.000004 -0.001116 0.006155 36 H 0.453989 -0.043506 0.000889 0.007682 -0.099645 0.013333 37 O 0.000000 0.000000 0.000000 0.000001 -0.000002 0.000015 38 C -0.000000 0.000000 0.000000 -0.000000 0.000001 0.000007 39 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 40 H -0.000000 0.000000 -0.000000 -0.000001 0.000003 -0.000007 41 H 0.000000 -0.000000 0.000000 0.000000 -0.000002 0.000010 13 14 15 16 17 18 1 C 0.005211 0.438358 -0.002178 0.004346 -0.000242 0.000483 2 C -0.089462 -0.051977 0.008218 0.000835 -0.000755 -0.001957 3 C 0.295678 0.004221 -0.048776 0.003011 -0.000160 0.000676 4 C -0.057852 -0.001734 0.420754 -0.024670 0.000012 -0.000090 5 C 0.009445 0.009366 -0.027354 0.413409 -0.000003 0.000010 6 C -0.001144 -0.031832 0.008311 -0.027725 0.000007 -0.000017 7 C 0.015945 -0.010605 -0.000602 0.000195 0.013147 0.005090 8 O 0.000034 0.017943 0.000008 0.000001 0.005345 0.005346 9 C 0.000104 -0.000173 -0.000003 0.000000 -0.022382 -0.028826 10 C 0.002407 0.000187 0.000015 0.000000 0.410718 0.411500 11 C -0.021378 0.003997 0.000104 -0.000010 -0.037273 -0.050772 12 C 0.210120 -0.001091 -0.001066 0.000006 -0.001319 -0.000136 13 O 8.024301 -0.000218 -0.001891 -0.000190 -0.000145 0.000364 14 H -0.000218 0.481915 0.000047 -0.000314 -0.000022 0.000024 15 H -0.001891 0.000047 0.500078 -0.003734 0.000000 -0.000001 16 H -0.000190 -0.000314 -0.003734 0.485775 -0.000000 0.000000 17 H -0.000145 -0.000022 0.000000 -0.000000 0.570928 -0.022329 18 H 0.000364 0.000024 -0.000001 0.000000 -0.022329 0.596246 19 H 0.000014 -0.000164 0.000000 -0.000000 0.001734 -0.012395 20 H 0.001929 -0.000072 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0.000070 -0.000001 -0.000093 0.000582 37 O -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 38 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 -0.000000 -0.000000 0.000001 -0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 19 20 21 22 23 24 1 C -0.000621 -0.001787 -0.038269 0.000048 -0.006105 0.000145 2 C 0.001611 -0.003449 0.010513 -0.002647 -0.015351 0.002512 3 C -0.000000 0.005824 -0.000655 0.000125 0.016922 0.008027 4 C 0.000011 0.000332 0.007503 -0.000010 0.010722 -0.002002 5 C -0.000004 -0.000049 -0.034143 -0.000001 -0.002216 0.000092 6 C -0.000001 0.000086 0.424468 0.000013 0.001004 -0.000027 7 C 0.002078 -0.018853 -0.000319 0.009792 0.005631 0.003759 8 O -0.035400 0.002970 -0.000111 -0.045666 0.001439 0.000088 9 C 0.398718 0.002595 -0.000002 0.436263 0.000544 -0.000112 10 C -0.013560 -0.031328 -0.000003 -0.071117 0.000653 0.006353 11 C 0.013342 0.402953 -0.000058 -0.028596 -0.088552 -0.015042 12 C -0.000424 -0.016318 0.000057 0.002299 0.454697 0.245045 13 O 0.000014 0.001929 0.000015 -0.000004 -0.048875 -0.111456 14 H -0.000164 -0.000072 -0.003935 -0.000021 -0.000081 0.000006 15 H 0.000000 -0.000008 -0.000213 0.000000 0.000212 -0.000629 16 H -0.000000 0.000000 -0.003302 0.000000 0.000009 0.000002 17 H 0.001734 -0.008193 0.000000 -0.002922 -0.000191 0.003556 18 H -0.012395 0.006224 -0.000000 0.009306 0.003870 -0.003879 19 H 0.593966 -0.000533 0.000001 -0.044679 -0.000098 0.000042 20 H -0.000533 0.584292 0.000000 0.004204 0.006241 -0.020954 21 H 0.000001 0.000000 0.489286 0.000000 -0.000001 -0.000001 22 H -0.044679 0.004204 0.000000 0.645411 0.000141 -0.000109 23 H -0.000098 0.006241 -0.000001 0.000141 0.573880 -0.033433 24 C 0.000042 -0.020954 -0.000001 -0.000109 -0.033433 5.517644 25 C -0.000008 -0.000298 0.000000 0.000020 -0.017842 0.321884 26 C 0.000028 0.008327 0.000000 -0.000155 0.021154 0.224306 27 C 0.000001 -0.000102 -0.000000 -0.000001 -0.000554 0.025266 28 H -0.000000 0.000048 0.000000 -0.000000 0.004185 -0.052850 29 C 0.000001 0.000897 -0.000000 -0.000005 -0.000700 0.107578 30 H -0.000001 0.003884 0.000000 0.000026 0.000144 -0.024723 31 C -0.000000 0.000182 0.000000 0.000000 0.000427 -0.167746 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000054 0.016632 33 H 0.000000 -0.000018 -0.000000 -0.000000 0.000003 0.009874 34 H -0.000000 0.000047 -0.000000 -0.000000 0.000645 0.001570 35 Cl 0.000000 0.000076 0.000001 0.000000 -0.000114 0.002730 36 H -0.001686 -0.007520 0.000008 0.009880 0.000399 0.000057 37 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.003059 38 C -0.000000 0.000001 0.000000 0.000000 0.000000 0.001086 39 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000097 40 H 0.000000 0.000001 0.000000 -0.000000 0.000000 0.000370 41 H -0.000000 -0.000001 -0.000000 -0.000000 -0.000000 0.000302 25 26 27 28 29 30 1 C -0.000116 -0.000260 -0.000003 -0.000046 -0.000000 -0.000023 2 C 0.000905 -0.005076 -0.000089 -0.000022 -0.000020 -0.000139 3 C -0.004704 0.009162 -0.000059 -0.000324 -0.000037 0.000196 4 C 0.000373 0.000685 0.000043 0.000476 -0.000003 0.000031 5 C -0.000002 -0.000073 0.000005 -0.000025 0.000000 -0.000002 6 C 0.000035 0.000016 -0.000001 0.000013 -0.000000 0.000001 7 C -0.000685 -0.000163 0.000125 -0.000168 -0.000046 -0.000136 8 O 0.000071 -0.000018 0.000001 0.000002 0.000001 0.000036 9 C 0.000036 0.000044 -0.000002 0.000001 -0.000012 0.000038 10 C 0.000651 -0.001783 0.000261 -0.000001 0.000188 -0.000731 11 C 0.011012 -0.032433 -0.001448 0.000549 0.000910 -0.000516 12 C -0.070819 -0.117792 0.004887 -0.004948 0.013589 -0.002393 13 O 0.017867 0.018758 -0.000235 0.000157 -0.000129 0.000806 14 H -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 15 H 0.000338 -0.000028 -0.000037 0.000076 0.000002 0.000002 16 H -0.000002 0.000000 0.000000 -0.000000 -0.000000 -0.000000 17 H 0.000174 -0.000694 0.000056 -0.000002 0.000356 0.000336 18 H 0.000584 0.000652 -0.000167 0.000085 -0.000154 0.000028 19 H -0.000008 0.000028 0.000001 -0.000000 0.000001 -0.000001 20 H -0.000298 0.008327 -0.000102 0.000048 0.000897 0.003884 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 22 H 0.000020 -0.000155 -0.000001 -0.000000 -0.000005 0.000026 23 H -0.017842 0.021154 -0.000554 0.004185 -0.000700 0.000144 24 C 0.321884 0.224306 0.025266 -0.052850 0.107578 -0.024723 25 C 5.099763 0.047743 0.424730 0.441829 -0.147854 0.003006 26 C 0.047743 5.434855 -0.154748 0.013718 0.112693 0.411735 27 C 0.424730 -0.154748 5.088584 -0.040817 0.161713 0.001471 28 H 0.441829 0.013718 -0.040817 0.500219 -0.006474 -0.000320 29 C -0.147854 0.112693 0.161713 -0.006474 5.564194 -0.015902 30 H 0.003006 0.411735 0.001471 -0.000320 -0.015902 0.481912 31 C 0.063175 0.223241 0.280036 0.016383 0.042870 0.001136 32 H -0.041890 -0.009298 0.443561 -0.007609 0.025217 0.000058 33 H -0.000352 -0.039037 0.005455 0.000011 0.449954 -0.002224 34 H -0.001616 0.003190 0.000324 0.000136 -0.000369 0.000092 35 Cl -0.020132 0.005612 0.011542 -0.000049 0.000408 -0.000029 36 H 0.000034 0.000059 -0.000001 -0.000002 0.000013 0.000013 37 O 0.002109 0.018392 -0.055237 -0.000152 -0.101919 -0.000054 38 C -0.000975 -0.005888 0.001892 0.000028 -0.010903 -0.000107 39 H 0.000171 0.000598 -0.001370 0.000000 -0.001543 0.000002 40 H -0.000359 -0.002496 0.002968 -0.000002 0.007975 -0.000033 41 H -0.000438 -0.002874 0.002817 -0.000003 0.007732 -0.000008 31 32 33 34 35 36 1 C -0.000001 -0.000000 0.000000 -0.000241 -0.000221 -0.006336 2 C -0.000017 0.000000 0.000001 0.000728 0.003427 -0.059766 3 C 0.000112 -0.000001 -0.000006 0.000560 0.009085 0.006518 4 C 0.000002 -0.000001 0.000000 -0.000923 -0.021273 -0.000047 5 C -0.000000 -0.000000 0.000000 -0.000001 -0.002643 -0.000069 6 C 0.000000 0.000000 -0.000000 0.000034 0.000202 0.000504 7 C -0.000019 0.000000 -0.000002 0.000298 0.000601 0.453989 8 O 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.043506 9 C 0.000001 0.000000 0.000000 0.000003 0.000002 0.000889 10 C -0.000008 -0.000003 -0.000008 -0.000037 -0.000004 0.007682 11 C -0.000240 0.000015 0.000076 -0.000545 -0.001116 -0.099645 12 C -0.008534 -0.000187 -0.000262 -0.003580 0.006155 0.013333 13 O 0.000510 -0.000004 -0.000012 0.101369 -0.071100 0.000554 14 H 0.000000 -0.000000 0.000000 0.000007 -0.000002 0.000916 15 H 0.000003 -0.000000 -0.000000 -0.002087 0.024125 0.000070 16 H -0.000000 0.000000 -0.000000 -0.000027 -0.000045 -0.000001 17 H -0.000074 0.000001 0.000015 0.000002 -0.000001 -0.000093 18 H 0.000031 -0.000003 -0.000000 -0.000006 0.000004 0.000582 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.001686 20 H 0.000182 0.000000 -0.000018 0.000047 0.000076 -0.007520 21 H 0.000000 0.000000 -0.000000 -0.000000 0.000001 0.000008 22 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.009880 23 H 0.000427 -0.000054 0.000003 0.000645 -0.000114 0.000399 24 C -0.167746 0.016632 0.009874 0.001570 0.002730 0.000057 25 C 0.063175 -0.041890 -0.000352 -0.001616 -0.020132 0.000034 26 C 0.223241 -0.009298 -0.039037 0.003190 0.005612 0.000059 27 C 0.280036 0.443561 0.005455 0.000324 0.011542 -0.000001 28 H 0.016383 -0.007609 0.000011 0.000136 -0.000049 -0.000002 29 C 0.042870 0.025217 0.449954 -0.000369 0.000408 0.000013 30 H 0.001136 0.000058 -0.002224 0.000092 -0.000029 0.000013 31 C 5.115605 -0.085091 -0.050648 0.000084 -0.001569 0.000000 32 H -0.085091 0.513546 0.000055 0.000016 -0.000054 0.000000 33 H -0.050648 0.000055 0.492143 -0.000002 -0.000002 0.000000 34 H 0.000084 0.000016 -0.000002 0.318016 0.325408 0.000051 35 Cl -0.001569 -0.000054 -0.000002 0.325408 17.113386 -0.000014 36 H 0.000000 0.000000 0.000000 0.000051 -0.000014 0.634702 37 O 0.389824 0.012187 -0.010679 0.000000 -0.000024 -0.000000 38 C -0.065490 -0.000479 0.003907 0.000000 -0.000020 0.000000 39 H 0.004159 -0.000268 -0.000724 -0.000000 -0.000000 0.000000 40 H -0.010594 0.000198 0.003042 0.000000 0.000000 0.000000 41 H -0.007737 0.000186 0.001935 -0.000000 0.000005 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 2 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 0.000000 4 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 0.000000 -0.000000 0.000000 10 C 0.000001 -0.000000 0.000000 -0.000001 0.000000 11 C -0.000002 0.000001 -0.000000 0.000003 -0.000002 12 C 0.000015 0.000007 -0.000000 -0.000007 0.000010 13 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 0.000000 -0.000000 0.000001 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 0.000000 0.000001 -0.000001 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.003059 0.001086 -0.000097 0.000370 0.000302 25 C 0.002109 -0.000975 0.000171 -0.000359 -0.000438 26 C 0.018392 -0.005888 0.000598 -0.002496 -0.002874 27 C -0.055237 0.001892 -0.001370 0.002968 0.002817 28 H -0.000152 0.000028 0.000000 -0.000002 -0.000003 29 C -0.101919 -0.010903 -0.001543 0.007975 0.007732 30 H -0.000054 -0.000107 0.000002 -0.000033 -0.000008 31 C 0.389824 -0.065490 0.004159 -0.010594 -0.007737 32 H 0.012187 -0.000479 -0.000268 0.000198 0.000186 33 H -0.010679 0.003907 -0.000724 0.003042 0.001935 34 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000024 -0.000020 -0.000000 0.000000 0.000005 36 H -0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.914696 0.249652 -0.029217 -0.043817 -0.044427 38 C 0.249652 4.746299 0.405362 0.408679 0.408696 39 H -0.029217 0.405362 0.537126 -0.021779 -0.020881 40 H -0.043817 0.408679 -0.021779 0.580557 -0.042493 41 H -0.044427 0.408696 -0.020881 -0.042493 0.579147 Mulliken charges: 1 1 C -0.208598 2 C -0.013970 3 C 0.133697 4 C -0.174134 5 C -0.138677 6 C -0.160786 7 C 0.147133 8 O -0.360673 9 C 0.016567 10 C -0.208026 11 C 0.080340 12 C 0.169684 13 O -0.301495 14 H 0.145259 15 H 0.126242 16 H 0.152431 17 H 0.090412 18 H 0.079627 19 H 0.098028 20 H 0.078375 21 H 0.149160 22 H 0.078406 23 H 0.111245 24 C -0.062806 25 C -0.128416 26 C -0.182152 27 C -0.200868 28 H 0.135895 29 C -0.210221 30 H 0.142386 31 C 0.259984 32 H 0.133271 33 H 0.137503 34 H 0.256858 35 Cl -0.384357 36 H 0.088432 37 O -0.298289 38 C -0.141749 39 H 0.128462 40 H 0.117787 41 H 0.118035 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063339 2 C -0.013970 3 C 0.133697 4 C -0.047892 5 C 0.013753 6 C -0.011626 7 C 0.235564 8 O -0.360673 9 C 0.193000 10 C -0.037987 11 C 0.158715 12 C 0.280929 13 O -0.301495 24 C -0.062806 25 C 0.007479 26 C -0.039766 27 C -0.067597 29 C -0.072717 31 C 0.259984 35 Cl -0.127499 37 O -0.298289 38 C 0.222535 Electronic spatial extent (au): = 8538.4404 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3266 Y= 6.0163 Z= -0.1325 Tot= 6.1622 Quadrupole moment (field-independent basis, Debye-Ang): XX= -121.3160 YY= -144.1407 ZZ= -134.8100 XY= -11.7037 XZ= 8.9202 YZ= -8.4089 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.1063 YY= -10.7185 ZZ= -1.3878 XY= -11.7037 XZ= 8.9202 YZ= -8.4089 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -154.6435 YYY= 214.5997 ZZZ= 10.2075 XYY= 22.7932 XXY= 45.0051 XXZ= -31.1559 XZZ= -20.8761 YZZ= 59.8524 YYZ= 21.3518 XYZ= 3.0043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6863.1668 YYYY= -3000.6901 ZZZZ= -516.3916 XXXY= -218.2566 XXXZ= 354.1929 YYYX= -51.2630 YYYZ= -53.9682 ZZZX= -23.7805 ZZZY= -24.5095 XXYY= -1806.1300 XXZZ= -1428.6859 YYZZ= -592.6631 XXYZ= -53.9527 YYXZ= 20.6941 ZZXY= 36.7272 N-N= 1.934466108703D+03 E-N=-7.114740583586D+03 KE= 1.378394791603D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 417.721 6.204 343.428 20.958 -35.863 290.908 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54147 LenP2D= 110106. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000248729 0.000067956 -0.000166985 2 6 0.000113212 0.000322295 0.000233852 3 6 -0.000064171 0.000380934 0.000439529 4 6 -0.000084580 0.000379515 0.000318757 5 6 -0.000044288 0.000121415 -0.000057543 6 6 0.000169292 -0.000012680 -0.000300322 7 6 0.000239234 0.000394109 0.000191567 8 8 -0.000007840 0.000546395 0.000315094 9 6 -0.000226365 0.000400960 0.000219213 10 6 -0.000141225 0.000127926 -0.000035205 11 6 0.000178025 0.000173294 -0.000121294 12 6 0.000233451 0.000143265 0.000026384 13 8 -0.000077745 -0.000109263 0.000860901 14 1 0.000520728 -0.000098795 -0.000399079 15 1 -0.000357487 0.000585585 0.000557167 16 1 -0.000192206 0.000038492 -0.000166994 17 1 -0.000256665 -0.000025560 0.000001343 18 1 -0.000162866 -0.000016154 -0.000069449 19 1 -0.000485075 0.000446807 0.000325457 20 1 0.000317885 0.000130344 -0.000201997 21 1 0.000247715 -0.000215754 -0.000600344 22 1 -0.000209330 0.000487696 0.000259922 23 1 0.000099821 0.000831583 0.000167247 24 6 0.000260600 0.000042687 -0.000071477 25 6 0.000298538 0.000022465 -0.000075414 26 6 0.000287743 -0.000195290 -0.000196153 27 6 0.000298574 0.000004015 -0.000065800 28 1 0.000334201 0.000055184 -0.000082406 29 6 0.000281827 -0.000171965 -0.000167285 30 1 0.000331716 -0.000406560 -0.000309068 31 6 0.000285610 0.000016013 -0.000048219 32 1 0.000321799 0.000077635 -0.000008899 33 1 0.000289852 -0.000230355 -0.000204726 34 1 -0.002597749 -0.002972242 -0.000149091 35 17 -0.002228977 -0.002272400 -0.000911263 36 1 0.000529394 0.000463849 0.000237990 37 8 0.000260769 0.000205779 0.000096267 38 6 0.000252889 0.000087768 0.000052826 39 1 0.000259544 0.000083834 0.000073406 40 1 0.000207386 0.000086103 -0.000062868 41 1 0.000268035 0.000003114 0.000094959 ------------------------------------------------------------------- Cartesian Forces: Max 0.002972242 RMS 0.000536794 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 40 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 1.59756 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.316871 -0.406838 0.151707 2 6 0 2.997485 -0.238796 -0.255312 3 6 0 2.158861 -1.347925 -0.273355 4 6 0 2.625725 -2.621300 0.025414 5 6 0 3.955717 -2.774414 0.400704 6 6 0 4.793431 -1.667096 0.491419 7 6 0 2.442637 1.072530 -0.727489 8 8 0 3.129713 2.158768 -0.111129 9 6 0 2.191351 3.223185 0.047431 10 6 0 0.892999 2.530630 0.440640 11 6 0 0.921587 1.274064 -0.440555 12 6 0 0.295117 0.046876 0.189996 13 8 0 0.815781 -1.134868 -0.548553 14 1 0 4.960825 0.458598 0.207727 15 1 0 1.960952 -3.471109 -0.014755 16 1 0 4.328155 -3.759017 0.648252 17 1 0 0.013074 3.145842 0.269238 18 1 0 0.925053 2.258231 1.496604 19 1 0 2.586398 3.899426 0.801323 20 1 0 0.427396 1.475068 -1.388030 21 1 0 5.814694 -1.785290 0.825748 22 1 0 2.075483 3.767467 -0.896852 23 1 0 0.671283 -0.077139 1.206696 24 6 0 -1.205723 -0.016424 0.224163 25 6 0 -1.828072 -0.678893 1.288817 26 6 0 -2.019169 0.531965 -0.763087 27 6 0 -3.201796 -0.807232 1.355056 28 1 0 -1.221602 -1.110582 2.074237 29 6 0 -3.405693 0.416941 -0.711940 30 1 0 -1.585962 1.066730 -1.595944 31 6 0 -4.004731 -0.267152 0.345731 32 1 0 -3.675171 -1.326534 2.176825 33 1 0 -4.002465 0.861991 -1.492757 34 1 0 -0.062659 -2.391793 -0.596058 35 17 0 -0.777030 -3.534541 -0.672534 36 1 0 2.590065 1.128987 -1.812734 37 8 0 -5.341023 -0.455339 0.482688 38 6 0 -6.211604 0.048797 -0.527694 39 1 0 -7.214529 -0.240895 -0.228341 40 1 0 -6.151467 1.136408 -0.592841 41 1 0 -5.981957 -0.389327 -1.500456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390928 0.000000 3 C 2.392348 1.390605 0.000000 4 C 2.789223 2.427620 1.388780 0.000000 5 C 2.407872 2.788893 2.391217 1.390382 0.000000 6 C 1.389520 2.413104 2.761830 2.413838 1.391455 7 C 2.544458 1.500127 2.478985 3.774224 4.284998 8 O 2.839148 2.405532 3.642220 4.808503 5.027976 9 C 4.207823 3.567467 4.582467 5.860646 6.261708 10 C 4.520520 3.547243 4.141906 5.451343 6.125793 11 C 3.834600 2.575347 2.904071 4.277274 5.128726 12 C 4.047447 2.753670 2.373543 3.546546 4.626453 13 O 3.643902 2.376713 1.387441 2.411393 3.667205 14 H 1.080183 2.134354 3.368377 3.869328 3.391143 15 H 3.868827 3.402957 2.148012 1.079682 2.153387 16 H 3.388774 3.870280 3.371729 2.140232 1.081403 17 H 5.581936 4.542866 5.009267 6.336034 7.114151 18 H 4.518381 3.687726 4.202309 5.372756 5.976072 19 H 4.686197 4.290729 5.373306 6.566845 6.824638 20 H 4.586978 3.290249 3.494247 4.859085 5.805748 21 H 2.144280 3.390723 3.842451 3.392487 2.148215 22 H 4.852640 4.160746 5.153924 6.478402 6.929296 23 H 3.809464 2.752238 2.453230 3.418776 4.325786 24 C 5.536851 4.236308 3.652513 4.637336 5.854754 25 C 6.255186 5.085668 4.334007 5.020502 6.215478 26 C 6.470208 5.100855 4.607576 5.669202 6.927179 27 C 7.624875 6.430201 5.628563 6.246503 7.484022 28 H 5.904748 4.897703 4.122505 4.613228 5.689787 29 C 7.814249 6.452843 5.854175 6.793571 8.100190 30 H 6.330017 4.950725 4.647957 5.828266 7.032154 31 C 8.325035 7.028021 6.288180 7.043264 8.346143 32 H 8.295763 7.184901 6.327699 6.782793 7.967523 33 H 8.574703 7.193212 6.658274 7.640096 8.952167 34 H 4.866156 3.757124 2.475672 2.768810 4.157797 35 Cl 6.034047 5.028217 3.682402 3.591641 4.912079 36 H 3.033091 2.112435 2.948002 4.176687 4.690506 37 O 9.663685 8.373903 7.590558 8.268589 9.581973 38 C 10.560206 9.217603 8.490006 9.248445 10.592774 39 H 11.538854 10.212049 9.438643 10.127257 11.471216 40 H 10.607641 9.257885 8.679605 9.567744 10.882869 41 H 10.430522 9.066610 8.288402 9.022316 10.395211 6 7 8 9 10 6 C 0.000000 7 C 3.810186 0.000000 8 O 4.215241 1.425443 0.000000 9 C 5.557230 2.299775 1.427813 0.000000 10 C 5.730346 2.427337 2.333586 1.523143 0.000000 11 C 4.950775 1.560942 2.401467 2.376869 1.535019 12 C 4.823213 2.550606 3.547633 3.702022 2.566968 13 O 4.145661 2.747960 4.048908 4.608689 3.797413 14 H 2.151065 2.755506 2.518972 3.916456 4.571081 15 H 3.396117 4.624355 5.750722 6.698547 6.113002 16 H 2.148769 5.365788 6.085483 7.326531 7.169593 17 H 6.787161 3.345873 3.291266 2.190906 1.087259 18 H 5.602048 2.942030 2.730425 2.152847 1.091003 19 H 5.996100 3.217030 2.039032 1.087069 2.207101 20 H 5.698051 2.158598 3.066013 2.868448 2.162182 21 H 1.081075 4.685130 4.862351 6.230507 6.557329 22 H 6.232898 2.725101 2.077661 1.096055 2.171847 23 H 4.475678 2.863652 3.574887 3.814006 2.726987 24 C 6.227841 3.924538 4.862087 4.697490 3.307413 25 C 6.742158 5.037055 5.881479 5.737858 4.292397 26 C 7.267817 4.494574 5.438982 5.062418 3.731534 27 C 8.087576 6.303184 7.143869 6.858585 5.361420 28 H 6.244649 5.103165 5.865016 5.876880 4.516481 29 C 8.544993 5.884981 6.790174 6.307024 4.926954 30 H 7.247589 4.121148 5.063084 4.649631 3.526461 31 C 8.910035 6.671964 7.549443 7.117784 5.641307 32 H 8.641401 7.184576 7.980508 7.723364 6.225772 33 H 9.364882 6.493790 7.379600 6.805202 5.521589 34 H 5.028857 4.277302 5.579785 6.084621 5.120379 35 Cl 5.989338 5.620887 6.927595 7.415962 6.388619 36 H 4.240521 1.096667 2.060857 2.829285 3.149974 37 O 10.206644 8.023981 8.884793 8.393905 6.912366 38 C 11.184528 8.716870 9.585703 9.000953 7.587657 39 H 12.113761 9.758847 10.619579 10.027286 8.594236 40 H 11.350156 8.595396 9.349736 8.623642 7.255097 41 H 11.032191 8.585353 9.562717 9.069132 7.717449 11 12 13 14 15 11 C 0.000000 12 C 1.515272 0.000000 13 O 2.413672 1.487637 0.000000 14 H 4.171415 4.683873 4.504718 0.000000 15 H 4.876295 3.897839 2.656008 4.948872 0.000000 16 H 6.174310 5.564190 4.544807 4.287494 2.475100 17 H 2.198353 3.112783 4.431433 5.630746 6.903544 18 H 2.172828 2.644643 3.963298 4.602971 6.015200 19 H 3.347594 4.523918 5.504668 4.222507 7.441906 20 H 1.087352 2.132463 2.768995 4.912395 5.357457 21 H 5.908102 5.850363 5.225025 2.479128 4.289494 22 H 2.785093 4.265412 5.073564 4.527020 7.293024 23 H 2.145189 1.091127 2.054403 4.436792 3.830695 24 C 2.575395 1.502563 2.436081 6.184839 4.692523 25 C 3.790170 2.498415 3.251738 6.967910 4.883900 26 C 3.050046 2.549431 3.295648 7.047565 5.694380 27 C 4.955633 3.783552 4.457802 8.339489 5.968802 28 H 4.074797 2.681512 3.321227 6.645945 4.479356 29 C 4.419690 3.827065 4.500628 8.417015 6.663624 30 H 2.768702 2.787139 3.422343 6.817879 5.972666 31 C 5.221321 4.314111 4.978957 8.995941 6.781199 32 H 5.894402 4.647250 5.256717 9.035734 6.416238 33 H 5.052051 4.686714 5.300421 9.132083 7.518151 34 H 3.798872 2.587081 1.534202 5.831483 2.365975 35 Cl 5.105075 3.836665 2.882854 7.045778 2.816601 36 H 2.165119 3.232442 3.141858 3.186250 4.978895 37 O 6.562278 5.666036 6.279447 10.345963 7.915880 38 C 7.238182 6.546182 7.126404 11.204104 8.913109 39 H 8.278678 7.526792 8.086260 12.203225 9.729818 40 H 7.076032 6.584707 7.328247 11.161692 9.347446 41 H 7.179775 6.515332 6.904433 11.107716 8.648381 16 17 18 19 20 16 H 0.000000 17 H 8.151114 0.000000 18 H 6.964774 1.768046 0.000000 19 H 7.855501 2.733679 2.436597 0.000000 20 H 6.837983 2.389495 3.030201 3.915618 0.000000 21 H 2.477277 7.634432 6.380337 6.537468 6.674858 22 H 8.006862 2.449431 3.054491 1.778270 2.865752 23 H 5.219272 3.420478 2.366938 4.432275 3.033386 24 C 6.694077 3.389310 3.366507 5.481531 2.736932 25 C 6.913510 4.365542 4.031076 6.378574 4.110012 26 C 7.790566 3.468149 4.093243 5.915947 2.695493 27 C 8.118668 5.209720 5.142760 7.480805 5.089642 28 H 6.312483 4.785351 4.036172 6.420386 4.625157 29 C 8.893883 4.483032 5.198401 7.093858 4.033523 30 H 7.956195 3.218467 4.157971 5.583874 2.064844 31 C 9.040002 5.272298 5.657281 7.810948 5.068038 32 H 8.503337 6.102802 5.871568 8.271029 6.114591 33 H 9.764060 4.944204 5.930110 7.609332 4.473310 34 H 4.764122 5.605343 5.193990 6.967756 3.977435 35 Cl 5.278047 6.792548 6.415485 8.291488 5.201804 36 H 5.741950 3.878556 3.872877 3.809021 2.230982 37 O 10.219330 6.456037 6.903274 9.050387 6.364018 38 C 11.268044 6.998100 7.740236 9.695281 6.844761 39 H 12.098725 7.997238 8.687569 10.689277 7.917603 40 H 11.633056 6.540839 7.463337 9.269749 6.635394 41 H 11.057584 7.181200 7.981147 9.854354 6.675958 21 22 23 24 25 21 H 0.000000 22 H 6.912464 0.000000 23 H 5.433008 4.601922 0.000000 24 C 7.264782 5.132331 2.119484 0.000000 25 C 7.736305 6.307536 2.572086 1.399883 0.000000 26 C 8.322468 5.220397 3.389629 1.391792 2.390189 27 C 9.084815 7.338163 3.944083 2.426644 1.381295 28 H 7.177981 6.594960 2.324574 2.149467 1.082149 29 C 9.603637 6.426780 4.532881 2.429806 2.773584 30 H 8.292667 4.603139 3.776027 2.151881 3.380483 31 C 9.947676 7.402105 4.758410 2.812843 2.407651 32 H 9.596531 8.274440 4.625344 3.409905 2.149366 33 H 10.428815 6.763013 5.478406 3.397233 3.852203 34 H 6.077224 6.526761 3.024271 2.760750 3.098945 35 Cl 6.982517 7.842606 4.193178 3.655816 3.620264 36 H 5.084568 2.839932 3.775370 4.457457 5.692801 37 O 11.239950 8.645217 6.067540 4.166555 3.611183 38 C 12.240405 9.090687 7.099162 5.062448 4.800479 39 H 13.162709 10.139930 8.016993 6.029999 5.613157 40 H 12.399102 8.642777 7.159675 5.143627 5.052495 41 H 12.104582 9.086562 7.189696 5.091736 5.011851 26 27 28 29 30 26 C 0.000000 27 C 2.771026 0.000000 28 H 3.374089 2.128477 0.000000 29 C 1.392227 2.410943 3.855692 0.000000 30 H 1.080414 3.851111 4.282952 2.124879 0.000000 31 C 2.410502 1.398259 3.383033 1.394810 3.376356 32 H 3.852200 1.081232 2.465191 3.384861 4.932169 33 H 2.138878 3.396677 4.934338 1.078834 2.427355 34 H 3.521958 4.021425 3.180428 4.367870 3.909170 35 Cl 4.252949 4.174784 3.690254 4.746117 4.762221 36 H 4.764791 6.879643 5.886681 6.137415 4.182114 37 O 3.682586 2.336909 4.464527 2.435880 4.553887 38 C 4.226744 3.651914 5.745810 2.835950 4.855296 39 H 5.279681 4.350851 6.478688 3.895362 5.938096 40 H 4.179740 4.033931 6.038695 2.840967 4.674923 41 H 4.134753 4.007229 5.996634 2.812288 4.631845 31 32 33 34 35 31 C 0.000000 32 H 2.140982 0.000000 33 H 2.157547 4.285160 0.000000 34 H 4.576133 4.676954 5.187799 0.000000 35 Cl 4.704333 4.625296 5.514136 1.349832 0.000000 36 H 7.078100 7.823001 6.605689 4.573088 5.863947 37 O 1.356410 2.530640 2.725707 5.724917 5.625483 38 C 2.394365 3.954674 2.544194 6.615941 6.511212 39 H 3.260836 4.414803 3.623874 7.477354 7.244778 40 H 2.731186 4.457485 2.345925 7.037173 7.121004 41 H 2.707906 4.440947 2.341846 6.313945 6.137515 36 37 38 39 40 36 H 0.000000 37 O 8.407211 0.000000 38 C 8.960329 1.425811 0.000000 39 H 10.025813 2.015335 1.085999 0.000000 40 H 8.826244 2.085004 1.091218 1.777618 0.000000 41 H 8.711048 2.085189 1.091309 1.777510 1.783358 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4245323 0.1607002 0.1240774 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1933.4159839638 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1933.3240603971 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54145 LenP2D= 110083. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.79D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001918 -0.001808 -0.000233 Rot= 1.000000 -0.000180 0.000017 0.000103 Ang= -0.02 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26019075. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2925. Iteration 1 A*A^-1 deviation from orthogonality is 4.18D-15 for 2925 501. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2925. Iteration 1 A^-1*A deviation from orthogonality is 4.15D-15 for 2924 712. Error on total polarization charges = 0.01927 SCF Done: E(RB3LYP) = -1383.69622524 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.46003556D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.49590 -19.18269 -19.16796 -19.13803 -10.25096 Alpha occ. eigenvalues -- -10.24621 -10.24349 -10.23682 -10.22476 -10.22056 Alpha occ. eigenvalues -- -10.19160 -10.19046 -10.18893 -10.18837 -10.18667 Alpha occ. eigenvalues -- -10.18407 -10.18348 -10.18296 -10.18198 -10.17948 Alpha occ. eigenvalues -- -10.17915 -10.17802 -9.42976 -7.18915 -7.18363 Alpha occ. eigenvalues -- -7.18356 -1.08481 -1.07752 -1.05127 -0.87590 Alpha occ. eigenvalues -- -0.86717 -0.82675 -0.81102 -0.78927 -0.77929 Alpha occ. eigenvalues -- -0.76401 -0.75344 -0.73699 -0.71102 -0.67370 Alpha occ. eigenvalues -- -0.63940 -0.63204 -0.62254 -0.60355 -0.59736 Alpha occ. eigenvalues -- -0.56585 -0.55127 -0.54590 -0.52248 -0.51239 Alpha occ. eigenvalues -- -0.50432 -0.49070 -0.48367 -0.47913 -0.47698 Alpha occ. eigenvalues -- -0.46563 -0.45596 -0.45537 -0.44379 -0.44110 Alpha occ. eigenvalues -- -0.43561 -0.42415 -0.41997 -0.40065 -0.39601 Alpha occ. eigenvalues -- -0.39258 -0.38300 -0.38159 -0.37136 -0.36969 Alpha occ. eigenvalues -- -0.35978 -0.35142 -0.34541 -0.33897 -0.33702 Alpha occ. eigenvalues -- -0.32829 -0.31642 -0.31166 -0.30987 -0.27262 Alpha occ. eigenvalues -- -0.26950 -0.26364 -0.25108 -0.23736 Alpha virt. eigenvalues -- -0.02938 -0.02661 -0.02217 -0.01199 0.03541 Alpha virt. eigenvalues -- 0.04680 0.04868 0.05575 0.05841 0.06297 Alpha virt. eigenvalues -- 0.07200 0.07819 0.08418 0.08850 0.09174 Alpha virt. eigenvalues -- 0.09838 0.10160 0.10604 0.10842 0.11431 Alpha virt. eigenvalues -- 0.11732 0.12082 0.12432 0.12555 0.13338 Alpha virt. eigenvalues -- 0.13566 0.14038 0.14708 0.15325 0.15626 Alpha virt. eigenvalues -- 0.16622 0.17160 0.17676 0.17813 0.18672 Alpha virt. eigenvalues -- 0.19081 0.19503 0.19978 0.20107 0.20523 Alpha virt. eigenvalues -- 0.20801 0.21242 0.21760 0.22161 0.22688 Alpha virt. eigenvalues -- 0.23038 0.23356 0.23628 0.24235 0.24602 Alpha virt. eigenvalues -- 0.25036 0.25408 0.26392 0.26619 0.26747 Alpha virt. eigenvalues -- 0.27745 0.28321 0.28968 0.29338 0.29501 Alpha virt. eigenvalues -- 0.30076 0.30904 0.31528 0.31611 0.31782 Alpha virt. eigenvalues -- 0.32412 0.32618 0.33514 0.33950 0.34237 Alpha virt. eigenvalues -- 0.34599 0.34933 0.35701 0.36082 0.36270 Alpha virt. eigenvalues -- 0.36367 0.36939 0.37206 0.37932 0.38458 Alpha virt. eigenvalues -- 0.38819 0.38987 0.39569 0.39784 0.39991 Alpha virt. eigenvalues -- 0.40126 0.40785 0.41226 0.41571 0.41756 Alpha virt. eigenvalues -- 0.42051 0.42551 0.42659 0.43114 0.43537 Alpha virt. eigenvalues -- 0.43727 0.43933 0.44296 0.44824 0.45284 Alpha virt. eigenvalues -- 0.45546 0.45834 0.46188 0.46537 0.46972 Alpha virt. eigenvalues -- 0.47130 0.47505 0.48490 0.48952 0.49066 Alpha virt. eigenvalues -- 0.49472 0.50000 0.50442 0.50821 0.51444 Alpha virt. eigenvalues -- 0.52222 0.52933 0.53272 0.53761 0.54165 Alpha virt. eigenvalues -- 0.55100 0.56334 0.57486 0.58261 0.59207 Alpha virt. eigenvalues -- 0.59665 0.60315 0.61155 0.61263 0.61625 Alpha virt. eigenvalues -- 0.62199 0.62654 0.63225 0.63418 0.64021 Alpha virt. eigenvalues -- 0.64661 0.64807 0.65433 0.66034 0.66884 Alpha virt. eigenvalues -- 0.66940 0.67167 0.67524 0.68580 0.69514 Alpha virt. eigenvalues -- 0.70261 0.70553 0.70863 0.71234 0.71982 Alpha virt. eigenvalues -- 0.72307 0.73240 0.73552 0.74105 0.74676 Alpha virt. eigenvalues -- 0.75089 0.76361 0.76578 0.77699 0.78495 Alpha virt. eigenvalues -- 0.79066 0.79359 0.79991 0.81159 0.81316 Alpha virt. eigenvalues -- 0.81775 0.82595 0.82823 0.83342 0.84124 Alpha virt. eigenvalues -- 0.84589 0.85536 0.86789 0.86896 0.87126 Alpha virt. eigenvalues -- 0.87608 0.87850 0.87932 0.89414 0.89632 Alpha virt. eigenvalues -- 0.90695 0.91273 0.92607 0.93106 0.93731 Alpha virt. eigenvalues -- 0.94357 0.94967 0.95360 0.95818 0.96751 Alpha virt. eigenvalues -- 0.97122 0.97443 0.97529 0.99225 0.99324 Alpha virt. eigenvalues -- 0.99637 1.00169 1.00571 1.01580 1.02002 Alpha virt. eigenvalues -- 1.02463 1.03560 1.04078 1.04588 1.05048 Alpha virt. eigenvalues -- 1.05900 1.06197 1.06902 1.07224 1.07654 Alpha virt. eigenvalues -- 1.07709 1.08389 1.08758 1.10021 1.10272 Alpha virt. eigenvalues -- 1.11513 1.12709 1.13289 1.13673 1.14358 Alpha virt. eigenvalues -- 1.15256 1.15989 1.16295 1.16735 1.17249 Alpha virt. eigenvalues -- 1.17427 1.18743 1.19249 1.19574 1.20029 Alpha virt. eigenvalues -- 1.20826 1.21554 1.22333 1.22636 1.23547 Alpha virt. eigenvalues -- 1.24202 1.24819 1.25618 1.25905 1.26842 Alpha virt. eigenvalues -- 1.26986 1.28015 1.28907 1.29217 1.30235 Alpha virt. eigenvalues -- 1.30728 1.31370 1.31738 1.32478 1.32858 Alpha virt. eigenvalues -- 1.33383 1.33818 1.34131 1.34493 1.35430 Alpha virt. eigenvalues -- 1.36115 1.37302 1.37482 1.38016 1.38328 Alpha virt. eigenvalues -- 1.38904 1.39457 1.40081 1.40539 1.40741 Alpha virt. eigenvalues -- 1.41264 1.41622 1.42402 1.42736 1.43312 Alpha virt. eigenvalues -- 1.43643 1.44046 1.45132 1.45960 1.46620 Alpha virt. eigenvalues -- 1.47107 1.47509 1.48713 1.49098 1.49237 Alpha virt. eigenvalues -- 1.50147 1.51291 1.51518 1.52268 1.52517 Alpha virt. eigenvalues -- 1.53163 1.54022 1.54315 1.54987 1.55291 Alpha virt. eigenvalues -- 1.56515 1.56859 1.57071 1.58513 1.59395 Alpha virt. eigenvalues -- 1.60367 1.60680 1.61514 1.62802 1.63349 Alpha virt. eigenvalues -- 1.63895 1.64291 1.65378 1.66341 1.66549 Alpha virt. eigenvalues -- 1.67553 1.67698 1.68634 1.69268 1.69610 Alpha virt. eigenvalues -- 1.69845 1.71277 1.72666 1.74144 1.74955 Alpha virt. eigenvalues -- 1.75301 1.75406 1.75697 1.78273 1.78450 Alpha virt. eigenvalues -- 1.79459 1.79940 1.80250 1.81327 1.82709 Alpha virt. eigenvalues -- 1.83353 1.84904 1.85673 1.86465 1.87422 Alpha virt. eigenvalues -- 1.88430 1.88573 1.89887 1.91088 1.91600 Alpha virt. eigenvalues -- 1.93516 1.94238 1.94819 1.95493 1.96946 Alpha virt. eigenvalues -- 1.97631 1.98872 1.99568 1.99985 2.01352 Alpha virt. eigenvalues -- 2.01888 2.02463 2.02746 2.04082 2.05531 Alpha virt. eigenvalues -- 2.06516 2.07384 2.08231 2.08617 2.09151 Alpha virt. eigenvalues -- 2.10114 2.11125 2.11278 2.12482 2.13518 Alpha virt. eigenvalues -- 2.13884 2.14505 2.15707 2.16229 2.16639 Alpha virt. eigenvalues -- 2.16706 2.18550 2.19113 2.20237 2.20710 Alpha virt. eigenvalues -- 2.22780 2.23502 2.23960 2.24507 2.25042 Alpha virt. eigenvalues -- 2.26583 2.26984 2.27663 2.28799 2.29579 Alpha virt. eigenvalues -- 2.30743 2.32092 2.33693 2.34825 2.35535 Alpha virt. eigenvalues -- 2.36401 2.38248 2.39004 2.39433 2.40241 Alpha virt. eigenvalues -- 2.41058 2.41914 2.42544 2.44420 2.45182 Alpha virt. eigenvalues -- 2.46305 2.47201 2.49007 2.50072 2.50774 Alpha virt. eigenvalues -- 2.53095 2.55671 2.56018 2.56651 2.57446 Alpha virt. eigenvalues -- 2.58072 2.58412 2.60458 2.61653 2.63192 Alpha virt. eigenvalues -- 2.63936 2.64954 2.65549 2.65729 2.66739 Alpha virt. eigenvalues -- 2.68103 2.69112 2.69737 2.70557 2.70699 Alpha virt. eigenvalues -- 2.71430 2.71660 2.72461 2.72716 2.74090 Alpha virt. eigenvalues -- 2.75764 2.76073 2.76355 2.76621 2.77569 Alpha virt. eigenvalues -- 2.78063 2.78395 2.78956 2.79457 2.79667 Alpha virt. eigenvalues -- 2.80046 2.80429 2.81122 2.82524 2.82985 Alpha virt. eigenvalues -- 2.83110 2.83938 2.85144 2.85997 2.86472 Alpha virt. eigenvalues -- 2.86820 2.87219 2.88055 2.88818 2.89215 Alpha virt. eigenvalues -- 2.89835 2.90244 2.91340 2.91594 2.93110 Alpha virt. eigenvalues -- 2.93657 2.94454 2.94663 2.95663 2.96286 Alpha virt. eigenvalues -- 2.96577 2.98186 2.98786 2.99510 3.00102 Alpha virt. eigenvalues -- 3.00590 3.01541 3.01973 3.02294 3.02608 Alpha virt. eigenvalues -- 3.03442 3.03489 3.04321 3.04743 3.05064 Alpha virt. eigenvalues -- 3.05394 3.05584 3.06267 3.07152 3.07576 Alpha virt. eigenvalues -- 3.07949 3.08765 3.09327 3.09606 3.10938 Alpha virt. eigenvalues -- 3.11311 3.12139 3.12688 3.13704 3.13945 Alpha virt. eigenvalues -- 3.14252 3.14900 3.16210 3.16487 3.16988 Alpha virt. eigenvalues -- 3.17084 3.17816 3.18523 3.18966 3.19353 Alpha virt. eigenvalues -- 3.20390 3.20563 3.21586 3.22137 3.22874 Alpha virt. eigenvalues -- 3.23288 3.24132 3.24295 3.25241 3.25551 Alpha virt. eigenvalues -- 3.26355 3.26658 3.27250 3.28065 3.29247 Alpha virt. eigenvalues -- 3.29743 3.29945 3.30223 3.30653 3.31035 Alpha virt. eigenvalues -- 3.31251 3.31723 3.32178 3.32382 3.34137 Alpha virt. eigenvalues -- 3.34381 3.34771 3.35250 3.35457 3.37197 Alpha virt. eigenvalues -- 3.37376 3.37869 3.38686 3.39559 3.39851 Alpha virt. eigenvalues -- 3.40467 3.41280 3.41785 3.42210 3.42935 Alpha virt. eigenvalues -- 3.43268 3.44317 3.45057 3.45226 3.46612 Alpha virt. eigenvalues -- 3.47281 3.47630 3.48256 3.48516 3.48826 Alpha virt. eigenvalues -- 3.49581 3.50506 3.50805 3.51881 3.52641 Alpha virt. eigenvalues -- 3.53266 3.53406 3.54390 3.55336 3.55733 Alpha virt. eigenvalues -- 3.56008 3.57147 3.57850 3.58443 3.58858 Alpha virt. eigenvalues -- 3.59446 3.59885 3.60678 3.61614 3.62084 Alpha virt. eigenvalues -- 3.62842 3.63263 3.64419 3.65938 3.66132 Alpha virt. eigenvalues -- 3.66848 3.67986 3.68166 3.68640 3.69584 Alpha virt. eigenvalues -- 3.70377 3.70956 3.72439 3.72892 3.73349 Alpha virt. eigenvalues -- 3.74648 3.74957 3.76129 3.76425 3.77523 Alpha virt. eigenvalues -- 3.77962 3.78217 3.78822 3.79169 3.80013 Alpha virt. eigenvalues -- 3.80489 3.80978 3.81232 3.82187 3.82929 Alpha virt. eigenvalues -- 3.83305 3.84119 3.84242 3.85362 3.85492 Alpha virt. eigenvalues -- 3.85888 3.87010 3.87086 3.87475 3.88591 Alpha virt. eigenvalues -- 3.89384 3.90163 3.91079 3.92082 3.92453 Alpha virt. eigenvalues -- 3.93141 3.93306 3.94134 3.95448 3.95803 Alpha virt. eigenvalues -- 3.96580 3.97918 3.97987 3.98434 3.99512 Alpha virt. eigenvalues -- 4.00526 4.01099 4.01499 4.01643 4.03902 Alpha virt. eigenvalues -- 4.04153 4.04855 4.06055 4.06585 4.07099 Alpha virt. eigenvalues -- 4.08075 4.08544 4.09040 4.09983 4.10820 Alpha virt. eigenvalues -- 4.11129 4.11953 4.12545 4.13412 4.13685 Alpha virt. eigenvalues -- 4.14193 4.14994 4.15806 4.16390 4.17141 Alpha virt. eigenvalues -- 4.17494 4.18994 4.19832 4.21001 4.21281 Alpha virt. eigenvalues -- 4.22233 4.22479 4.22747 4.23629 4.24317 Alpha virt. eigenvalues -- 4.24677 4.25273 4.25436 4.25959 4.26182 Alpha virt. eigenvalues -- 4.26900 4.27282 4.28655 4.29564 4.30197 Alpha virt. eigenvalues -- 4.31390 4.32096 4.33068 4.33594 4.34063 Alpha virt. eigenvalues -- 4.34715 4.35800 4.36713 4.37827 4.38903 Alpha virt. eigenvalues -- 4.39950 4.40604 4.41369 4.42322 4.43048 Alpha virt. eigenvalues -- 4.45202 4.46084 4.47192 4.48036 4.49014 Alpha virt. eigenvalues -- 4.49292 4.50110 4.51608 4.52440 4.53297 Alpha virt. eigenvalues -- 4.54776 4.55946 4.55975 4.57138 4.57416 Alpha virt. eigenvalues -- 4.58467 4.59545 4.59843 4.60985 4.63118 Alpha virt. eigenvalues -- 4.64009 4.65407 4.66169 4.67173 4.67908 Alpha virt. eigenvalues -- 4.68574 4.70339 4.71464 4.71868 4.72367 Alpha virt. eigenvalues -- 4.73736 4.73872 4.74439 4.74591 4.74830 Alpha virt. eigenvalues -- 4.75694 4.76001 4.76767 4.77029 4.78781 Alpha virt. eigenvalues -- 4.79309 4.80076 4.80769 4.83242 4.84707 Alpha virt. eigenvalues -- 4.86467 4.88319 4.88902 4.90263 4.92130 Alpha virt. eigenvalues -- 4.92894 4.93862 4.94799 4.97093 4.97379 Alpha virt. eigenvalues -- 4.98053 4.99050 4.99858 5.01115 5.01391 Alpha virt. eigenvalues -- 5.01849 5.03768 5.04189 5.04483 5.05831 Alpha virt. eigenvalues -- 5.06811 5.09543 5.10085 5.11124 5.13150 Alpha virt. eigenvalues -- 5.14858 5.15698 5.16952 5.17985 5.18270 Alpha virt. eigenvalues -- 5.19058 5.20194 5.21078 5.23278 5.24041 Alpha virt. eigenvalues -- 5.26055 5.26323 5.27549 5.29334 5.30217 Alpha virt. eigenvalues -- 5.32200 5.33179 5.33994 5.34089 5.35378 Alpha virt. eigenvalues -- 5.36564 5.38204 5.38838 5.41165 5.41226 Alpha virt. eigenvalues -- 5.42314 5.42701 5.44973 5.48036 5.48821 Alpha virt. eigenvalues -- 5.50167 5.52998 5.53707 5.54385 5.55963 Alpha virt. eigenvalues -- 5.57421 5.57473 5.57814 5.58869 5.61912 Alpha virt. eigenvalues -- 5.63683 5.64105 5.66809 5.68313 5.70483 Alpha virt. eigenvalues -- 5.72218 5.73409 5.74633 5.77732 5.78153 Alpha virt. eigenvalues -- 5.80392 5.81303 5.84096 5.86580 5.87258 Alpha virt. eigenvalues -- 5.88820 5.91227 5.95761 5.97272 5.99948 Alpha virt. eigenvalues -- 6.04387 6.05675 6.08976 6.10630 6.15749 Alpha virt. eigenvalues -- 6.16630 6.26044 6.28616 6.34682 6.36352 Alpha virt. eigenvalues -- 6.37101 6.46923 6.49475 6.70115 6.75272 Alpha virt. eigenvalues -- 6.78592 6.81713 6.87108 6.88006 6.93169 Alpha virt. eigenvalues -- 6.93486 7.05085 7.07804 7.23477 7.30388 Alpha virt. eigenvalues -- 7.36159 7.39542 7.41480 7.49183 7.55807 Alpha virt. eigenvalues -- 8.06501 8.07956 8.12396 8.16957 8.49621 Alpha virt. eigenvalues -- 10.72337 10.76447 11.19152 22.60136 22.70632 Alpha virt. eigenvalues -- 22.98991 23.03358 23.12351 23.14961 23.20044 Alpha virt. eigenvalues -- 23.20658 23.22063 23.22869 23.27121 23.28955 Alpha virt. eigenvalues -- 23.30649 23.41517 23.50252 23.57713 24.01476 Alpha virt. eigenvalues -- 24.03642 26.01912 44.33402 44.43543 44.54521 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.359173 0.193727 -0.031554 -0.117342 0.037694 0.412459 2 C 0.193727 5.583152 0.378502 0.024988 -0.101619 0.003761 3 C -0.031554 0.378502 5.088130 0.367431 0.009961 -0.065851 4 C -0.117342 0.024988 0.367431 5.184950 0.379464 0.003387 5 C 0.037694 -0.101619 0.009961 0.379464 5.015985 0.436615 6 C 0.412459 0.003761 -0.065851 0.003387 0.436615 4.989066 7 C -0.105666 0.199158 -0.077722 0.002985 -0.007333 0.008801 8 O 0.032604 -0.107911 -0.005495 -0.000459 0.000353 -0.000019 9 C -0.001908 0.002069 0.000271 -0.000155 0.000028 -0.000077 10 C -0.000113 0.007282 0.004683 0.000941 -0.000155 0.000148 11 C 0.067300 0.088193 -0.086107 -0.008041 0.003458 -0.004180 12 C -0.028812 -0.056047 -0.022120 0.003313 -0.001688 0.003047 13 O 0.005293 -0.088698 0.294533 -0.057138 0.009556 -0.001118 14 H 0.438236 -0.051736 0.004057 -0.001686 0.009352 -0.031810 15 H -0.002089 0.007885 -0.048538 0.421025 -0.026971 0.008239 16 H 0.004290 0.000871 0.002995 -0.024494 0.413200 -0.027689 17 H -0.000244 -0.000767 -0.000152 0.000013 -0.000003 0.000007 18 H 0.000468 -0.001954 0.000686 -0.000087 0.000009 -0.000016 19 H -0.000609 0.001621 0.000000 0.000011 -0.000004 -0.000001 20 H -0.001806 -0.003497 0.005878 0.000337 -0.000051 0.000088 21 H -0.038172 0.010472 -0.000590 0.007418 -0.034127 0.424434 22 H 0.000038 -0.002675 0.000123 -0.000010 -0.000001 0.000014 23 H -0.006147 -0.014944 0.016780 0.010679 -0.002257 0.001010 24 C 0.000112 0.002687 0.007950 -0.002050 0.000077 -0.000020 25 C -0.000113 0.000865 -0.004848 0.000376 0.000007 0.000034 26 C -0.000263 -0.004992 0.009141 0.000672 -0.000078 0.000018 27 C -0.000003 -0.000085 -0.000047 0.000044 0.000005 -0.000001 28 H -0.000046 -0.000032 -0.000317 0.000476 -0.000024 0.000013 29 C -0.000000 -0.000023 -0.000028 -0.000003 0.000000 -0.000000 30 H -0.000024 -0.000138 0.000194 0.000031 -0.000002 0.000001 31 C -0.000001 -0.000016 0.000107 0.000002 -0.000000 0.000000 32 H -0.000000 0.000000 -0.000001 -0.000001 -0.000000 0.000000 33 H 0.000000 0.000001 -0.000006 0.000000 0.000000 -0.000000 34 H -0.000234 0.000735 0.000635 -0.000646 -0.000010 0.000037 35 Cl -0.000189 0.003131 0.008572 -0.020245 -0.002306 0.000170 36 H -0.006574 -0.059699 0.006167 -0.000034 -0.000085 0.000548 37 O -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 40 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 41 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.105666 0.032604 -0.001908 -0.000113 0.067300 -0.028812 2 C 0.199158 -0.107911 0.002069 0.007282 0.088193 -0.056047 3 C -0.077722 -0.005495 0.000271 0.004683 -0.086107 -0.022120 4 C 0.002985 -0.000459 -0.000155 0.000941 -0.008041 0.003313 5 C -0.007333 0.000353 0.000028 -0.000155 0.003458 -0.001688 6 C 0.008801 -0.000019 -0.000077 0.000148 -0.004180 0.003047 7 C 4.975882 0.325187 -0.037080 -0.064418 0.089414 0.063821 8 O 0.325187 8.049366 0.291553 -0.061029 -0.087007 0.015747 9 C -0.037080 0.291553 4.714509 0.294473 -0.077977 0.010055 10 C -0.064418 -0.061029 0.294473 5.004489 0.305665 -0.005504 11 C 0.089414 -0.087007 -0.077977 0.305665 5.486363 0.088408 12 C 0.063821 0.015747 0.010055 -0.005504 0.088408 5.032140 13 O 0.015930 0.000033 0.000080 0.002442 -0.021699 0.212134 14 H -0.010516 0.017678 -0.000166 0.000180 0.004006 -0.001099 15 H -0.000585 0.000008 -0.000003 0.000016 0.000089 -0.001026 16 H 0.000194 0.000001 0.000000 0.000000 -0.000010 0.000007 17 H 0.013126 0.005365 -0.022374 0.410601 -0.037264 -0.001328 18 H 0.005153 0.005344 -0.028919 0.411560 -0.050866 -0.000343 19 H 0.001948 -0.035348 0.398645 -0.013506 0.013410 -0.000420 20 H -0.019024 0.002987 0.002600 -0.031404 0.402796 -0.016603 21 H -0.000318 -0.000109 -0.000002 -0.000003 -0.000058 0.000058 22 H 0.009952 -0.045708 0.436174 -0.071183 -0.028637 0.002250 23 H 0.005998 0.001436 0.000549 0.000619 -0.089788 0.456238 24 C 0.003970 0.000115 -0.000115 0.006347 -0.015858 0.245931 25 C -0.000707 0.000072 0.000041 0.000584 0.011623 -0.071901 26 C -0.000109 -0.000019 0.000039 -0.001690 -0.032931 -0.116484 27 C 0.000124 0.000001 -0.000002 0.000261 -0.001496 0.004999 28 H -0.000165 0.000002 0.000002 -0.000001 0.000539 -0.005033 29 C -0.000041 0.000001 -0.000012 0.000199 0.000794 0.013651 30 H -0.000131 0.000037 0.000039 -0.000728 -0.000529 -0.002348 31 C -0.000018 0.000000 0.000001 -0.000007 -0.000221 -0.008582 32 H 0.000000 0.000000 0.000000 -0.000003 0.000015 -0.000181 33 H -0.000002 0.000000 0.000000 -0.000008 0.000076 -0.000262 34 H 0.000297 -0.000000 0.000003 -0.000039 -0.000476 -0.003296 35 Cl 0.000549 0.000000 0.000002 -0.000004 -0.001048 0.005555 36 H 0.454590 -0.043755 0.000896 0.007659 -0.099628 0.013327 37 O 0.000000 0.000000 0.000000 0.000001 -0.000002 0.000015 38 C -0.000000 0.000000 0.000000 -0.000000 0.000001 0.000007 39 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 40 H -0.000000 0.000000 -0.000000 -0.000001 0.000003 -0.000007 41 H 0.000000 -0.000000 0.000000 0.000000 -0.000002 0.000010 13 14 15 16 17 18 1 C 0.005293 0.438236 -0.002089 0.004290 -0.000244 0.000468 2 C -0.088698 -0.051736 0.007885 0.000871 -0.000767 -0.001954 3 C 0.294533 0.004057 -0.048538 0.002995 -0.000152 0.000686 4 C -0.057138 -0.001686 0.421025 -0.024494 0.000013 -0.000087 5 C 0.009556 0.009352 -0.026971 0.413200 -0.000003 0.000009 6 C -0.001118 -0.031810 0.008239 -0.027689 0.000007 -0.000016 7 C 0.015930 -0.010516 -0.000585 0.000194 0.013126 0.005153 8 O 0.000033 0.017678 0.000008 0.000001 0.005365 0.005344 9 C 0.000080 -0.000166 -0.000003 0.000000 -0.022374 -0.028919 10 C 0.002442 0.000180 0.000016 0.000000 0.410601 0.411560 11 C -0.021699 0.004006 0.000089 -0.000010 -0.037264 -0.050866 12 C 0.212134 -0.001099 -0.001026 0.000007 -0.001328 -0.000343 13 O 8.035930 -0.000219 -0.002058 -0.000193 -0.000144 0.000365 14 H -0.000219 0.482278 0.000048 -0.000316 -0.000022 0.000023 15 H -0.002058 0.000048 0.500802 -0.003743 0.000000 -0.000000 16 H -0.000193 -0.000316 -0.003743 0.485991 -0.000000 0.000000 17 H -0.000144 -0.000022 0.000000 -0.000000 0.571195 -0.022377 18 H 0.000365 0.000023 -0.000000 0.000000 -0.022377 0.596736 19 H 0.000014 -0.000156 0.000000 -0.000000 0.001734 -0.012418 20 H 0.002029 -0.000073 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0.000071 -0.000001 -0.000094 0.000586 37 O -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 38 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 -0.000000 -0.000000 0.000001 -0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 19 20 21 22 23 24 1 C -0.000609 -0.001806 -0.038172 0.000038 -0.006147 0.000112 2 C 0.001621 -0.003497 0.010472 -0.002675 -0.014944 0.002687 3 C 0.000000 0.005878 -0.000590 0.000123 0.016780 0.007950 4 C 0.000011 0.000337 0.007418 -0.000010 0.010679 -0.002050 5 C -0.000004 -0.000051 -0.034127 -0.000001 -0.002257 0.000077 6 C -0.000001 0.000088 0.424434 0.000014 0.001010 -0.000020 7 C 0.001948 -0.019024 -0.000318 0.009952 0.005998 0.003970 8 O -0.035348 0.002987 -0.000109 -0.045708 0.001436 0.000115 9 C 0.398645 0.002600 -0.000002 0.436174 0.000549 -0.000115 10 C -0.013506 -0.031404 -0.000003 -0.071183 0.000619 0.006347 11 C 0.013410 0.402796 -0.000058 -0.028637 -0.089788 -0.015858 12 C -0.000420 -0.016603 0.000058 0.002250 0.456238 0.245931 13 O 0.000014 0.002029 0.000015 -0.000003 -0.049128 -0.113802 14 H -0.000156 -0.000073 -0.003934 -0.000025 -0.000083 0.000005 15 H 0.000000 -0.000008 -0.000219 0.000000 0.000215 -0.000630 16 H -0.000000 0.000000 -0.003292 0.000000 0.000009 0.000002 17 H 0.001734 -0.008154 0.000000 -0.002915 -0.000190 0.003559 18 H -0.012418 0.006231 -0.000000 0.009332 0.003955 -0.003829 19 H 0.594200 -0.000531 0.000001 -0.044780 -0.000099 0.000041 20 H -0.000531 0.584991 0.000000 0.004179 0.006319 -0.020952 21 H 0.000001 0.000000 0.489481 0.000000 -0.000001 -0.000001 22 H -0.044780 0.004179 0.000000 0.645842 0.000142 -0.000100 23 H -0.000099 0.006319 -0.000001 0.000142 0.576187 -0.033950 24 C 0.000041 -0.020952 -0.000001 -0.000100 -0.033950 5.517402 25 C -0.000008 -0.000318 0.000000 0.000021 -0.018226 0.323597 26 C 0.000028 0.008418 0.000000 -0.000157 0.021241 0.224927 27 C 0.000001 -0.000104 -0.000000 -0.000001 -0.000539 0.024177 28 H -0.000000 0.000048 0.000000 0.000000 0.004158 -0.052942 29 C 0.000001 0.000907 0.000000 -0.000005 -0.000686 0.106819 30 H -0.000001 0.003888 0.000000 0.000026 0.000143 -0.024740 31 C -0.000000 0.000184 0.000000 0.000000 0.000420 -0.167063 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000054 0.016633 33 H 0.000000 -0.000018 -0.000000 -0.000000 0.000003 0.009848 34 H -0.000000 0.000049 -0.000000 -0.000000 0.000655 0.001927 35 Cl 0.000000 0.000069 0.000001 0.000000 -0.000116 0.002604 36 H -0.001692 -0.007565 0.000008 0.009898 0.000403 0.000052 37 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.003067 38 C -0.000000 0.000001 0.000000 0.000000 0.000000 0.001092 39 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000097 40 H 0.000000 0.000001 0.000000 -0.000000 0.000000 0.000366 41 H -0.000000 -0.000001 -0.000000 -0.000000 -0.000000 0.000307 25 26 27 28 29 30 1 C -0.000113 -0.000263 -0.000003 -0.000046 -0.000000 -0.000024 2 C 0.000865 -0.004992 -0.000085 -0.000032 -0.000023 -0.000138 3 C -0.004848 0.009141 -0.000047 -0.000317 -0.000028 0.000194 4 C 0.000376 0.000672 0.000044 0.000476 -0.000003 0.000031 5 C 0.000007 -0.000078 0.000005 -0.000024 0.000000 -0.000002 6 C 0.000034 0.000018 -0.000001 0.000013 -0.000000 0.000001 7 C -0.000707 -0.000109 0.000124 -0.000165 -0.000041 -0.000131 8 O 0.000072 -0.000019 0.000001 0.000002 0.000001 0.000037 9 C 0.000041 0.000039 -0.000002 0.000002 -0.000012 0.000039 10 C 0.000584 -0.001690 0.000261 -0.000001 0.000199 -0.000728 11 C 0.011623 -0.032931 -0.001496 0.000539 0.000794 -0.000529 12 C -0.071901 -0.116484 0.004999 -0.005033 0.013651 -0.002348 13 O 0.018052 0.019338 -0.000187 0.000202 -0.000147 0.000809 14 H -0.000002 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 15 H 0.000319 -0.000025 -0.000033 0.000075 0.000003 0.000002 16 H -0.000002 0.000000 0.000000 -0.000000 -0.000000 -0.000000 17 H 0.000185 -0.000693 0.000054 -0.000002 0.000356 0.000336 18 H 0.000577 0.000663 -0.000168 0.000086 -0.000153 0.000029 19 H -0.000008 0.000028 0.000001 -0.000000 0.000001 -0.000001 20 H -0.000318 0.008418 -0.000104 0.000048 0.000907 0.003888 21 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 22 H 0.000021 -0.000157 -0.000001 0.000000 -0.000005 0.000026 23 H -0.018226 0.021241 -0.000539 0.004158 -0.000686 0.000143 24 C 0.323597 0.224927 0.024177 -0.052942 0.106819 -0.024740 25 C 5.099364 0.047449 0.426856 0.442067 -0.147871 0.003001 26 C 0.047449 5.433927 -0.154577 0.013756 0.112917 0.411726 27 C 0.426856 -0.154577 5.086479 -0.040887 0.161586 0.001485 28 H 0.442067 0.013756 -0.040887 0.500157 -0.006494 -0.000320 29 C -0.147871 0.112917 0.161586 -0.006494 5.564730 -0.015881 30 H 0.003001 0.411726 0.001485 -0.000320 -0.015881 0.481960 31 C 0.061965 0.222727 0.281341 0.016417 0.043036 0.001110 32 H -0.041894 -0.009311 0.443562 -0.007609 0.025242 0.000058 33 H -0.000328 -0.039053 0.005418 0.000011 0.449987 -0.002215 34 H -0.001800 0.003049 0.000344 0.000131 -0.000363 0.000082 35 Cl -0.018781 0.005207 0.010944 -0.000098 0.000392 -0.000032 36 H 0.000033 0.000057 -0.000001 -0.000002 0.000013 0.000013 37 O 0.002121 0.018422 -0.055253 -0.000152 -0.102031 -0.000054 38 C -0.000986 -0.005896 0.001928 0.000028 -0.010915 -0.000107 39 H 0.000171 0.000598 -0.001373 0.000000 -0.001547 0.000002 40 H -0.000343 -0.002477 0.002905 -0.000002 0.007972 -0.000034 41 H -0.000456 -0.002903 0.002889 -0.000003 0.007773 -0.000008 31 32 33 34 35 36 1 C -0.000001 -0.000000 0.000000 -0.000234 -0.000189 -0.006574 2 C -0.000016 0.000000 0.000001 0.000735 0.003131 -0.059699 3 C 0.000107 -0.000001 -0.000006 0.000635 0.008572 0.006167 4 C 0.000002 -0.000001 0.000000 -0.000646 -0.020245 -0.000034 5 C -0.000000 -0.000000 0.000000 -0.000010 -0.002306 -0.000085 6 C 0.000000 0.000000 -0.000000 0.000037 0.000170 0.000548 7 C -0.000018 0.000000 -0.000002 0.000297 0.000549 0.454590 8 O 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.043755 9 C 0.000001 0.000000 0.000000 0.000003 0.000002 0.000896 10 C -0.000007 -0.000003 -0.000008 -0.000039 -0.000004 0.007659 11 C -0.000221 0.000015 0.000076 -0.000476 -0.001048 -0.099628 12 C -0.008582 -0.000181 -0.000262 -0.003296 0.005555 0.013327 13 O 0.000512 -0.000004 -0.000012 0.092804 -0.064881 0.000498 14 H 0.000000 -0.000000 0.000000 0.000006 -0.000002 0.000890 15 H 0.000003 -0.000000 -0.000000 -0.002163 0.023112 0.000071 16 H -0.000000 0.000000 -0.000000 -0.000025 -0.000040 -0.000001 17 H -0.000074 0.000001 0.000015 0.000002 -0.000001 -0.000094 18 H 0.000031 -0.000003 -0.000000 -0.000005 0.000004 0.000586 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.001692 20 H 0.000184 0.000000 -0.000018 0.000049 0.000069 -0.007565 21 H 0.000000 0.000000 -0.000000 -0.000000 0.000001 0.000008 22 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.009898 23 H 0.000420 -0.000054 0.000003 0.000655 -0.000116 0.000403 24 C -0.167063 0.016633 0.009848 0.001927 0.002604 0.000052 25 C 0.061965 -0.041894 -0.000328 -0.001800 -0.018781 0.000033 26 C 0.222727 -0.009311 -0.039053 0.003049 0.005207 0.000057 27 C 0.281341 0.443562 0.005418 0.000344 0.010944 -0.000001 28 H 0.016417 -0.007609 0.000011 0.000131 -0.000098 -0.000002 29 C 0.043036 0.025242 0.449987 -0.000363 0.000392 0.000013 30 H 0.001110 0.000058 -0.002215 0.000082 -0.000032 0.000013 31 C 5.115505 -0.085141 -0.050643 0.000068 -0.001396 0.000000 32 H -0.085141 0.513652 0.000056 0.000016 -0.000067 0.000000 33 H -0.050643 0.000056 0.492216 -0.000002 -0.000003 0.000000 34 H 0.000068 0.000016 -0.000002 0.320145 0.330741 0.000045 35 Cl -0.001396 -0.000067 -0.000003 0.330741 17.089300 -0.000013 36 H 0.000000 0.000000 0.000000 0.000045 -0.000013 0.635310 37 O 0.389729 0.012191 -0.010691 0.000000 -0.000024 -0.000000 38 C -0.065576 -0.000478 0.003912 0.000000 -0.000020 0.000000 39 H 0.004166 -0.000269 -0.000725 -0.000000 -0.000000 0.000000 40 H -0.010537 0.000196 0.003011 0.000000 0.000000 0.000000 41 H -0.007801 0.000189 0.001976 -0.000000 0.000005 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 2 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 0.000000 4 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 0.000000 -0.000000 0.000000 10 C 0.000001 -0.000000 0.000000 -0.000001 0.000000 11 C -0.000002 0.000001 -0.000000 0.000003 -0.000002 12 C 0.000015 0.000007 -0.000000 -0.000007 0.000010 13 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 0.000000 -0.000000 0.000001 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 0.000000 0.000001 -0.000001 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.003067 0.001092 -0.000097 0.000366 0.000307 25 C 0.002121 -0.000986 0.000171 -0.000343 -0.000456 26 C 0.018422 -0.005896 0.000598 -0.002477 -0.002903 27 C -0.055253 0.001928 -0.001373 0.002905 0.002889 28 H -0.000152 0.000028 0.000000 -0.000002 -0.000003 29 C -0.102031 -0.010915 -0.001547 0.007972 0.007773 30 H -0.000054 -0.000107 0.000002 -0.000034 -0.000008 31 C 0.389729 -0.065576 0.004166 -0.010537 -0.007801 32 H 0.012191 -0.000478 -0.000269 0.000196 0.000189 33 H -0.010691 0.003912 -0.000725 0.003011 0.001976 34 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000024 -0.000020 -0.000000 0.000000 0.000005 36 H -0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.915109 0.249744 -0.029236 -0.043808 -0.044507 38 C 0.249744 4.746219 0.405377 0.408707 0.408641 39 H -0.029236 0.405377 0.537213 -0.021810 -0.020876 40 H -0.043808 0.408707 -0.021810 0.580672 -0.042544 41 H -0.044507 0.408641 -0.020876 -0.042544 0.579430 Mulliken charges: 1 1 C -0.209486 2 C -0.014267 3 C 0.136578 4 C -0.176153 5 C -0.139048 6 C -0.161114 7 C 0.146757 8 O -0.361028 9 C 0.016760 10 C -0.208352 11 C 0.081673 12 C 0.172377 13 O -0.311138 14 H 0.145085 15 H 0.126181 16 H 0.152245 17 H 0.090244 18 H 0.079301 19 H 0.097920 20 H 0.078108 21 H 0.148938 22 H 0.078211 23 H 0.109046 24 C -0.061330 25 C -0.130795 26 C -0.182662 27 C -0.200645 28 H 0.135963 29 C -0.210179 30 H 0.142320 31 C 0.259753 32 H 0.133205 33 H 0.137436 34 H 0.257286 35 Cl -0.371093 36 H 0.088078 37 O -0.298506 38 C -0.141680 39 H 0.128403 40 H 0.117728 41 H 0.117881 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.064400 2 C -0.014267 3 C 0.136578 4 C -0.049972 5 C 0.013197 6 C -0.012176 7 C 0.234835 8 O -0.361028 9 C 0.192891 10 C -0.038807 11 C 0.159780 12 C 0.281423 13 O -0.311138 24 C -0.061330 25 C 0.005167 26 C -0.040342 27 C -0.067440 29 C -0.072743 31 C 0.259753 35 Cl -0.113807 37 O -0.298506 38 C 0.222332 Electronic spatial extent (au): = 8546.6697 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4217 Y= 5.8462 Z= -0.1710 Tot= 6.0190 Quadrupole moment (field-independent basis, Debye-Ang): XX= -121.7544 YY= -143.6196 ZZ= -134.8348 XY= -11.5168 XZ= 8.8950 YZ= -8.3002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.6486 YY= -10.2167 ZZ= -1.4319 XY= -11.5168 XZ= 8.8950 YZ= -8.3002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -154.7444 YYY= 212.3365 ZZZ= 10.2174 XYY= 21.9750 XXY= 45.1361 XXZ= -31.4068 XZZ= -20.8793 YZZ= 59.8166 YYZ= 21.0058 XYZ= 2.9077 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6872.8332 YYYY= -3002.8539 ZZZZ= -516.8498 XXXY= -220.7294 XXXZ= 351.1969 YYYX= -52.8358 YYYZ= -53.9149 ZZZX= -24.9843 ZZZY= -25.8296 XXYY= -1809.1616 XXZZ= -1429.4561 YYZZ= -594.2029 XXYZ= -54.1772 YYXZ= 20.4116 ZZXY= 35.5993 N-N= 1.933324060397D+03 E-N=-7.112467825989D+03 KE= 1.378391971572D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 417.348 6.096 343.128 20.885 -35.847 290.922 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54145 LenP2D= 110083. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190353 0.000037980 -0.000185981 2 6 0.000062287 0.000247450 0.000198846 3 6 -0.000023207 0.000275913 0.000408484 4 6 -0.000065038 0.000278064 0.000314640 5 6 -0.000024787 0.000090158 -0.000051262 6 6 0.000151151 -0.000019308 -0.000307646 7 6 0.000194315 0.000334995 0.000184668 8 8 -0.000034923 0.000443154 0.000345296 9 6 -0.000209604 0.000336325 0.000212480 10 6 -0.000153312 0.000112728 -0.000043807 11 6 0.000145362 0.000138708 -0.000118759 12 6 0.000150213 0.000165397 0.000076834 13 8 -0.000051094 -0.000085973 0.000775726 14 1 0.000403044 -0.000095807 -0.000409130 15 1 -0.000293960 0.000465372 0.000553435 16 1 -0.000121240 0.000025861 -0.000136094 17 1 -0.000245261 -0.000016202 -0.000035052 18 1 -0.000190860 0.000002463 -0.000072012 19 1 -0.000463239 0.000378884 0.000312686 20 1 0.000273886 0.000105190 -0.000187961 21 1 0.000231773 -0.000165890 -0.000610696 22 1 -0.000151494 0.000410560 0.000241781 23 1 0.000070801 0.000737029 0.000141968 24 6 0.000216722 0.000065978 -0.000053617 25 6 0.000261037 0.000039052 -0.000052564 26 6 0.000252995 -0.000158213 -0.000176292 27 6 0.000267417 0.000014211 -0.000049826 28 1 0.000305154 0.000087346 -0.000061832 29 6 0.000250767 -0.000159057 -0.000159721 30 1 0.000295264 -0.000353295 -0.000275940 31 6 0.000259296 0.000013017 -0.000045712 32 1 0.000287573 0.000059836 -0.000012974 33 1 0.000257946 -0.000248176 -0.000213961 34 1 -0.002107657 -0.002274847 -0.000114086 35 17 -0.002090223 -0.002148875 -0.000854714 36 1 0.000477783 0.000432958 0.000239242 37 8 0.000247868 0.000175772 0.000081393 38 6 0.000244244 0.000081495 0.000044948 39 1 0.000249916 0.000089897 0.000069044 40 1 0.000223447 0.000078204 -0.000056792 41 1 0.000255286 0.000001644 0.000084955 ------------------------------------------------------------------- Cartesian Forces: Max 0.002274847 RMS 0.000463993 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 40 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 1.69752 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.318808 -0.406529 0.149540 2 6 0 2.998126 -0.236372 -0.253275 3 6 0 2.157933 -1.345168 -0.269027 4 6 0 2.625057 -2.618506 0.028898 5 6 0 3.955671 -2.773685 0.400203 6 6 0 4.795081 -1.667330 0.487931 7 6 0 2.444514 1.075857 -0.725386 8 8 0 3.129251 2.163171 -0.107071 9 6 0 2.189079 3.226588 0.049780 10 6 0 0.891218 2.531848 0.440059 11 6 0 0.922920 1.275549 -0.441709 12 6 0 0.296983 0.048348 0.190402 13 8 0 0.814485 -1.136682 -0.540238 14 1 0 4.964891 0.457622 0.203087 15 1 0 1.957879 -3.466627 -0.008568 16 1 0 4.327184 -3.758811 0.646894 17 1 0 0.010362 3.145720 0.268607 18 1 0 0.922701 2.258335 1.495788 19 1 0 2.581363 3.903307 0.804803 20 1 0 0.430205 1.476040 -1.390075 21 1 0 5.817310 -1.786933 0.818865 22 1 0 2.074109 3.771607 -0.894259 23 1 0 0.671972 -0.069373 1.208500 24 6 0 -1.203575 -0.015605 0.223749 25 6 0 -1.825375 -0.678289 1.288354 26 6 0 -2.016565 0.530348 -0.764938 27 6 0 -3.199007 -0.807062 1.354568 28 1 0 -1.218361 -1.109452 2.073693 29 6 0 -3.403069 0.415206 -0.713692 30 1 0 -1.582850 1.063059 -1.598877 31 6 0 -4.001936 -0.267028 0.345245 32 1 0 -3.672167 -1.325930 2.176694 33 1 0 -3.999759 0.859128 -1.495190 34 1 0 -0.085601 -2.416996 -0.597333 35 17 0 -0.796753 -3.553218 -0.681552 36 1 0 2.595124 1.133651 -1.810112 37 8 0 -5.338410 -0.453552 0.483520 38 6 0 -6.208922 0.049670 -0.527234 39 1 0 -7.211807 -0.239841 -0.227611 40 1 0 -6.148882 1.137251 -0.593454 41 1 0 -5.979188 -0.389320 -1.499578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391192 0.000000 3 C 2.392828 1.391259 0.000000 4 C 2.788582 2.427626 1.388653 0.000000 5 C 2.407931 2.789603 2.391735 1.390137 0.000000 6 C 1.389591 2.413726 2.762485 2.413390 1.391520 7 C 2.544787 1.500440 2.480273 3.774899 4.285968 8 O 2.843282 2.407566 3.643917 4.810108 5.031188 9 C 4.212510 3.569102 4.582964 5.861369 6.264737 10 C 4.524028 3.547226 4.139882 5.449899 6.127083 11 C 3.835495 2.574469 2.902280 4.275793 5.128615 12 C 4.047674 2.752106 2.369830 3.543744 4.625353 13 O 3.645436 2.379327 1.386317 2.407881 3.664869 14 H 1.080300 2.134961 3.369267 3.868816 3.390978 15 H 3.868227 3.402432 2.146730 1.079740 2.153702 16 H 3.388986 3.870953 3.371978 2.139965 1.081365 17 H 5.585281 4.542867 5.006913 6.334066 7.114924 18 H 4.521883 3.686485 4.198285 5.369670 5.976658 19 H 4.692843 4.293037 5.373909 6.567952 6.828957 20 H 4.586471 3.289208 3.492994 4.857589 5.804668 21 H 2.144533 3.391390 3.843138 3.392056 2.148175 22 H 4.856440 4.162759 5.155514 6.479916 6.932298 23 H 3.812412 2.752393 2.453328 3.421123 4.330050 24 C 5.536700 4.234451 3.648328 4.633733 5.852859 25 C 6.254738 5.083117 4.328615 5.015678 6.212890 26 C 6.469232 5.098705 4.603251 5.664814 6.924002 27 C 7.624308 6.427698 5.623382 6.241671 7.481166 28 H 5.903957 4.894468 4.116220 4.607635 5.686902 29 C 7.813309 6.450723 5.849904 6.789194 8.096965 30 H 6.328208 4.948182 4.643437 5.823234 7.027954 31 C 8.324214 7.025669 6.283605 7.038932 8.343252 32 H 8.295199 7.182248 6.322340 6.777817 7.964661 33 H 8.573540 7.191166 6.654289 7.635770 8.948672 34 H 4.898839 3.792475 2.507996 2.789344 4.177821 35 Cl 6.063113 5.058260 3.711581 3.617625 4.935929 36 H 3.030425 2.112608 2.951376 4.178701 4.690827 37 O 9.663106 8.371849 7.586597 8.265017 9.579661 38 C 10.559320 9.215563 8.486253 9.244870 10.590110 39 H 11.537986 10.209966 9.434802 10.123623 11.468526 40 H 10.606971 9.255826 8.675876 9.564258 10.880477 41 H 10.429220 9.064703 8.284965 9.018789 10.392103 6 7 8 9 10 6 C 0.000000 7 C 3.810824 0.000000 8 O 4.219213 1.425984 0.000000 9 C 5.561803 2.300386 1.428069 0.000000 10 C 5.733719 2.427118 2.333252 1.522966 0.000000 11 C 4.951605 1.560641 2.401615 2.377241 1.535190 12 C 4.823376 2.550752 3.547211 3.701488 2.565778 13 O 4.145343 2.754380 4.053987 4.612565 3.798024 14 H 2.150673 2.756189 2.524811 3.923749 4.577486 15 H 3.396129 4.624371 5.751212 6.697461 6.109070 16 H 2.149067 5.366713 6.088791 7.329655 7.170846 17 H 6.790220 3.346260 3.291505 2.191172 1.087264 18 H 5.605528 2.940711 2.728933 2.152247 1.091038 19 H 6.002746 3.217869 2.039551 1.087150 2.206928 20 H 5.697353 2.158564 3.066447 2.869013 2.162557 21 H 1.081099 4.685726 4.866862 6.236261 6.562145 22 H 6.236680 2.726314 2.078474 1.096117 2.171782 23 H 4.480258 2.862407 3.571162 3.808885 2.721198 24 C 6.227508 3.924373 4.861058 4.695975 3.305218 25 C 6.741611 5.036282 5.879577 5.735675 4.290042 26 C 7.266223 4.494483 5.438596 5.061711 3.730044 27 C 8.086814 6.302454 7.141815 6.855967 5.358600 28 H 6.243986 5.101674 5.862382 5.874361 4.514216 29 C 8.543448 5.884796 6.789298 6.305464 4.924654 30 H 7.244846 4.121021 5.063559 4.650417 3.526416 31 C 8.908912 6.671305 7.547468 7.114866 5.637876 32 H 8.640761 7.183623 7.978013 7.720323 6.222767 33 H 9.362958 6.493707 7.379037 6.803934 5.519496 34 H 5.055774 4.314847 5.617256 6.119066 5.149895 35 Cl 6.016051 5.651201 6.958494 7.444180 6.413680 36 H 4.238668 1.096655 2.060474 2.829214 3.149844 37 O 10.205925 8.023369 8.882416 8.390152 6.908167 38 C 11.183323 8.716323 9.583574 8.997343 7.583459 39 H 12.112600 9.758247 10.617273 10.023460 8.589940 40 H 11.349246 8.594629 9.347344 8.619784 7.250935 41 H 11.030339 8.585155 9.561274 9.066195 7.713488 11 12 13 14 15 11 C 0.000000 12 C 1.515712 0.000000 13 O 2.416676 1.485240 0.000000 14 H 4.174003 4.685833 4.507795 0.000000 15 H 4.873087 3.892713 2.649277 4.948399 0.000000 16 H 6.174046 5.562856 4.541354 4.287417 2.475602 17 H 2.198830 3.111588 4.431683 5.637156 6.898752 18 H 2.172501 2.641892 3.960208 4.610091 6.009148 19 H 3.348036 4.522897 5.507494 4.232731 7.440849 20 H 1.087365 2.134001 2.774205 4.913117 5.354653 21 H 5.909560 5.851259 5.224773 2.478675 4.289665 22 H 2.785740 4.265832 5.079694 4.532470 7.293147 23 H 2.143590 1.091329 2.053666 4.440465 3.830946 24 C 2.575246 1.502290 2.431677 6.186626 4.685970 25 C 3.789950 2.497580 3.243876 6.969636 4.875433 26 C 3.049652 2.549020 3.293072 7.048624 5.687189 27 C 4.955215 3.782718 4.450512 8.341137 5.960277 28 H 4.074378 2.680215 3.311471 6.647368 4.469965 29 C 4.419088 3.826532 4.497355 8.418137 6.656244 30 H 2.768225 2.786562 3.421519 6.818104 5.965224 31 C 5.220444 4.313252 4.973760 8.997184 6.773626 32 H 5.893941 4.646305 5.248578 9.037420 6.407447 33 H 5.051336 4.686211 5.298315 9.132925 7.511036 34 H 3.830955 2.616260 1.566083 5.866138 2.371536 35 Cl 5.131451 3.863657 2.907869 7.075731 2.836971 36 H 2.165393 3.234407 3.152407 3.182103 4.981385 37 O 6.561256 5.665287 6.274779 10.347313 7.909273 38 C 7.236937 6.545364 7.122909 11.205083 8.906739 39 H 8.277441 7.525936 8.082291 12.204259 9.723337 40 H 7.074782 6.584020 7.325440 11.162989 9.341165 41 H 7.178438 6.514439 6.901658 11.108072 8.642336 16 17 18 19 20 16 H 0.000000 17 H 8.151724 0.000000 18 H 6.965427 1.767990 0.000000 19 H 7.860082 2.733403 2.436094 0.000000 20 H 6.836619 2.390674 3.030303 3.916197 0.000000 21 H 2.477570 7.639012 6.385892 6.546021 6.674377 22 H 8.009912 2.450111 3.054187 1.778051 2.866685 23 H 5.223785 3.414374 2.358733 4.426164 3.033042 24 C 6.691781 3.386684 3.363024 5.479165 2.738369 25 C 6.910505 4.362666 4.027246 6.375279 4.111296 26 C 7.786739 3.466528 4.090978 5.914549 2.696630 27 C 8.115244 5.206135 5.138587 7.476798 5.090854 28 H 6.309353 4.782738 4.032382 6.416833 4.626038 29 C 8.889905 4.480192 5.195306 7.091269 4.034458 30 H 7.951253 3.219207 4.157333 5.584385 2.065561 31 C 9.036469 5.267945 5.652720 7.806581 5.068875 32 H 8.499930 6.098972 5.867145 8.266416 6.115744 33 H 9.759707 4.941716 5.927423 7.607113 4.473948 34 H 4.777158 5.630530 5.220780 7.001780 4.006273 35 Cl 5.297336 6.813957 6.439835 8.319898 5.225024 36 H 5.742220 3.879495 3.871806 3.809063 2.231711 37 O 10.216415 6.450605 6.897864 9.044792 6.364794 38 C 11.264663 6.992737 7.735041 9.689889 6.845219 39 H 12.095298 7.991745 8.682235 10.683527 7.918075 40 H 11.630041 6.535548 7.458488 9.264091 6.635794 41 H 11.053602 7.176190 7.976112 9.849867 6.676218 21 22 23 24 25 21 H 0.000000 22 H 6.916915 0.000000 23 H 5.438413 4.597903 0.000000 24 C 7.265300 5.131874 2.119033 0.000000 25 C 7.736935 6.306453 2.571751 1.399703 0.000000 26 C 8.321528 5.220738 3.388563 1.391589 2.390264 27 C 9.085213 7.336702 3.943349 2.426295 1.381243 28 H 7.178736 6.593469 2.324583 2.149189 1.082185 29 C 9.602788 6.426314 4.531622 2.429437 2.773632 30 H 8.290374 4.605005 3.774651 2.151587 3.380415 31 C 9.947463 7.400356 4.757068 2.812259 2.407489 32 H 9.597208 8.272564 4.624703 3.409530 2.149238 33 H 10.427432 6.762805 5.476963 3.396845 3.852234 34 H 6.103029 6.561351 3.057170 2.773215 3.099312 35 Cl 7.008341 7.870207 4.226894 3.674205 3.633705 36 H 5.081714 2.840608 3.775949 4.459539 5.694245 37 O 11.240127 8.642667 6.066126 4.166070 3.611049 38 C 12.239908 9.088241 7.097439 5.061792 4.800183 39 H 13.162314 10.137277 8.015326 6.029334 5.612845 40 H 12.399002 8.639902 7.157306 5.143244 5.052731 41 H 12.103135 9.084896 7.188462 5.090777 5.011011 26 27 28 29 30 26 C 0.000000 27 C 2.771126 0.000000 28 H 3.374003 2.128741 0.000000 29 C 1.392219 2.411074 3.855780 0.000000 30 H 1.080437 3.851253 4.282572 2.125197 0.000000 31 C 2.410396 1.398236 3.383119 1.394788 3.376495 32 H 3.852270 1.081201 2.465488 3.385011 4.932286 33 H 2.138790 3.396838 4.934410 1.078817 2.427713 34 H 3.527542 4.011870 3.182326 4.363542 3.918625 35 Cl 4.262677 4.178275 3.706902 4.747874 4.771735 36 H 4.766974 6.881389 5.887114 6.139757 4.183906 37 O 3.682575 2.336822 4.464712 2.435899 4.554197 38 C 4.226512 3.651678 5.745787 2.835700 4.855504 39 H 5.279436 4.350585 6.478705 3.895106 5.938272 40 H 4.180165 4.034464 6.039154 2.841707 4.676005 41 H 4.133747 4.006253 5.996026 2.810920 4.631097 31 32 33 34 35 31 C 0.000000 32 H 2.141081 0.000000 33 H 2.157645 4.285385 0.000000 34 H 4.566015 4.663594 5.182641 0.000000 35 Cl 4.703888 4.625840 5.512718 1.343068 0.000000 36 H 7.080159 7.824518 6.608103 4.611313 5.894508 37 O 1.356493 2.530662 2.725877 5.710985 5.620674 38 C 2.394223 3.954570 2.544123 6.601849 6.503552 39 H 3.260702 4.414672 3.623774 7.460530 7.234463 40 H 2.731764 4.458150 2.347170 7.028233 7.117131 41 H 2.707002 4.440109 2.340252 6.297610 6.126749 36 37 38 39 40 36 H 0.000000 37 O 8.409573 0.000000 38 C 8.962812 1.425709 0.000000 39 H 10.028294 2.015192 1.085988 0.000000 40 H 8.828245 2.085040 1.091248 1.777648 0.000000 41 H 8.714052 2.085042 1.091304 1.777524 1.783333 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4227594 0.1607179 0.1239438 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1932.2644713216 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1932.1726696709 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54148 LenP2D= 110074. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.81D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002092 -0.001963 -0.000196 Rot= 1.000000 -0.000210 0.000020 0.000116 Ang= -0.03 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26107500. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2930 501. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 2938 2817. Error on total polarization charges = 0.01927 SCF Done: E(RB3LYP) = -1383.69669756 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.44605787D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.49845 -19.18099 -19.16783 -19.13786 -10.25010 Alpha occ. eigenvalues -- -10.24604 -10.24293 -10.23660 -10.22469 -10.22045 Alpha occ. eigenvalues -- -10.19123 -10.19021 -10.18865 -10.18806 -10.18645 Alpha occ. eigenvalues -- -10.18377 -10.18309 -10.18279 -10.18186 -10.17938 Alpha occ. eigenvalues -- -10.17887 -10.17783 -9.43223 -7.19174 -7.18604 Alpha occ. eigenvalues -- -7.18598 -1.08361 -1.07741 -1.05085 -0.87566 Alpha occ. eigenvalues -- -0.86680 -0.82642 -0.81331 -0.78902 -0.77908 Alpha occ. eigenvalues -- -0.76389 -0.75307 -0.73669 -0.71078 -0.67323 Alpha occ. eigenvalues -- -0.63909 -0.63172 -0.62210 -0.60328 -0.59713 Alpha occ. eigenvalues -- -0.56537 -0.55080 -0.54562 -0.52213 -0.51167 Alpha occ. eigenvalues -- -0.50320 -0.49049 -0.48340 -0.47869 -0.47689 Alpha occ. eigenvalues -- -0.46523 -0.45584 -0.45513 -0.44364 -0.44078 Alpha occ. eigenvalues -- -0.43547 -0.42408 -0.41983 -0.40036 -0.39644 Alpha occ. eigenvalues -- -0.39263 -0.38306 -0.38176 -0.37099 -0.36943 Alpha occ. eigenvalues -- -0.35929 -0.35107 -0.34536 -0.33875 -0.33697 Alpha occ. eigenvalues -- -0.32815 -0.31706 -0.31306 -0.31099 -0.27244 Alpha occ. eigenvalues -- -0.26947 -0.26335 -0.25038 -0.23718 Alpha virt. eigenvalues -- -0.02906 -0.02644 -0.02185 -0.01164 0.03554 Alpha virt. eigenvalues -- 0.04682 0.04874 0.05586 0.05839 0.06294 Alpha virt. eigenvalues -- 0.07214 0.07807 0.08305 0.08840 0.09178 Alpha virt. eigenvalues -- 0.09853 0.10147 0.10612 0.10850 0.11424 Alpha virt. eigenvalues -- 0.11728 0.12050 0.12444 0.12551 0.13296 Alpha virt. eigenvalues -- 0.13577 0.14065 0.14707 0.15325 0.15647 Alpha virt. eigenvalues -- 0.16662 0.17161 0.17715 0.17827 0.18684 Alpha virt. eigenvalues -- 0.19104 0.19504 0.19990 0.20128 0.20523 Alpha virt. eigenvalues -- 0.20811 0.21256 0.21748 0.22161 0.22699 Alpha virt. eigenvalues -- 0.23056 0.23367 0.23657 0.24243 0.24624 Alpha virt. eigenvalues -- 0.25050 0.25410 0.26389 0.26628 0.26775 Alpha virt. eigenvalues -- 0.27773 0.28318 0.28967 0.29351 0.29504 Alpha virt. eigenvalues -- 0.30091 0.30905 0.31529 0.31621 0.31789 Alpha virt. eigenvalues -- 0.32427 0.32613 0.33510 0.33939 0.34266 Alpha virt. eigenvalues -- 0.34609 0.34920 0.35718 0.36069 0.36249 Alpha virt. eigenvalues -- 0.36370 0.36931 0.37215 0.37914 0.38464 Alpha virt. eigenvalues -- 0.38818 0.38967 0.39577 0.39796 0.39985 Alpha virt. eigenvalues -- 0.40124 0.40779 0.41230 0.41542 0.41780 Alpha virt. eigenvalues -- 0.42047 0.42543 0.42601 0.43113 0.43536 Alpha virt. eigenvalues -- 0.43719 0.43913 0.44275 0.44832 0.45264 Alpha virt. eigenvalues -- 0.45516 0.45830 0.46180 0.46536 0.46923 Alpha virt. eigenvalues -- 0.47116 0.47501 0.48471 0.48944 0.49048 Alpha virt. eigenvalues -- 0.49472 0.49991 0.50393 0.50803 0.51436 Alpha virt. eigenvalues -- 0.52214 0.52937 0.53270 0.53700 0.54158 Alpha virt. eigenvalues -- 0.55067 0.56222 0.57475 0.58218 0.59126 Alpha virt. eigenvalues -- 0.59627 0.60304 0.61150 0.61253 0.61624 Alpha virt. eigenvalues -- 0.62208 0.62667 0.63216 0.63397 0.64023 Alpha virt. eigenvalues -- 0.64635 0.64797 0.65434 0.66026 0.66863 Alpha virt. eigenvalues -- 0.66920 0.67139 0.67535 0.68532 0.69419 Alpha virt. eigenvalues -- 0.70255 0.70487 0.70887 0.71223 0.71977 Alpha virt. eigenvalues -- 0.72327 0.73213 0.73535 0.74090 0.74654 Alpha virt. eigenvalues -- 0.75093 0.76401 0.76608 0.77733 0.78481 Alpha virt. eigenvalues -- 0.79054 0.79366 0.79947 0.81197 0.81309 Alpha virt. eigenvalues -- 0.81799 0.82614 0.82810 0.83355 0.84148 Alpha virt. eigenvalues -- 0.84584 0.85531 0.86782 0.86960 0.87130 Alpha virt. eigenvalues -- 0.87616 0.87820 0.87979 0.89418 0.89642 Alpha virt. eigenvalues -- 0.90680 0.91248 0.92586 0.93125 0.93764 Alpha virt. eigenvalues -- 0.94438 0.94910 0.95423 0.95810 0.96757 Alpha virt. eigenvalues -- 0.97125 0.97480 0.97521 0.99237 0.99337 Alpha virt. eigenvalues -- 0.99629 1.00215 1.00578 1.01569 1.02030 Alpha virt. eigenvalues -- 1.02486 1.03531 1.04134 1.04577 1.05031 Alpha virt. eigenvalues -- 1.05850 1.06224 1.06921 1.07241 1.07654 Alpha virt. eigenvalues -- 1.07664 1.08342 1.08821 1.09984 1.10250 Alpha virt. eigenvalues -- 1.11517 1.12696 1.13275 1.13683 1.14334 Alpha virt. eigenvalues -- 1.15207 1.15782 1.16331 1.16741 1.17155 Alpha virt. eigenvalues -- 1.17387 1.18730 1.19220 1.19556 1.20030 Alpha virt. eigenvalues -- 1.20809 1.21545 1.22272 1.22658 1.23525 Alpha virt. eigenvalues -- 1.24183 1.24828 1.25649 1.25909 1.26888 Alpha virt. eigenvalues -- 1.26994 1.27986 1.28900 1.29227 1.30267 Alpha virt. eigenvalues -- 1.30733 1.31398 1.31766 1.32448 1.32867 Alpha virt. eigenvalues -- 1.33383 1.33835 1.34174 1.34480 1.35448 Alpha virt. eigenvalues -- 1.36102 1.37156 1.37479 1.37860 1.38266 Alpha virt. eigenvalues -- 1.38699 1.39470 1.40070 1.40548 1.40746 Alpha virt. eigenvalues -- 1.41304 1.41646 1.42409 1.42755 1.43314 Alpha virt. eigenvalues -- 1.43656 1.44032 1.45001 1.45971 1.46612 Alpha virt. eigenvalues -- 1.47126 1.47506 1.48707 1.49077 1.49255 Alpha virt. eigenvalues -- 1.50146 1.51203 1.51483 1.52265 1.52558 Alpha virt. eigenvalues -- 1.53193 1.53985 1.54290 1.55036 1.55331 Alpha virt. eigenvalues -- 1.56531 1.56881 1.57088 1.58441 1.59387 Alpha virt. eigenvalues -- 1.60412 1.60746 1.61530 1.62854 1.63379 Alpha virt. eigenvalues -- 1.63913 1.64360 1.65422 1.66350 1.66452 Alpha virt. eigenvalues -- 1.67550 1.67699 1.68574 1.69237 1.69662 Alpha virt. eigenvalues -- 1.69891 1.71201 1.72744 1.74105 1.74762 Alpha virt. eigenvalues -- 1.75309 1.75380 1.75684 1.78219 1.78375 Alpha virt. eigenvalues -- 1.79363 1.79955 1.80131 1.81262 1.82660 Alpha virt. eigenvalues -- 1.83313 1.84727 1.85506 1.86432 1.87351 Alpha virt. eigenvalues -- 1.88447 1.88569 1.89766 1.91000 1.91657 Alpha virt. eigenvalues -- 1.93311 1.94263 1.94823 1.95473 1.96984 Alpha virt. eigenvalues -- 1.97747 1.98839 1.99524 1.99987 2.01283 Alpha virt. eigenvalues -- 2.01878 2.02449 2.02827 2.04126 2.05573 Alpha virt. eigenvalues -- 2.06636 2.07404 2.08241 2.08510 2.08949 Alpha virt. eigenvalues -- 2.09872 2.10942 2.11157 2.12424 2.13282 Alpha virt. eigenvalues -- 2.13883 2.14428 2.15616 2.16173 2.16629 Alpha virt. eigenvalues -- 2.16774 2.18487 2.19041 2.20169 2.20747 Alpha virt. eigenvalues -- 2.22802 2.23505 2.23990 2.24497 2.24835 Alpha virt. eigenvalues -- 2.26606 2.27030 2.27701 2.28849 2.29577 Alpha virt. eigenvalues -- 2.30661 2.32110 2.33696 2.34837 2.35552 Alpha virt. eigenvalues -- 2.36329 2.38277 2.38722 2.39466 2.40185 Alpha virt. eigenvalues -- 2.41185 2.41952 2.42553 2.44419 2.45482 Alpha virt. eigenvalues -- 2.46336 2.47221 2.49043 2.50052 2.50744 Alpha virt. eigenvalues -- 2.53079 2.55651 2.56013 2.56503 2.57455 Alpha virt. eigenvalues -- 2.58084 2.58375 2.60391 2.61704 2.63188 Alpha virt. eigenvalues -- 2.63940 2.64897 2.65505 2.65764 2.66724 Alpha virt. eigenvalues -- 2.68060 2.69009 2.69678 2.70371 2.70728 Alpha virt. eigenvalues -- 2.71411 2.71739 2.72394 2.72700 2.74103 Alpha virt. eigenvalues -- 2.75688 2.76065 2.76363 2.76490 2.77371 Alpha virt. eigenvalues -- 2.78114 2.78346 2.78950 2.79375 2.79614 Alpha virt. eigenvalues -- 2.80013 2.80442 2.81016 2.82428 2.82818 Alpha virt. eigenvalues -- 2.83152 2.83927 2.85167 2.85966 2.86505 Alpha virt. eigenvalues -- 2.86814 2.87251 2.87980 2.88661 2.89224 Alpha virt. eigenvalues -- 2.89508 2.90090 2.91342 2.91617 2.93129 Alpha virt. eigenvalues -- 2.93528 2.94453 2.94684 2.95656 2.96265 Alpha virt. eigenvalues -- 2.96363 2.98190 2.98796 2.99500 3.00175 Alpha virt. eigenvalues -- 3.00574 3.01579 3.02018 3.02289 3.02584 Alpha virt. eigenvalues -- 3.03503 3.03543 3.04300 3.04755 3.05051 Alpha virt. eigenvalues -- 3.05409 3.05549 3.06326 3.07149 3.07602 Alpha virt. eigenvalues -- 3.08004 3.08761 3.09370 3.09646 3.11001 Alpha virt. eigenvalues -- 3.11376 3.12165 3.12692 3.13735 3.13989 Alpha virt. eigenvalues -- 3.14285 3.14913 3.16249 3.16497 3.17024 Alpha virt. eigenvalues -- 3.17125 3.17833 3.18548 3.18992 3.19379 Alpha virt. eigenvalues -- 3.20405 3.20549 3.21604 3.22169 3.22866 Alpha virt. eigenvalues -- 3.23360 3.24106 3.24377 3.25374 3.25549 Alpha virt. eigenvalues -- 3.26394 3.26729 3.27236 3.28135 3.29283 Alpha virt. eigenvalues -- 3.29764 3.29946 3.30236 3.30716 3.31106 Alpha virt. eigenvalues -- 3.31265 3.31736 3.32220 3.32381 3.34238 Alpha virt. eigenvalues -- 3.34394 3.34804 3.35187 3.35485 3.37191 Alpha virt. eigenvalues -- 3.37321 3.37787 3.38727 3.39497 3.39874 Alpha virt. eigenvalues -- 3.40459 3.41276 3.41459 3.42222 3.42977 Alpha virt. eigenvalues -- 3.43157 3.44316 3.45053 3.45237 3.46598 Alpha virt. eigenvalues -- 3.47255 3.47586 3.48250 3.48475 3.48855 Alpha virt. eigenvalues -- 3.49550 3.50502 3.50813 3.51902 3.52553 Alpha virt. eigenvalues -- 3.53167 3.53319 3.54429 3.55331 3.55748 Alpha virt. eigenvalues -- 3.55994 3.57162 3.57848 3.58250 3.58891 Alpha virt. eigenvalues -- 3.59443 3.59907 3.60599 3.61541 3.62058 Alpha virt. eigenvalues -- 3.62829 3.63245 3.64422 3.65915 3.66156 Alpha virt. eigenvalues -- 3.66892 3.67888 3.68226 3.68634 3.69553 Alpha virt. eigenvalues -- 3.70374 3.70998 3.72461 3.72844 3.73367 Alpha virt. eigenvalues -- 3.74639 3.74954 3.76163 3.76444 3.77502 Alpha virt. eigenvalues -- 3.77892 3.78212 3.78809 3.79211 3.80018 Alpha virt. eigenvalues -- 3.80532 3.80969 3.81273 3.82157 3.82917 Alpha virt. eigenvalues -- 3.83292 3.83993 3.84241 3.85230 3.85555 Alpha virt. eigenvalues -- 3.85948 3.87073 3.87113 3.87496 3.88579 Alpha virt. eigenvalues -- 3.89428 3.90142 3.91009 3.92092 3.92432 Alpha virt. eigenvalues -- 3.93106 3.93369 3.94038 3.95445 3.95863 Alpha virt. eigenvalues -- 3.96616 3.97780 3.98028 3.98374 3.99453 Alpha virt. eigenvalues -- 4.00391 4.01129 4.01451 4.01534 4.04011 Alpha virt. eigenvalues -- 4.04214 4.04967 4.06114 4.06620 4.07123 Alpha virt. eigenvalues -- 4.08050 4.08566 4.08804 4.09929 4.10811 Alpha virt. eigenvalues -- 4.11177 4.11919 4.12493 4.13421 4.13643 Alpha virt. eigenvalues -- 4.14120 4.14963 4.15772 4.16339 4.17130 Alpha virt. eigenvalues -- 4.17545 4.18989 4.19811 4.20951 4.21274 Alpha virt. eigenvalues -- 4.22068 4.22572 4.22743 4.23582 4.24225 Alpha virt. eigenvalues -- 4.24687 4.25220 4.25422 4.25960 4.26312 Alpha virt. eigenvalues -- 4.26932 4.27314 4.28673 4.29543 4.30222 Alpha virt. eigenvalues -- 4.31397 4.32156 4.32939 4.33563 4.34097 Alpha virt. eigenvalues -- 4.34609 4.35832 4.36661 4.37818 4.38833 Alpha virt. eigenvalues -- 4.39991 4.40636 4.41331 4.42296 4.43027 Alpha virt. eigenvalues -- 4.45034 4.46089 4.47201 4.47858 4.48940 Alpha virt. eigenvalues -- 4.49423 4.50148 4.51617 4.52426 4.53144 Alpha virt. eigenvalues -- 4.54747 4.55777 4.56003 4.57148 4.57485 Alpha virt. eigenvalues -- 4.58429 4.59436 4.59862 4.60866 4.63067 Alpha virt. eigenvalues -- 4.63929 4.65334 4.66075 4.67176 4.67865 Alpha virt. eigenvalues -- 4.68539 4.70358 4.71464 4.71819 4.72328 Alpha virt. eigenvalues -- 4.73717 4.73866 4.74324 4.74584 4.74741 Alpha virt. eigenvalues -- 4.75550 4.75946 4.76675 4.76896 4.78652 Alpha virt. eigenvalues -- 4.79355 4.79939 4.80759 4.83267 4.84675 Alpha virt. eigenvalues -- 4.86361 4.88095 4.88803 4.90126 4.92127 Alpha virt. eigenvalues -- 4.92882 4.93898 4.94633 4.97013 4.97259 Alpha virt. eigenvalues -- 4.98058 4.98992 4.99854 5.00847 5.01249 Alpha virt. eigenvalues -- 5.01836 5.03561 5.04157 5.04465 5.05791 Alpha virt. eigenvalues -- 5.06785 5.09312 5.10097 5.11063 5.13052 Alpha virt. eigenvalues -- 5.14860 5.15673 5.16869 5.17939 5.18237 Alpha virt. eigenvalues -- 5.19022 5.20173 5.21023 5.23276 5.24021 Alpha virt. eigenvalues -- 5.26025 5.26329 5.27529 5.29200 5.30231 Alpha virt. eigenvalues -- 5.32135 5.33147 5.33982 5.34050 5.35386 Alpha virt. eigenvalues -- 5.36531 5.38157 5.38710 5.41037 5.41190 Alpha virt. eigenvalues -- 5.42291 5.42678 5.44972 5.48011 5.48837 Alpha virt. eigenvalues -- 5.50059 5.52934 5.53726 5.54387 5.55964 Alpha virt. eigenvalues -- 5.57130 5.57480 5.57744 5.58368 5.61939 Alpha virt. eigenvalues -- 5.63624 5.63994 5.66804 5.68303 5.70448 Alpha virt. eigenvalues -- 5.72243 5.73421 5.74596 5.77437 5.78158 Alpha virt. eigenvalues -- 5.80337 5.81415 5.84063 5.86565 5.87280 Alpha virt. eigenvalues -- 5.88767 5.91093 5.94196 5.97236 5.99804 Alpha virt. eigenvalues -- 6.04555 6.05670 6.08975 6.10666 6.14549 Alpha virt. eigenvalues -- 6.16297 6.26026 6.28527 6.34649 6.36358 Alpha virt. eigenvalues -- 6.37050 6.45887 6.49487 6.70133 6.75281 Alpha virt. eigenvalues -- 6.78612 6.81668 6.86604 6.87974 6.93180 Alpha virt. eigenvalues -- 6.93467 7.05016 7.07538 7.22309 7.30403 Alpha virt. eigenvalues -- 7.36137 7.39460 7.41159 7.49189 7.54130 Alpha virt. eigenvalues -- 8.06170 8.07559 8.12104 8.16427 8.49103 Alpha virt. eigenvalues -- 10.72024 10.76068 11.18281 22.60106 22.70680 Alpha virt. eigenvalues -- 22.98984 23.03374 23.12260 23.15155 23.20075 Alpha virt. eigenvalues -- 23.20669 23.22071 23.22833 23.27035 23.28898 Alpha virt. eigenvalues -- 23.30686 23.41454 23.50238 23.57741 24.01440 Alpha virt. eigenvalues -- 24.03737 26.05937 44.33425 44.43448 44.53873 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.361008 0.194840 -0.033808 -0.116408 0.037387 0.413124 2 C 0.194840 5.574214 0.389179 0.024147 -0.100353 0.002127 3 C -0.033808 0.389179 5.076130 0.370334 0.007586 -0.063751 4 C -0.116408 0.024147 0.370334 5.181829 0.379758 0.001928 5 C 0.037387 -0.100353 0.007586 0.379758 5.016967 0.436757 6 C 0.413124 0.002127 -0.063751 0.001928 0.436757 4.989300 7 C -0.106446 0.196870 -0.077935 0.003383 -0.007546 0.009010 8 O 0.032290 -0.107264 -0.005599 -0.000430 0.000334 0.000034 9 C -0.001936 0.001983 0.000279 -0.000148 0.000026 -0.000074 10 C -0.000074 0.007420 0.004451 0.000926 -0.000156 0.000153 11 C 0.067659 0.088541 -0.085006 -0.008273 0.003583 -0.004296 12 C -0.029102 -0.056914 -0.022043 0.003862 -0.001764 0.003113 13 O 0.005351 -0.087967 0.292899 -0.056223 0.009677 -0.001087 14 H 0.438210 -0.051591 0.003930 -0.001653 0.009356 -0.031829 15 H -0.002022 0.007650 -0.048425 0.421271 -0.026693 0.008199 16 H 0.004248 0.000894 0.002998 -0.024337 0.413024 -0.027681 17 H -0.000246 -0.000783 -0.000143 0.000014 -0.000003 0.000007 18 H 0.000451 -0.001949 0.000695 -0.000084 0.000008 -0.000015 19 H -0.000597 0.001631 0.000001 0.000010 -0.000004 -0.000002 20 H -0.001825 -0.003543 0.005914 0.000339 -0.000053 0.000090 21 H -0.038107 0.010454 -0.000540 0.007348 -0.034125 0.424426 22 H 0.000025 -0.002709 0.000122 -0.000009 -0.000002 0.000014 23 H -0.006178 -0.014543 0.016606 0.010592 -0.002289 0.001014 24 C 0.000078 0.002850 0.007883 -0.002097 0.000064 -0.000014 25 C -0.000110 0.000826 -0.004990 0.000383 0.000016 0.000033 26 C -0.000265 -0.004909 0.009109 0.000651 -0.000083 0.000019 27 C -0.000003 -0.000083 -0.000038 0.000045 0.000005 -0.000001 28 H -0.000046 -0.000041 -0.000310 0.000475 -0.000023 0.000013 29 C -0.000000 -0.000025 -0.000021 -0.000003 0.000000 -0.000000 30 H -0.000024 -0.000137 0.000191 0.000031 -0.000002 0.000001 31 C -0.000001 -0.000016 0.000102 0.000002 -0.000000 0.000000 32 H -0.000000 0.000000 -0.000001 -0.000001 -0.000000 0.000000 33 H 0.000000 0.000001 -0.000006 0.000000 0.000000 -0.000000 34 H -0.000223 0.000714 0.000639 -0.000358 -0.000003 0.000036 35 Cl -0.000163 0.002861 0.008057 -0.019212 -0.002015 0.000144 36 H -0.006840 -0.059664 0.005832 -0.000018 -0.000102 0.000590 37 O -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 38 C 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0.015858 0.000031 0.000058 0.002473 -0.021893 0.213734 14 H -0.010450 0.017433 -0.000159 0.000174 0.004022 -0.001108 15 H -0.000571 0.000008 -0.000003 0.000016 0.000079 -0.000986 16 H 0.000194 0.000001 0.000000 0.000000 -0.000010 0.000007 17 H 0.013109 0.005387 -0.022363 0.410486 -0.037260 -0.001341 18 H 0.005224 0.005333 -0.029023 0.411650 -0.050950 -0.000538 19 H 0.001802 -0.035277 0.398587 -0.013475 0.013486 -0.000418 20 H -0.019158 0.003005 0.002606 -0.031470 0.402611 -0.016815 21 H -0.000316 -0.000107 -0.000002 -0.000003 -0.000059 0.000058 22 H 0.010171 -0.045743 0.436095 -0.071232 -0.028729 0.002206 23 H 0.006372 0.001441 0.000558 0.000566 -0.090939 0.457766 24 C 0.004170 0.000143 -0.000118 0.006361 -0.016617 0.246635 25 C -0.000727 0.000073 0.000047 0.000518 0.012217 -0.073035 26 C -0.000059 -0.000020 0.000035 -0.001618 -0.033407 -0.115189 27 C 0.000123 0.000001 -0.000002 0.000262 -0.001545 0.005093 28 H -0.000164 0.000002 0.000002 -0.000002 0.000534 -0.005110 29 C -0.000039 0.000001 -0.000013 0.000209 0.000693 0.013718 30 H -0.000125 0.000037 0.000040 -0.000726 -0.000544 -0.002298 31 C -0.000018 0.000000 0.000001 -0.000007 -0.000203 -0.008636 32 H 0.000000 0.000000 0.000000 -0.000003 0.000015 -0.000175 33 H -0.000002 0.000000 0.000000 -0.000009 0.000077 -0.000262 34 H 0.000293 -0.000000 0.000003 -0.000041 -0.000419 -0.003072 35 Cl 0.000503 0.000000 0.000001 -0.000004 -0.000986 0.005008 36 H 0.455416 -0.044019 0.000898 0.007627 -0.099716 0.013343 37 O 0.000000 0.000000 0.000000 0.000001 -0.000002 0.000015 38 C -0.000000 0.000000 0.000000 -0.000000 0.000001 0.000007 39 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 40 H -0.000000 0.000000 -0.000000 -0.000001 0.000003 -0.000007 41 H 0.000000 -0.000000 -0.000000 0.000000 -0.000002 0.000010 13 14 15 16 17 18 1 C 0.005351 0.438210 -0.002022 0.004248 -0.000246 0.000451 2 C -0.087967 -0.051591 0.007650 0.000894 -0.000783 -0.001949 3 C 0.292899 0.003930 -0.048425 0.002998 -0.000143 0.000695 4 C -0.056223 -0.001653 0.421271 -0.024337 0.000014 -0.000084 5 C 0.009677 0.009356 -0.026693 0.413024 -0.000003 0.000008 6 C -0.001087 -0.031829 0.008199 -0.027681 0.000007 -0.000015 7 C 0.015858 -0.010450 -0.000571 0.000194 0.013109 0.005224 8 O 0.000031 0.017433 0.000008 0.000001 0.005387 0.005333 9 C 0.000058 -0.000159 -0.000003 0.000000 -0.022363 -0.029023 10 C 0.002473 0.000174 0.000016 0.000000 0.410486 0.411650 11 C -0.021893 0.004022 0.000079 -0.000010 -0.037260 -0.050950 12 C 0.213734 -0.001108 -0.000986 0.000007 -0.001341 -0.000538 13 O 8.046382 -0.000219 -0.002209 -0.000196 -0.000143 0.000366 14 H -0.000219 0.482648 0.000049 -0.000318 -0.000021 0.000021 15 H -0.002209 0.000049 0.501463 -0.003760 0.000000 -0.000000 16 H -0.000196 -0.000318 -0.003760 0.486173 -0.000000 0.000000 17 H -0.000143 -0.000021 0.000000 -0.000000 0.571401 -0.022413 18 H 0.000366 0.000021 -0.000000 0.000000 -0.022413 0.597148 19 H 0.000014 -0.000148 0.000000 -0.000000 0.001733 -0.012437 20 H 0.002114 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0.000859 0.000071 -0.000001 -0.000095 0.000589 37 O -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 38 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 -0.000000 -0.000000 0.000001 -0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 19 20 21 22 23 24 1 C -0.000597 -0.001825 -0.038107 0.000025 -0.006178 0.000078 2 C 0.001631 -0.003543 0.010454 -0.002709 -0.014543 0.002850 3 C 0.000001 0.005914 -0.000540 0.000122 0.016606 0.007883 4 C 0.000010 0.000339 0.007348 -0.000009 0.010592 -0.002097 5 C -0.000004 -0.000053 -0.034125 -0.000002 -0.002289 0.000064 6 C -0.000002 0.000090 0.424426 0.000014 0.001014 -0.000014 7 C 0.001802 -0.019158 -0.000316 0.010171 0.006372 0.004170 8 O -0.035277 0.003005 -0.000107 -0.045743 0.001441 0.000143 9 C 0.398587 0.002606 -0.000002 0.436095 0.000558 -0.000118 10 C -0.013475 -0.031470 -0.000003 -0.071232 0.000566 0.006361 11 C 0.013486 0.402611 -0.000059 -0.028729 -0.090939 -0.016617 12 C -0.000418 -0.016815 0.000058 0.002206 0.457766 0.246635 13 O 0.000014 0.002114 0.000015 -0.000003 -0.049311 -0.115970 14 H -0.000148 -0.000073 -0.003938 -0.000030 -0.000084 0.000004 15 H 0.000000 -0.000008 -0.000223 0.000000 0.000214 -0.000633 16 H -0.000000 0.000000 -0.003283 0.000000 0.000009 0.000002 17 H 0.001733 -0.008109 0.000000 -0.002902 -0.000186 0.003568 18 H -0.012437 0.006236 -0.000000 0.009353 0.004033 -0.003789 19 H 0.594363 -0.000529 0.000001 -0.044855 -0.000101 0.000040 20 H -0.000529 0.585567 0.000000 0.004156 0.006386 -0.020948 21 H 0.000001 0.000000 0.489644 0.000000 -0.000001 -0.000001 22 H -0.044855 0.004156 0.000000 0.646167 0.000143 -0.000092 23 H -0.000101 0.006386 -0.000001 0.000143 0.578070 -0.034441 24 C 0.000040 -0.020948 -0.000001 -0.000092 -0.034441 5.516812 25 C -0.000009 -0.000338 0.000000 0.000021 -0.018578 0.325856 26 C 0.000029 0.008497 0.000000 -0.000159 0.021307 0.225526 27 C 0.000001 -0.000105 -0.000000 -0.000002 -0.000526 0.022887 28 H -0.000000 0.000048 0.000000 0.000000 0.004127 -0.052994 29 C 0.000001 0.000916 0.000000 -0.000005 -0.000672 0.105938 30 H -0.000001 0.003888 0.000000 0.000027 0.000141 -0.024738 31 C -0.000000 0.000186 0.000000 0.000000 0.000412 -0.166273 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000053 0.016625 33 H 0.000000 -0.000018 -0.000000 -0.000000 0.000003 0.009824 34 H -0.000000 0.000051 -0.000000 -0.000000 0.000660 0.002241 35 Cl 0.000000 0.000062 0.000001 0.000000 -0.000119 0.002402 36 H -0.001696 -0.007602 0.000009 0.009916 0.000407 0.000048 37 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.003073 38 C -0.000000 0.000001 0.000000 0.000000 0.000000 0.001098 39 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000097 40 H 0.000000 0.000001 0.000000 -0.000000 0.000000 0.000363 41 H -0.000000 -0.000001 -0.000000 -0.000000 -0.000000 0.000311 25 26 27 28 29 30 1 C -0.000110 -0.000265 -0.000003 -0.000046 -0.000000 -0.000024 2 C 0.000826 -0.004909 -0.000083 -0.000041 -0.000025 -0.000137 3 C -0.004990 0.009109 -0.000038 -0.000310 -0.000021 0.000191 4 C 0.000383 0.000651 0.000045 0.000475 -0.000003 0.000031 5 C 0.000016 -0.000083 0.000005 -0.000023 0.000000 -0.000002 6 C 0.000033 0.000019 -0.000001 0.000013 -0.000000 0.000001 7 C -0.000727 -0.000059 0.000123 -0.000164 -0.000039 -0.000125 8 O 0.000073 -0.000020 0.000001 0.000002 0.000001 0.000037 9 C 0.000047 0.000035 -0.000002 0.000002 -0.000013 0.000040 10 C 0.000518 -0.001618 0.000262 -0.000002 0.000209 -0.000726 11 C 0.012217 -0.033407 -0.001545 0.000534 0.000693 -0.000544 12 C -0.073035 -0.115189 0.005093 -0.005110 0.013718 -0.002298 13 O 0.018245 0.019836 -0.000136 0.000247 -0.000162 0.000808 14 H -0.000002 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 15 H 0.000299 -0.000024 -0.000030 0.000073 0.000003 0.000002 16 H -0.000002 0.000000 0.000000 -0.000000 -0.000000 -0.000000 17 H 0.000195 -0.000694 0.000054 -0.000002 0.000357 0.000336 18 H 0.000567 0.000673 -0.000168 0.000086 -0.000153 0.000030 19 H -0.000009 0.000029 0.000001 -0.000000 0.000001 -0.000001 20 H -0.000338 0.008497 -0.000105 0.000048 0.000916 0.003888 21 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 22 H 0.000021 -0.000159 -0.000002 0.000000 -0.000005 0.000027 23 H -0.018578 0.021307 -0.000526 0.004127 -0.000672 0.000141 24 C 0.325856 0.225526 0.022887 -0.052994 0.105938 -0.024738 25 C 5.098264 0.046944 0.429113 0.442246 -0.147699 0.002984 26 C 0.046944 5.433218 -0.154282 0.013779 0.113213 0.411716 27 C 0.429113 -0.154282 5.084461 -0.040918 0.161346 0.001502 28 H 0.442246 0.013779 -0.040918 0.500089 -0.006508 -0.000320 29 C -0.147699 0.113213 0.161346 -0.006508 5.564952 -0.015840 30 H 0.002984 0.411716 0.001502 -0.000320 -0.015840 0.481962 31 C 0.060658 0.222148 0.282657 0.016437 0.043413 0.001080 32 H -0.041873 -0.009317 0.443544 -0.007606 0.025251 0.000058 33 H -0.000303 -0.039061 0.005380 0.000011 0.450013 -0.002206 34 H -0.001925 0.002924 0.000358 0.000126 -0.000360 0.000073 35 Cl -0.017465 0.004873 0.010398 -0.000147 0.000370 -0.000034 36 H 0.000032 0.000054 -0.000001 -0.000002 0.000013 0.000013 37 O 0.002133 0.018447 -0.055275 -0.000153 -0.102132 -0.000054 38 C -0.000996 -0.005908 0.001961 0.000028 -0.010927 -0.000108 39 H 0.000171 0.000599 -0.001374 0.000000 -0.001549 0.000002 40 H -0.000328 -0.002459 0.002847 -0.000001 0.007972 -0.000034 41 H -0.000473 -0.002931 0.002956 -0.000003 0.007805 -0.000007 31 32 33 34 35 36 1 C -0.000001 -0.000000 0.000000 -0.000223 -0.000163 -0.006840 2 C -0.000016 0.000000 0.000001 0.000714 0.002861 -0.059664 3 C 0.000102 -0.000001 -0.000006 0.000639 0.008057 0.005832 4 C 0.000002 -0.000001 0.000000 -0.000358 -0.019212 -0.000018 5 C -0.000000 -0.000000 0.000000 -0.000003 -0.002015 -0.000102 6 C 0.000000 0.000000 -0.000000 0.000036 0.000144 0.000590 7 C -0.000018 0.000000 -0.000002 0.000293 0.000503 0.455416 8 O 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.044019 9 C 0.000001 0.000000 0.000000 0.000003 0.000001 0.000898 10 C -0.000007 -0.000003 -0.000009 -0.000041 -0.000004 0.007627 11 C -0.000203 0.000015 0.000077 -0.000419 -0.000986 -0.099716 12 C -0.008636 -0.000175 -0.000262 -0.003072 0.005008 0.013343 13 O 0.000512 -0.000004 -0.000012 0.085446 -0.059282 0.000440 14 H 0.000000 -0.000000 0.000000 0.000005 -0.000002 0.000859 15 H 0.000003 -0.000000 -0.000000 -0.002221 0.022211 0.000071 16 H -0.000000 0.000000 -0.000000 -0.000024 -0.000035 -0.000001 17 H -0.000073 0.000001 0.000015 0.000002 -0.000001 -0.000095 18 H 0.000031 -0.000003 -0.000000 -0.000005 0.000004 0.000589 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.001696 20 H 0.000186 0.000000 -0.000018 0.000051 0.000062 -0.007602 21 H 0.000000 0.000000 -0.000000 -0.000000 0.000001 0.000009 22 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.009916 23 H 0.000412 -0.000053 0.000003 0.000660 -0.000119 0.000407 24 C -0.166273 0.016625 0.009824 0.002241 0.002402 0.000048 25 C 0.060658 -0.041873 -0.000303 -0.001925 -0.017465 0.000032 26 C 0.222148 -0.009317 -0.039061 0.002924 0.004873 0.000054 27 C 0.282657 0.443544 0.005380 0.000358 0.010398 -0.000001 28 H 0.016437 -0.007606 0.000011 0.000126 -0.000147 -0.000002 29 C 0.043413 0.025251 0.450013 -0.000360 0.000370 0.000013 30 H 0.001080 0.000058 -0.002206 0.000073 -0.000034 0.000013 31 C 5.115197 -0.085162 -0.050628 0.000054 -0.001237 0.000000 32 H -0.085162 0.513711 0.000056 0.000017 -0.000079 0.000000 33 H -0.050628 0.000056 0.492267 -0.000001 -0.000003 0.000000 34 H 0.000054 0.000017 -0.000001 0.322569 0.334717 0.000041 35 Cl -0.001237 -0.000079 -0.000003 0.334717 17.069255 -0.000012 36 H 0.000000 0.000000 0.000000 0.000041 -0.000012 0.635757 37 O 0.389633 0.012194 -0.010702 0.000000 -0.000024 -0.000000 38 C -0.065677 -0.000477 0.003914 0.000000 -0.000020 0.000000 39 H 0.004175 -0.000269 -0.000726 -0.000000 -0.000000 0.000000 40 H -0.010478 0.000194 0.002979 0.000000 0.000000 0.000000 41 H -0.007872 0.000192 0.002016 -0.000000 0.000005 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 2 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 0.000000 4 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C 0.000001 -0.000000 0.000000 -0.000001 0.000000 11 C -0.000002 0.000001 -0.000000 0.000003 -0.000002 12 C 0.000015 0.000007 -0.000000 -0.000007 0.000010 13 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 0.000000 -0.000000 0.000001 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 0.000000 0.000001 -0.000001 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.003073 0.001098 -0.000097 0.000363 0.000311 25 C 0.002133 -0.000996 0.000171 -0.000328 -0.000473 26 C 0.018447 -0.005908 0.000599 -0.002459 -0.002931 27 C -0.055275 0.001961 -0.001374 0.002847 0.002956 28 H -0.000153 0.000028 0.000000 -0.000001 -0.000003 29 C -0.102132 -0.010927 -0.001549 0.007972 0.007805 30 H -0.000054 -0.000108 0.000002 -0.000034 -0.000007 31 C 0.389633 -0.065677 0.004175 -0.010478 -0.007872 32 H 0.012194 -0.000477 -0.000269 0.000194 0.000192 33 H -0.010702 0.003914 -0.000726 0.002979 0.002016 34 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 35 Cl -0.000024 -0.000020 -0.000000 0.000000 0.000005 36 H -0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.915481 0.249821 -0.029254 -0.043804 -0.044581 38 C 0.249821 4.746170 0.405395 0.408737 0.408601 39 H -0.029254 0.405395 0.537278 -0.021835 -0.020868 40 H -0.043804 0.408737 -0.021835 0.580764 -0.042592 41 H -0.044581 0.408601 -0.020868 -0.042592 0.579703 Mulliken charges: 1 1 C -0.210250 2 C -0.014714 3 C 0.139677 4 C -0.178076 5 C -0.139335 6 C -0.161384 7 C 0.146222 8 O -0.361354 9 C 0.016925 10 C -0.208700 11 C 0.083150 12 C 0.174653 13 O -0.319689 14 H 0.144915 15 H 0.126199 16 H 0.152097 17 H 0.090114 18 H 0.079031 19 H 0.097850 20 H 0.077923 21 H 0.148750 22 H 0.078054 23 H 0.107194 24 C -0.059838 25 C -0.132987 26 C -0.183209 27 C -0.200505 28 H 0.136024 29 C -0.210077 30 H 0.142276 31 C 0.259581 32 H 0.133163 33 H 0.137382 34 H 0.257684 35 Cl -0.360035 36 H 0.087812 37 O -0.298670 38 C -0.141620 39 H 0.128354 40 H 0.117679 41 H 0.117733 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.065335 2 C -0.014714 3 C 0.139677 4 C -0.051877 5 C 0.012762 6 C -0.012634 7 C 0.234034 8 O -0.361354 9 C 0.192828 10 C -0.039555 11 C 0.161072 12 C 0.281847 13 O -0.319689 24 C -0.059838 25 C 0.003037 26 C -0.040933 27 C -0.067342 29 C -0.072695 31 C 0.259581 35 Cl -0.102351 37 O -0.298670 38 C 0.222146 Electronic spatial extent (au): = 8554.9364 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4995 Y= 5.7058 Z= -0.2055 Tot= 5.9031 Quadrupole moment (field-independent basis, Debye-Ang): XX= -122.1330 YY= -143.1974 ZZ= -134.8565 XY= -11.3695 XZ= 8.8568 YZ= -8.2185 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.2626 YY= -9.8018 ZZ= -1.4609 XY= -11.3695 XZ= 8.8568 YZ= -8.2185 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -154.6278 YYY= 210.6278 ZZZ= 10.2482 XYY= 21.3621 XXY= 45.2634 XXZ= -31.6692 XZZ= -20.8610 YZZ= 59.8344 YYZ= 20.7510 XYZ= 2.8161 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6880.6645 YYYY= -3007.1410 ZZZZ= -517.3414 XXXY= -223.4748 XXXZ= 347.9389 YYYX= -54.9174 YYYZ= -54.3819 ZZZX= -26.2581 ZZZY= -27.3688 XXYY= -1812.0440 XXZZ= -1430.1145 YYZZ= -595.9037 XXYZ= -54.5505 YYXZ= 20.0265 ZZXY= 34.4658 N-N= 1.932172669671D+03 E-N=-7.110171967776D+03 KE= 1.378388287542D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 417.039 6.018 342.888 20.790 -35.821 290.918 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54148 LenP2D= 110074. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000146147 0.000016230 -0.000201257 2 6 0.000036909 0.000180502 0.000166153 3 6 -0.000030493 0.000201278 0.000368987 4 6 -0.000045318 0.000196651 0.000307915 5 6 -0.000002990 0.000061145 -0.000044209 6 6 0.000139310 -0.000025651 -0.000310418 7 6 0.000149952 0.000271005 0.000178312 8 8 -0.000056205 0.000339721 0.000370337 9 6 -0.000190432 0.000268399 0.000206619 10 6 -0.000162758 0.000097562 -0.000055155 11 6 0.000109545 0.000109298 -0.000103593 12 6 0.000115230 0.000144356 0.000082587 13 8 -0.000038090 -0.000059103 0.000691523 14 1 0.000310245 -0.000087481 -0.000415558 15 1 -0.000234780 0.000354149 0.000544536 16 1 -0.000059867 0.000014087 -0.000109596 17 1 -0.000232732 -0.000007616 -0.000077086 18 1 -0.000226950 0.000014875 -0.000074827 19 1 -0.000432844 0.000304603 0.000299555 20 1 0.000227386 0.000067401 -0.000170830 21 1 0.000219768 -0.000127387 -0.000612870 22 1 -0.000092704 0.000324029 0.000221040 23 1 0.000045981 0.000639875 0.000131547 24 6 0.000170358 0.000077947 -0.000034258 25 6 0.000219273 0.000052685 -0.000031077 26 6 0.000216255 -0.000129242 -0.000152497 27 6 0.000229733 0.000021753 -0.000034480 28 1 0.000267681 0.000112546 -0.000037259 29 6 0.000215305 -0.000148766 -0.000148085 30 1 0.000254742 -0.000303073 -0.000239814 31 6 0.000229539 0.000007872 -0.000042028 32 1 0.000246172 0.000049144 -0.000010334 33 1 0.000223500 -0.000258556 -0.000213801 34 1 -0.001808121 -0.001894333 -0.000102714 35 17 -0.001728699 -0.001664124 -0.000762897 36 1 0.000418667 0.000394222 0.000236466 37 8 0.000222832 0.000142338 0.000065100 38 6 0.000229085 0.000073987 0.000035314 39 1 0.000231096 0.000097530 0.000059084 40 1 0.000233794 0.000069931 -0.000051925 41 1 0.000234477 0.000000211 0.000071492 ------------------------------------------------------------------- Cartesian Forces: Max 0.001894333 RMS 0.000391800 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 40 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09993 NET REACTION COORDINATE UP TO THIS POINT = 1.79745 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.320688 -0.406417 0.146806 2 6 0 2.998602 -0.234262 -0.251271 3 6 0 2.156992 -1.342763 -0.264364 4 6 0 2.624445 -2.616073 0.032892 5 6 0 3.955866 -2.773133 0.399682 6 6 0 4.796926 -1.667660 0.483771 7 6 0 2.446230 1.079025 -0.722951 8 8 0 3.128483 2.167094 -0.101952 9 6 0 2.186662 3.229741 0.052486 10 6 0 0.888983 2.533110 0.439239 11 6 0 0.924079 1.276939 -0.442874 12 6 0 0.298690 0.049980 0.191069 13 8 0 0.813230 -1.138408 -0.531617 14 1 0 4.968684 0.456587 0.197519 15 1 0 1.954986 -3.462624 -0.001384 16 1 0 4.326733 -3.758674 0.645584 17 1 0 0.007334 3.145703 0.267261 18 1 0 0.919385 2.258623 1.494781 19 1 0 2.575848 3.906949 0.808779 20 1 0 0.432947 1.476650 -1.392245 21 1 0 5.820313 -1.788458 0.810718 22 1 0 2.073256 3.775369 -0.891460 23 1 0 0.672506 -0.061425 1.210512 24 6 0 -1.201516 -0.014583 0.223478 25 6 0 -1.822709 -0.677424 1.288081 26 6 0 -2.013957 0.528747 -0.766815 27 6 0 -3.196207 -0.806773 1.354196 28 1 0 -1.215059 -1.107826 2.073389 29 6 0 -3.400408 0.413271 -0.715590 30 1 0 -1.579704 1.059331 -1.601865 31 6 0 -3.999059 -0.266972 0.344730 32 1 0 -3.669171 -1.325294 2.176609 33 1 0 -3.997006 0.855644 -1.498015 34 1 0 -0.108284 -2.440824 -0.598699 35 17 0 -0.816630 -3.570885 -0.691082 36 1 0 2.600341 1.138664 -1.807071 37 8 0 -5.335679 -0.451889 0.484284 38 6 0 -6.205987 0.050605 -0.526830 39 1 0 -7.208885 -0.238474 -0.226912 40 1 0 -6.145715 1.138137 -0.594129 41 1 0 -5.976230 -0.389328 -1.498735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391408 0.000000 3 C 2.393196 1.391852 0.000000 4 C 2.787974 2.427708 1.388593 0.000000 5 C 2.407984 2.790333 2.392250 1.389922 0.000000 6 C 1.389633 2.414308 2.763062 2.412976 1.391590 7 C 2.544918 1.500773 2.481737 3.775819 4.287006 8 O 2.847137 2.409497 3.645445 4.811541 5.034088 9 C 4.217180 3.570830 4.583565 5.862216 6.267784 10 C 4.528017 3.547625 4.138272 5.448948 6.128911 11 C 3.836452 2.573730 2.900824 4.274710 5.128812 12 C 4.048052 2.750633 2.366525 3.541468 4.624761 13 O 3.646688 2.381580 1.385237 2.404717 3.662758 14 H 1.080391 2.135394 3.369956 3.868307 3.390835 15 H 3.867675 3.402044 2.145641 1.079814 2.154013 16 H 3.389166 3.871662 3.372300 2.139793 1.081343 17 H 5.589015 4.543206 5.004996 6.332635 7.116253 18 H 4.526405 3.685963 4.194788 5.367217 5.978129 19 H 4.699766 4.295585 5.374621 6.569184 6.833396 20 H 4.585755 3.288103 3.491924 4.856342 5.803672 21 H 2.144689 3.391961 3.843743 3.391686 2.148185 22 H 4.859658 4.164522 5.157086 6.481417 6.934994 23 H 3.815721 2.752709 2.453730 3.423899 4.334889 24 C 5.536619 4.232568 3.644397 4.630556 5.851430 25 C 6.254381 5.080456 4.323284 5.011091 6.210730 26 C 6.468151 5.096442 4.599112 5.660760 6.921121 27 C 7.623765 6.425026 5.618164 6.236939 7.478624 28 H 5.903237 4.891023 4.109869 4.602199 5.684453 29 C 7.812231 6.448428 5.845679 6.784984 8.093934 30 H 6.326207 4.945540 4.639166 5.818581 7.023994 31 C 8.323270 7.023072 6.278956 7.034652 8.340545 32 H 8.294714 7.179425 6.316869 6.772830 7.962090 33 H 8.572180 7.188935 6.650307 7.631520 8.945247 34 H 4.930557 3.826534 2.539487 2.810236 4.198155 35 Cl 6.091631 5.087484 3.740194 3.643735 4.960130 36 H 3.027293 2.112829 2.955330 4.181398 4.691413 37 O 9.662369 8.369506 7.582496 8.261417 9.577480 38 C 10.558103 9.213118 8.482322 9.241265 10.587500 39 H 11.536852 10.207517 9.430828 10.120023 11.465983 40 H 10.605670 9.253084 8.671711 9.560490 10.877851 41 H 10.427590 9.062440 8.281426 9.015314 10.389083 6 7 8 9 10 6 C 0.000000 7 C 3.811328 0.000000 8 O 4.222808 1.426535 0.000000 9 C 5.566329 2.300925 1.428320 0.000000 10 C 5.737636 2.426946 2.332856 1.522775 0.000000 11 C 4.952603 1.560307 2.401666 2.377589 1.535357 12 C 4.823907 2.550744 3.546232 3.700611 2.564366 13 O 4.144991 2.760491 4.058492 4.616083 3.798467 14 H 2.150317 2.756351 2.530189 3.930784 4.584140 15 H 3.396159 4.624776 5.751603 6.696590 6.105681 16 H 2.149327 5.367729 6.091744 7.332777 7.172674 17 H 6.793786 3.346624 3.291742 2.191498 1.087268 18 H 5.610095 2.939566 2.727279 2.151575 1.091071 19 H 6.009582 3.218719 2.040081 1.087224 2.206696 20 H 5.696528 2.158557 3.067162 2.869859 2.162964 21 H 1.081114 4.686047 4.870863 6.241847 6.567493 22 H 6.239888 2.727228 2.079273 1.096178 2.171743 23 H 4.485419 2.860945 3.566607 3.803349 2.715389 24 C 6.227497 3.923998 4.859476 4.694105 3.302647 25 C 6.741442 5.035197 5.876885 5.733035 4.287346 26 C 7.264730 4.494219 5.437915 5.060812 3.728150 27 C 8.086343 6.301418 7.139045 6.852968 5.355441 28 H 6.243738 5.099694 5.858632 5.871136 4.511525 29 C 8.541957 5.884426 6.788142 6.303792 4.922015 30 H 7.242082 4.120803 5.063981 4.651136 3.525981 31 C 8.907896 6.670338 7.544936 7.111649 5.634035 32 H 8.640469 7.182362 7.974754 7.716930 6.219526 33 H 9.360970 6.493529 7.378448 6.802804 5.517222 34 H 5.082382 4.350899 5.652993 6.151920 5.178019 35 Cl 6.042728 5.680576 6.988233 7.471357 6.437818 36 H 4.236554 1.096641 2.060105 2.828725 3.149466 37 O 10.205281 8.022420 8.879458 8.386087 6.903525 38 C 11.182032 8.715330 9.580834 8.993279 7.578570 39 H 12.111447 9.757208 10.614309 10.019126 8.584923 40 H 11.347941 8.593115 9.344076 8.615186 7.245742 41 H 11.028388 8.584622 9.559399 9.062933 7.708926 11 12 13 14 15 11 C 0.000000 12 C 1.516056 0.000000 13 O 2.419518 1.483001 0.000000 14 H 4.176352 4.687666 4.510371 0.000000 15 H 4.870436 3.888282 2.643243 4.947944 0.000000 16 H 6.174156 5.562154 4.538315 4.287341 2.476166 17 H 2.199316 3.110337 4.431849 5.643687 6.894599 18 H 2.172150 2.638756 3.956941 4.618122 6.003636 19 H 3.348422 4.521419 5.509910 4.243148 7.439922 20 H 1.087382 2.135485 2.779177 4.913328 5.352338 21 H 5.911114 5.852533 5.224491 2.478208 4.289882 22 H 2.786393 4.266084 5.085505 4.536926 7.293474 23 H 2.142007 1.091519 2.052976 4.444282 3.831658 24 C 2.574919 1.501944 2.427417 6.188218 4.680070 25 C 3.789536 2.496575 3.236044 6.971250 4.867344 26 C 3.049063 2.548548 3.290549 7.049286 5.680620 27 C 4.954601 3.781692 4.443181 8.342627 5.951969 28 H 4.073647 2.678634 3.301659 6.648681 4.460823 29 C 4.418313 3.825878 4.494030 8.418869 6.649278 30 H 2.767587 2.785994 3.420763 6.817805 5.958494 31 C 5.219317 4.312159 4.968452 8.998090 6.766287 32 H 5.893322 4.645176 5.240356 9.039050 6.398669 33 H 5.050533 4.685627 5.296087 9.133328 7.504235 34 H 3.861582 2.644516 1.596864 5.899539 2.378643 35 Cl 5.156848 3.890089 2.932374 7.104929 2.858192 36 H 2.165643 3.236571 3.163164 3.176894 4.984861 37 O 6.559957 5.664270 6.269963 10.348307 7.902796 38 C 7.235246 6.544173 7.119212 11.205480 8.900581 39 H 8.275761 7.524733 8.078184 12.204772 9.717126 40 H 7.072774 6.582627 7.322123 11.163382 9.334866 41 H 7.176737 6.513298 6.898783 11.107835 8.636631 16 17 18 19 20 16 H 0.000000 17 H 8.152960 0.000000 18 H 6.966996 1.767923 0.000000 19 H 7.864732 2.733130 2.435456 0.000000 20 H 6.835418 2.391829 3.030351 3.917000 0.000000 21 H 2.477862 7.644084 6.392645 6.554710 6.673656 22 H 8.012644 2.450948 3.053864 1.777843 2.868014 23 H 5.228975 3.408495 2.350400 4.419513 3.032723 24 C 6.690137 3.383879 3.358853 5.476264 2.739673 25 C 6.908150 4.359751 4.022708 6.371304 4.112441 26 C 7.783393 3.464590 4.088005 5.912787 2.697596 27 C 8.112366 5.202515 5.133665 7.472167 5.091927 28 H 6.306908 4.780047 4.027855 6.412346 4.626669 29 C 8.886318 4.477152 5.191501 7.088380 4.035251 30 H 7.946710 3.219513 4.156075 5.584688 2.066122 31 C 9.033344 5.263414 5.647330 7.801689 5.069515 32 H 8.497050 6.095252 5.862098 8.261209 6.116778 33 H 9.755592 4.939160 5.924194 7.604878 4.474519 34 H 4.791069 5.654426 5.246291 7.034186 4.033516 35 Cl 5.317530 6.834464 6.463352 8.347245 5.246969 36 H 5.742810 3.880045 3.870678 3.808762 2.232468 37 O 10.213865 6.444963 6.891574 9.038640 6.365349 38 C 11.261587 6.986814 7.728724 9.683794 6.845290 39 H 12.092293 7.985655 8.675742 10.676994 7.918160 40 H 11.627030 6.529344 7.452159 9.257437 6.635539 41 H 11.049961 7.170650 7.970087 9.844829 6.676134 21 22 23 24 25 21 H 0.000000 22 H 6.920551 0.000000 23 H 5.444484 4.593623 0.000000 24 C 7.266193 5.131369 2.118581 0.000000 25 C 7.738091 6.305260 2.571297 1.399506 0.000000 26 C 8.320688 5.221245 3.387507 1.391384 2.390402 27 C 9.086072 7.335273 3.942477 2.425877 1.381159 28 H 7.180116 6.591581 2.324309 2.148845 1.082217 29 C 9.602027 6.426168 4.530324 2.428999 2.773706 30 H 8.287985 4.607130 3.773328 2.151324 3.380407 31 C 9.947468 7.398763 4.755559 2.811521 2.407256 32 H 9.598462 8.270748 4.623944 3.409106 2.149102 33 H 10.425990 6.763193 5.475534 3.396409 3.852297 34 H 6.128645 6.594382 3.089404 2.785279 3.099801 35 Cl 7.034306 7.896774 4.260270 3.692133 3.647108 36 H 5.078294 2.840489 3.776581 4.461751 5.695745 37 O 11.240512 8.640294 6.064499 4.165400 3.610805 38 C 12.239406 9.085850 7.095390 5.060824 4.799693 39 H 13.162034 10.134629 8.013355 6.028388 5.612377 40 H 12.398564 8.636833 7.154287 5.142213 5.052461 41 H 12.101635 9.083375 7.187018 5.089631 5.010098 26 27 28 29 30 26 C 0.000000 27 C 2.771284 0.000000 28 H 3.373925 2.129042 0.000000 29 C 1.392194 2.411269 3.855890 0.000000 30 H 1.080464 3.851457 4.282175 2.125522 0.000000 31 C 2.410255 1.398205 3.383187 1.394773 3.376624 32 H 3.852394 1.081167 2.465889 3.385211 4.932461 33 H 2.138690 3.397059 4.934508 1.078801 2.428090 34 H 3.532451 4.002398 3.184634 4.358624 3.927149 35 Cl 4.271571 4.181611 3.723938 4.748685 4.780241 36 H 4.769265 6.883190 5.887441 6.142192 4.185831 37 O 3.682489 2.336670 4.464864 2.435871 4.554465 38 C 4.226029 3.651319 5.745647 2.835212 4.855484 39 H 5.278958 4.350224 6.478666 3.894621 5.938222 40 H 4.180024 4.034630 6.039153 2.841988 4.676559 41 H 4.132575 4.005247 5.995420 2.809331 4.630194 31 32 33 34 35 31 C 0.000000 32 H 2.141180 0.000000 33 H 2.157772 4.285653 0.000000 34 H 4.555636 4.650446 5.176642 0.000000 35 Cl 4.702829 4.626372 5.509999 1.336910 0.000000 36 H 7.082241 7.826083 6.610644 4.648607 5.924608 37 O 1.356548 2.530622 2.726022 5.696873 5.615284 38 C 2.393951 3.954379 2.543793 6.587440 6.495178 39 H 3.260456 4.414484 3.623392 7.443595 7.223665 40 H 2.732018 4.458560 2.348141 7.018516 7.112204 41 H 2.706019 4.439224 2.338222 6.281042 6.115233 36 37 38 39 40 36 H 0.000000 37 O 8.411931 0.000000 38 C 8.965172 1.425583 0.000000 39 H 10.030670 2.015006 1.085966 0.000000 40 H 8.829764 2.085022 1.091279 1.777706 0.000000 41 H 8.717076 2.084846 1.091297 1.777563 1.783308 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4210799 0.1607380 0.1238194 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1931.1835983682 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1931.0919134976 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54147 LenP2D= 110067. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.82D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002153 -0.001906 -0.000107 Rot= 1.000000 -0.000249 0.000026 0.000123 Ang= -0.03 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26089803. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 2937. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 2929 500. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 2937. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2946 1921. Error on total polarization charges = 0.01927 SCF Done: E(RB3LYP) = -1383.69709440 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.45107493D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.50074 -19.17947 -19.16770 -19.13770 -10.24929 Alpha occ. eigenvalues -- -10.24587 -10.24244 -10.23640 -10.22463 -10.22035 Alpha occ. eigenvalues -- -10.19089 -10.18998 -10.18839 -10.18775 -10.18624 Alpha occ. eigenvalues -- -10.18352 -10.18273 -10.18263 -10.18175 -10.17928 Alpha occ. eigenvalues -- -10.17861 -10.17766 -9.43447 -7.19408 -7.18823 Alpha occ. eigenvalues -- -7.18817 -1.08260 -1.07733 -1.05045 -0.87545 Alpha occ. eigenvalues -- -0.86647 -0.82618 -0.81539 -0.78878 -0.77889 Alpha occ. eigenvalues -- -0.76380 -0.75274 -0.73642 -0.71056 -0.67281 Alpha occ. eigenvalues -- -0.63882 -0.63145 -0.62171 -0.60304 -0.59693 Alpha occ. eigenvalues -- -0.56493 -0.55041 -0.54536 -0.52181 -0.51108 Alpha occ. eigenvalues -- -0.50213 -0.49030 -0.48317 -0.47830 -0.47681 Alpha occ. eigenvalues -- -0.46489 -0.45577 -0.45493 -0.44354 -0.44052 Alpha occ. eigenvalues -- -0.43535 -0.42404 -0.41969 -0.40011 -0.39691 Alpha occ. eigenvalues -- -0.39262 -0.38335 -0.38162 -0.37065 -0.36919 Alpha occ. eigenvalues -- -0.35884 -0.35074 -0.34531 -0.33854 -0.33691 Alpha occ. eigenvalues -- -0.32803 -0.31785 -0.31438 -0.31170 -0.27228 Alpha occ. eigenvalues -- -0.26945 -0.26310 -0.24974 -0.23699 Alpha virt. eigenvalues -- -0.02877 -0.02629 -0.02153 -0.01131 0.03565 Alpha virt. eigenvalues -- 0.04684 0.04878 0.05595 0.05834 0.06286 Alpha virt. eigenvalues -- 0.07226 0.07785 0.08202 0.08832 0.09182 Alpha virt. eigenvalues -- 0.09869 0.10138 0.10617 0.10861 0.11419 Alpha virt. eigenvalues -- 0.11726 0.12019 0.12454 0.12550 0.13264 Alpha virt. eigenvalues -- 0.13586 0.14091 0.14708 0.15326 0.15668 Alpha virt. eigenvalues -- 0.16700 0.17165 0.17749 0.17845 0.18693 Alpha virt. eigenvalues -- 0.19126 0.19505 0.20000 0.20149 0.20523 Alpha virt. eigenvalues -- 0.20819 0.21269 0.21736 0.22162 0.22711 Alpha virt. eigenvalues -- 0.23074 0.23380 0.23688 0.24250 0.24645 Alpha virt. eigenvalues -- 0.25063 0.25411 0.26388 0.26637 0.26803 Alpha virt. eigenvalues -- 0.27801 0.28313 0.28965 0.29365 0.29509 Alpha virt. eigenvalues -- 0.30106 0.30905 0.31530 0.31637 0.31799 Alpha virt. eigenvalues -- 0.32442 0.32610 0.33505 0.33927 0.34293 Alpha virt. eigenvalues -- 0.34619 0.34910 0.35732 0.36046 0.36241 Alpha virt. eigenvalues -- 0.36378 0.36922 0.37222 0.37899 0.38471 Alpha virt. eigenvalues -- 0.38816 0.38947 0.39584 0.39805 0.39980 Alpha virt. eigenvalues -- 0.40122 0.40775 0.41231 0.41510 0.41805 Alpha virt. eigenvalues -- 0.42036 0.42515 0.42576 0.43113 0.43532 Alpha virt. eigenvalues -- 0.43713 0.43895 0.44254 0.44839 0.45241 Alpha virt. eigenvalues -- 0.45488 0.45823 0.46172 0.46533 0.46864 Alpha virt. eigenvalues -- 0.47114 0.47497 0.48450 0.48928 0.49039 Alpha virt. eigenvalues -- 0.49470 0.49983 0.50347 0.50791 0.51427 Alpha virt. eigenvalues -- 0.52205 0.52939 0.53269 0.53636 0.54158 Alpha virt. eigenvalues -- 0.55036 0.56098 0.57462 0.58187 0.59038 Alpha virt. eigenvalues -- 0.59608 0.60287 0.61138 0.61255 0.61625 Alpha virt. eigenvalues -- 0.62216 0.62679 0.63208 0.63377 0.64026 Alpha virt. eigenvalues -- 0.64600 0.64794 0.65427 0.66023 0.66830 Alpha virt. eigenvalues -- 0.66909 0.67120 0.67546 0.68476 0.69331 Alpha virt. eigenvalues -- 0.70249 0.70434 0.70913 0.71211 0.71974 Alpha virt. eigenvalues -- 0.72349 0.73168 0.73534 0.74078 0.74630 Alpha virt. eigenvalues -- 0.75099 0.76437 0.76640 0.77763 0.78470 Alpha virt. eigenvalues -- 0.79037 0.79371 0.79901 0.81237 0.81301 Alpha virt. eigenvalues -- 0.81821 0.82635 0.82798 0.83367 0.84171 Alpha virt. eigenvalues -- 0.84581 0.85525 0.86771 0.87014 0.87144 Alpha virt. eigenvalues -- 0.87630 0.87792 0.88028 0.89414 0.89649 Alpha virt. eigenvalues -- 0.90666 0.91224 0.92561 0.93145 0.93789 Alpha virt. eigenvalues -- 0.94519 0.94855 0.95488 0.95807 0.96751 Alpha virt. eigenvalues -- 0.97133 0.97492 0.97545 0.99242 0.99349 Alpha virt. eigenvalues -- 0.99620 1.00261 1.00584 1.01562 1.02060 Alpha virt. eigenvalues -- 1.02509 1.03502 1.04193 1.04545 1.05013 Alpha virt. eigenvalues -- 1.05787 1.06263 1.06936 1.07259 1.07624 Alpha virt. eigenvalues -- 1.07648 1.08284 1.08890 1.09953 1.10231 Alpha virt. eigenvalues -- 1.11509 1.12682 1.13254 1.13688 1.14299 Alpha virt. eigenvalues -- 1.15150 1.15543 1.16362 1.16745 1.17093 Alpha virt. eigenvalues -- 1.17369 1.18731 1.19184 1.19528 1.20037 Alpha virt. eigenvalues -- 1.20788 1.21536 1.22204 1.22694 1.23512 Alpha virt. eigenvalues -- 1.24165 1.24834 1.25681 1.25919 1.26928 Alpha virt. eigenvalues -- 1.27008 1.27954 1.28890 1.29240 1.30295 Alpha virt. eigenvalues -- 1.30733 1.31426 1.31791 1.32416 1.32874 Alpha virt. eigenvalues -- 1.33387 1.33854 1.34214 1.34464 1.35467 Alpha virt. eigenvalues -- 1.36086 1.36810 1.37480 1.37713 1.38196 Alpha virt. eigenvalues -- 1.38639 1.39490 1.40058 1.40568 1.40752 Alpha virt. eigenvalues -- 1.41339 1.41679 1.42414 1.42770 1.43320 Alpha virt. eigenvalues -- 1.43671 1.44018 1.44893 1.45999 1.46608 Alpha virt. eigenvalues -- 1.47143 1.47516 1.48702 1.49054 1.49277 Alpha virt. eigenvalues -- 1.50153 1.51124 1.51459 1.52271 1.52604 Alpha virt. eigenvalues -- 1.53227 1.53950 1.54300 1.55082 1.55370 Alpha virt. eigenvalues -- 1.56546 1.56904 1.57114 1.58387 1.59391 Alpha virt. eigenvalues -- 1.60457 1.60818 1.61552 1.62899 1.63410 Alpha virt. eigenvalues -- 1.63923 1.64437 1.65459 1.66331 1.66372 Alpha virt. eigenvalues -- 1.67544 1.67701 1.68523 1.69202 1.69717 Alpha virt. eigenvalues -- 1.69933 1.71136 1.72822 1.74008 1.74645 Alpha virt. eigenvalues -- 1.75288 1.75385 1.75670 1.78149 1.78285 Alpha virt. eigenvalues -- 1.79249 1.79985 1.80010 1.81206 1.82599 Alpha virt. eigenvalues -- 1.83289 1.84582 1.85362 1.86403 1.87306 Alpha virt. eigenvalues -- 1.88442 1.88573 1.89627 1.90910 1.91700 Alpha virt. eigenvalues -- 1.93136 1.94278 1.94843 1.95457 1.97024 Alpha virt. eigenvalues -- 1.97877 1.98809 1.99479 1.99987 2.01235 Alpha virt. eigenvalues -- 2.01874 2.02443 2.02902 2.04168 2.05607 Alpha virt. eigenvalues -- 2.06727 2.07407 2.08243 2.08412 2.08715 Alpha virt. eigenvalues -- 2.09749 2.10755 2.11058 2.12348 2.13067 Alpha virt. eigenvalues -- 2.13888 2.14368 2.15534 2.16079 2.16637 Alpha virt. eigenvalues -- 2.16885 2.18430 2.18987 2.20106 2.20808 Alpha virt. eigenvalues -- 2.22821 2.23506 2.24004 2.24478 2.24674 Alpha virt. eigenvalues -- 2.26606 2.27115 2.27726 2.28872 2.29489 Alpha virt. eigenvalues -- 2.30698 2.32136 2.33699 2.34838 2.35565 Alpha virt. eigenvalues -- 2.36266 2.38301 2.38433 2.39497 2.40140 Alpha virt. eigenvalues -- 2.41305 2.41998 2.42563 2.44410 2.45750 Alpha virt. eigenvalues -- 2.46385 2.47235 2.49074 2.50007 2.50706 Alpha virt. eigenvalues -- 2.53077 2.55613 2.56000 2.56338 2.57450 Alpha virt. eigenvalues -- 2.58083 2.58355 2.60316 2.61733 2.63185 Alpha virt. eigenvalues -- 2.63915 2.64844 2.65405 2.65805 2.66710 Alpha virt. eigenvalues -- 2.67967 2.68882 2.69611 2.70140 2.70790 Alpha virt. eigenvalues -- 2.71388 2.71829 2.72299 2.72712 2.74116 Alpha virt. eigenvalues -- 2.75564 2.76006 2.76304 2.76449 2.77222 Alpha virt. eigenvalues -- 2.78160 2.78314 2.78947 2.79263 2.79573 Alpha virt. eigenvalues -- 2.79985 2.80443 2.80957 2.82323 2.82725 Alpha virt. eigenvalues -- 2.83215 2.83922 2.85186 2.85942 2.86540 Alpha virt. eigenvalues -- 2.86805 2.87276 2.87790 2.88469 2.89216 Alpha virt. eigenvalues -- 2.89399 2.89987 2.91368 2.91649 2.93153 Alpha virt. eigenvalues -- 2.93430 2.94465 2.94731 2.95651 2.96185 Alpha virt. eigenvalues -- 2.96263 2.98194 2.98810 2.99490 3.00240 Alpha virt. eigenvalues -- 3.00584 3.01621 3.02051 3.02268 3.02597 Alpha virt. eigenvalues -- 3.03522 3.03632 3.04283 3.04773 3.05037 Alpha virt. eigenvalues -- 3.05432 3.05524 3.06373 3.07151 3.07628 Alpha virt. eigenvalues -- 3.08059 3.08762 3.09408 3.09685 3.11039 Alpha virt. eigenvalues -- 3.11484 3.12194 3.12695 3.13762 3.14038 Alpha virt. eigenvalues -- 3.14319 3.14927 3.16279 3.16506 3.17060 Alpha virt. eigenvalues -- 3.17165 3.17837 3.18580 3.19016 3.19406 Alpha virt. eigenvalues -- 3.20408 3.20549 3.21618 3.22199 3.22870 Alpha virt. eigenvalues -- 3.23433 3.24073 3.24457 3.25459 3.25565 Alpha virt. eigenvalues -- 3.26427 3.26801 3.27246 3.28209 3.29322 Alpha virt. eigenvalues -- 3.29781 3.29942 3.30253 3.30779 3.31153 Alpha virt. eigenvalues -- 3.31285 3.31757 3.32269 3.32392 3.34268 Alpha virt. eigenvalues -- 3.34451 3.34836 3.35132 3.35514 3.37111 Alpha virt. eigenvalues -- 3.37318 3.37715 3.38753 3.39431 3.39874 Alpha virt. eigenvalues -- 3.40441 3.41153 3.41268 3.42253 3.43005 Alpha virt. eigenvalues -- 3.43072 3.44309 3.45051 3.45263 3.46581 Alpha virt. eigenvalues -- 3.47228 3.47540 3.48247 3.48439 3.48883 Alpha virt. eigenvalues -- 3.49514 3.50507 3.50815 3.51926 3.52442 Alpha virt. eigenvalues -- 3.53084 3.53249 3.54478 3.55321 3.55752 Alpha virt. eigenvalues -- 3.55992 3.57171 3.57789 3.58125 3.58942 Alpha virt. eigenvalues -- 3.59446 3.59931 3.60538 3.61485 3.62063 Alpha virt. eigenvalues -- 3.62803 3.63274 3.64440 3.65893 3.66184 Alpha virt. eigenvalues -- 3.66945 3.67818 3.68289 3.68634 3.69522 Alpha virt. eigenvalues -- 3.70376 3.71046 3.72462 3.72832 3.73387 Alpha virt. eigenvalues -- 3.74630 3.74953 3.76199 3.76462 3.77470 Alpha virt. eigenvalues -- 3.77855 3.78208 3.78810 3.79249 3.80023 Alpha virt. eigenvalues -- 3.80578 3.80952 3.81327 3.82120 3.82900 Alpha virt. eigenvalues -- 3.83278 3.83847 3.84242 3.85122 3.85634 Alpha virt. eigenvalues -- 3.85998 3.87085 3.87206 3.87520 3.88569 Alpha virt. eigenvalues -- 3.89473 3.90118 3.90954 3.92090 3.92423 Alpha virt. eigenvalues -- 3.93067 3.93437 3.93950 3.95439 3.95921 Alpha virt. eigenvalues -- 3.96631 3.97590 3.98094 3.98324 3.99393 Alpha virt. eigenvalues -- 4.00289 4.01118 4.01427 4.01512 4.04084 Alpha virt. eigenvalues -- 4.04298 4.05092 4.06169 4.06670 4.07151 Alpha virt. eigenvalues -- 4.08022 4.08553 4.08666 4.09905 4.10787 Alpha virt. eigenvalues -- 4.11236 4.11894 4.12478 4.13432 4.13611 Alpha virt. eigenvalues -- 4.14065 4.14932 4.15734 4.16304 4.17118 Alpha virt. eigenvalues -- 4.17609 4.18985 4.19792 4.20877 4.21286 Alpha virt. eigenvalues -- 4.21895 4.22638 4.22774 4.23541 4.24144 Alpha virt. eigenvalues -- 4.24701 4.25176 4.25421 4.25959 4.26419 Alpha virt. eigenvalues -- 4.26968 4.27348 4.28701 4.29537 4.30250 Alpha virt. eigenvalues -- 4.31397 4.32216 4.32812 4.33550 4.34130 Alpha virt. eigenvalues -- 4.34510 4.35864 4.36622 4.37797 4.38764 Alpha virt. eigenvalues -- 4.40012 4.40686 4.41303 4.42296 4.43023 Alpha virt. eigenvalues -- 4.44867 4.46113 4.47211 4.47673 4.48897 Alpha virt. eigenvalues -- 4.49560 4.50208 4.51634 4.52407 4.52941 Alpha virt. eigenvalues -- 4.54713 4.55641 4.56062 4.57156 4.57552 Alpha virt. eigenvalues -- 4.58394 4.59353 4.59889 4.60780 4.63002 Alpha virt. eigenvalues -- 4.63865 4.65274 4.65967 4.67191 4.67832 Alpha virt. eigenvalues -- 4.68520 4.70370 4.71460 4.71764 4.72303 Alpha virt. eigenvalues -- 4.73650 4.73862 4.74156 4.74557 4.74742 Alpha virt. eigenvalues -- 4.75429 4.75868 4.76612 4.76801 4.78554 Alpha virt. eigenvalues -- 4.79408 4.79828 4.80755 4.83278 4.84647 Alpha virt. eigenvalues -- 4.86235 4.87784 4.88756 4.90040 4.92130 Alpha virt. eigenvalues -- 4.92871 4.93929 4.94495 4.96907 4.97162 Alpha virt. eigenvalues -- 4.98064 4.98917 4.99849 5.00472 5.01259 Alpha virt. eigenvalues -- 5.01850 5.03429 5.04144 5.04462 5.05776 Alpha virt. eigenvalues -- 5.06769 5.09118 5.10111 5.11022 5.12975 Alpha virt. eigenvalues -- 5.14866 5.15648 5.16804 5.17901 5.18217 Alpha virt. eigenvalues -- 5.18999 5.20162 5.20988 5.23276 5.24006 Alpha virt. eigenvalues -- 5.25993 5.26333 5.27511 5.29066 5.30234 Alpha virt. eigenvalues -- 5.32069 5.33119 5.33941 5.34069 5.35401 Alpha virt. eigenvalues -- 5.36500 5.38106 5.38636 5.40926 5.41171 Alpha virt. eigenvalues -- 5.42281 5.42677 5.44976 5.47994 5.48854 Alpha virt. eigenvalues -- 5.49945 5.52867 5.53756 5.54385 5.55965 Alpha virt. eigenvalues -- 5.56736 5.57494 5.57714 5.58103 5.61959 Alpha virt. eigenvalues -- 5.63550 5.63941 5.66799 5.68289 5.70414 Alpha virt. eigenvalues -- 5.72269 5.73428 5.74513 5.77099 5.78206 Alpha virt. eigenvalues -- 5.80294 5.81533 5.84069 5.86518 5.87310 Alpha virt. eigenvalues -- 5.88763 5.90658 5.92934 5.97231 5.99688 Alpha virt. eigenvalues -- 6.04712 6.05663 6.08980 6.10717 6.13569 Alpha virt. eigenvalues -- 6.16140 6.26035 6.28450 6.34673 6.36373 Alpha virt. eigenvalues -- 6.37017 6.45165 6.49512 6.70156 6.75297 Alpha virt. eigenvalues -- 6.78637 6.81624 6.86147 6.87972 6.93190 Alpha virt. eigenvalues -- 6.93459 7.04934 7.07277 7.21067 7.30420 Alpha virt. eigenvalues -- 7.36131 7.39373 7.40910 7.49198 7.52636 Alpha virt. eigenvalues -- 8.05866 8.07190 8.11847 8.15941 8.48623 Alpha virt. eigenvalues -- 10.71734 10.75717 11.17441 22.60074 22.70738 Alpha virt. eigenvalues -- 22.98969 23.03408 23.12180 23.15345 23.20082 Alpha virt. eigenvalues -- 23.20679 23.22097 23.22825 23.26955 23.28852 Alpha virt. eigenvalues -- 23.30727 23.41397 23.50223 23.57780 24.01411 Alpha virt. eigenvalues -- 24.03845 26.09726 44.33449 44.43359 44.53377 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.363443 0.195333 -0.035476 -0.115828 0.037416 0.413322 2 C 0.195333 5.566726 0.398439 0.023733 -0.099520 0.001016 3 C -0.035476 0.398439 5.065569 0.372781 0.005592 -0.062053 4 C -0.115828 0.023733 0.372781 5.179044 0.379716 0.000774 5 C 0.037416 -0.099520 0.005592 0.379716 5.018287 0.436603 6 C 0.413322 0.001016 -0.062053 0.000774 0.436603 4.989865 7 C -0.107390 0.194675 -0.078132 0.003788 -0.007762 0.009232 8 O 0.031939 -0.106619 -0.005699 -0.000400 0.000317 0.000078 9 C -0.001961 0.001875 0.000288 -0.000142 0.000025 -0.000070 10 C -0.000032 0.007574 0.004217 0.000909 -0.000158 0.000157 11 C 0.068041 0.089111 -0.083943 -0.008487 0.003703 -0.004410 12 C -0.029370 -0.057752 -0.021910 0.004367 -0.001835 0.003172 13 O 0.005393 -0.087373 0.291022 -0.055153 0.009811 -0.001055 14 H 0.438271 -0.051542 0.003832 -0.001632 0.009376 -0.031880 15 H -0.001970 0.007471 -0.048367 0.421475 -0.026470 0.008175 16 H 0.004221 0.000907 0.003012 -0.024198 0.412878 -0.027703 17 H -0.000248 -0.000799 -0.000134 0.000015 -0.000003 0.000007 18 H 0.000432 -0.001942 0.000702 -0.000081 0.000007 -0.000014 19 H -0.000583 0.001641 0.000001 0.000010 -0.000004 -0.000002 20 H -0.001844 -0.003600 0.005945 0.000342 -0.000054 0.000092 21 H -0.038073 0.010454 -0.000501 0.007289 -0.034135 0.424440 22 H 0.000010 -0.002746 0.000122 -0.000008 -0.000002 0.000015 23 H -0.006206 -0.014178 0.016437 0.010496 -0.002317 0.001017 24 C 0.000043 0.003021 0.007808 -0.002143 0.000051 -0.000008 25 C -0.000108 0.000788 -0.005131 0.000394 0.000025 0.000032 26 C -0.000266 -0.004830 0.009073 0.000626 -0.000087 0.000020 27 C -0.000003 -0.000081 -0.000030 0.000047 0.000004 -0.000000 28 H -0.000046 -0.000048 -0.000303 0.000475 -0.000022 0.000012 29 C -0.000000 -0.000026 -0.000014 -0.000003 0.000000 0.000000 30 H -0.000024 -0.000135 0.000188 0.000031 -0.000002 0.000001 31 C -0.000000 -0.000015 0.000098 0.000001 -0.000000 0.000000 32 H -0.000000 0.000000 -0.000001 -0.000001 -0.000000 0.000000 33 H 0.000000 0.000001 -0.000006 0.000000 0.000000 -0.000000 34 H -0.000211 0.000673 0.000600 -0.000068 0.000011 0.000034 35 Cl -0.000142 0.002622 0.007546 -0.018198 -0.001766 0.000123 36 H -0.007143 -0.059637 0.005525 0.000001 -0.000118 0.000631 37 O -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 40 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 41 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 7 8 9 10 11 12 1 C -0.107390 0.031939 -0.001961 -0.000032 0.068041 -0.029370 2 C 0.194675 -0.106619 0.001875 0.007574 0.089111 -0.057752 3 C -0.078132 -0.005699 0.000288 0.004217 -0.083943 -0.021910 4 C 0.003788 -0.000400 -0.000142 0.000909 -0.008487 0.004367 5 C -0.007762 0.000317 0.000025 -0.000158 0.003703 -0.001835 6 C 0.009232 0.000078 -0.000070 0.000157 -0.004410 0.003172 7 C 4.980719 0.325863 -0.036818 -0.063589 0.085327 0.065303 8 O 0.325863 8.049340 0.291940 -0.061446 -0.086410 0.015414 9 C -0.036818 0.291940 4.714439 0.294259 -0.078105 0.010174 10 C -0.063589 -0.061446 0.294259 5.006042 0.304755 -0.005240 11 C 0.085327 -0.086410 -0.078105 0.304755 5.489253 0.088395 12 C 0.065303 0.015414 0.010174 -0.005240 0.088395 5.021020 13 O 0.015776 0.000030 0.000037 0.002502 -0.022094 0.215130 14 H -0.010402 0.017207 -0.000152 0.000170 0.004047 -0.001117 15 H -0.000558 0.000008 -0.000002 0.000016 0.000071 -0.000944 16 H 0.000194 0.000001 0.000000 0.000000 -0.000010 0.000008 17 H 0.013094 0.005409 -0.022349 0.410367 -0.037258 -0.001355 18 H 0.005312 0.005313 -0.029137 0.411772 -0.051049 -0.000732 19 H 0.001645 -0.035190 0.398542 -0.013468 0.013570 -0.000415 20 H -0.019248 0.003021 0.002616 -0.031518 0.402351 -0.016977 21 H -0.000313 -0.000106 -0.000002 -0.000003 -0.000059 0.000058 22 H 0.010453 -0.045784 0.436030 -0.071280 -0.028877 0.002167 23 H 0.006760 0.001457 0.000571 0.000500 -0.092054 0.459252 24 C 0.004353 0.000173 -0.000121 0.006380 -0.017260 0.247185 25 C -0.000745 0.000074 0.000051 0.000452 0.012801 -0.074211 26 C -0.000015 -0.000022 0.000033 -0.001558 -0.033861 -0.113880 27 C 0.000123 0.000001 -0.000002 0.000264 -0.001592 0.005185 28 H -0.000163 0.000002 0.000002 -0.000003 0.000534 -0.005184 29 C -0.000037 0.000001 -0.000014 0.000217 0.000603 0.013787 30 H -0.000119 0.000037 0.000040 -0.000727 -0.000555 -0.002247 31 C -0.000018 0.000000 0.000001 -0.000008 -0.000185 -0.008693 32 H 0.000000 0.000000 0.000000 -0.000003 0.000014 -0.000170 33 H -0.000002 0.000000 0.000000 -0.000009 0.000077 -0.000262 34 H 0.000286 -0.000000 0.000004 -0.000042 -0.000372 -0.002892 35 Cl 0.000462 0.000000 0.000001 -0.000003 -0.000930 0.004525 36 H 0.456442 -0.044294 0.000893 0.007586 -0.099931 0.013377 37 O 0.000000 0.000000 0.000000 0.000001 -0.000002 0.000014 38 C -0.000000 0.000000 0.000000 -0.000000 0.000001 0.000007 39 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 40 H -0.000000 0.000000 -0.000000 -0.000001 0.000003 -0.000007 41 H 0.000000 -0.000000 -0.000000 0.000000 -0.000002 0.000010 13 14 15 16 17 18 1 C 0.005393 0.438271 -0.001970 0.004221 -0.000248 0.000432 2 C -0.087373 -0.051542 0.007471 0.000907 -0.000799 -0.001942 3 C 0.291022 0.003832 -0.048367 0.003012 -0.000134 0.000702 4 C -0.055153 -0.001632 0.421475 -0.024198 0.000015 -0.000081 5 C 0.009811 0.009376 -0.026470 0.412878 -0.000003 0.000007 6 C -0.001055 -0.031880 0.008175 -0.027703 0.000007 -0.000014 7 C 0.015776 -0.010402 -0.000558 0.000194 0.013094 0.005312 8 O 0.000030 0.017207 0.000008 0.000001 0.005409 0.005313 9 C 0.000037 -0.000152 -0.000002 0.000000 -0.022349 -0.029137 10 C 0.002502 0.000170 0.000016 0.000000 0.410367 0.411772 11 C -0.022094 0.004047 0.000071 -0.000010 -0.037258 -0.051049 12 C 0.215130 -0.001117 -0.000944 0.000008 -0.001355 -0.000732 13 O 8.056194 -0.000220 -0.002336 -0.000199 -0.000143 0.000367 14 H -0.000220 0.483044 0.000049 -0.000320 -0.000021 0.000019 15 H -0.002336 0.000049 0.502025 -0.003783 0.000000 -0.000000 16 H -0.000199 -0.000320 -0.003783 0.486348 -0.000000 0.000000 17 H -0.000143 -0.000021 0.000000 -0.000000 0.571590 -0.022448 18 H 0.000367 0.000019 -0.000000 0.000000 -0.022448 0.597530 19 H 0.000014 -0.000139 0.000000 -0.000000 0.001730 -0.012451 20 H 0.002197 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0.000821 0.000070 -0.000001 -0.000095 0.000591 37 O -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 38 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 -0.000000 -0.000000 0.000001 -0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 19 20 21 22 23 24 1 C -0.000583 -0.001844 -0.038073 0.000010 -0.006206 0.000043 2 C 0.001641 -0.003600 0.010454 -0.002746 -0.014178 0.003021 3 C 0.000001 0.005945 -0.000501 0.000122 0.016437 0.007808 4 C 0.000010 0.000342 0.007289 -0.000008 0.010496 -0.002143 5 C -0.000004 -0.000054 -0.034135 -0.000002 -0.002317 0.000051 6 C -0.000002 0.000092 0.424440 0.000015 0.001017 -0.000008 7 C 0.001645 -0.019248 -0.000313 0.010453 0.006760 0.004353 8 O -0.035190 0.003021 -0.000106 -0.045784 0.001457 0.000173 9 C 0.398542 0.002616 -0.000002 0.436030 0.000571 -0.000121 10 C -0.013468 -0.031518 -0.000003 -0.071280 0.000500 0.006380 11 C 0.013570 0.402351 -0.000059 -0.028877 -0.092054 -0.017260 12 C -0.000415 -0.016977 0.000058 0.002167 0.459252 0.247185 13 O 0.000014 0.002197 0.000015 -0.000002 -0.049470 -0.118024 14 H -0.000139 -0.000074 -0.003947 -0.000037 -0.000086 0.000002 15 H 0.000000 -0.000008 -0.000226 0.000000 0.000213 -0.000634 16 H -0.000000 0.000000 -0.003276 -0.000000 0.000010 0.000002 17 H 0.001730 -0.008064 0.000000 -0.002884 -0.000180 0.003580 18 H -0.012451 0.006240 -0.000000 0.009370 0.004110 -0.003754 19 H 0.594468 -0.000528 0.000001 -0.044902 -0.000104 0.000039 20 H -0.000528 0.586098 0.000000 0.004137 0.006449 -0.020960 21 H 0.000001 0.000000 0.489797 0.000000 -0.000001 -0.000001 22 H -0.044902 0.004137 0.000000 0.646421 0.000146 -0.000084 23 H -0.000104 0.006449 -0.000001 0.000146 0.579799 -0.034941 24 C 0.000039 -0.020960 -0.000001 -0.000084 -0.034941 5.516123 25 C -0.000009 -0.000360 0.000000 0.000021 -0.018922 0.328429 26 C 0.000029 0.008574 0.000000 -0.000161 0.021364 0.226047 27 C 0.000001 -0.000106 0.000000 -0.000002 -0.000513 0.021485 28 H -0.000000 0.000048 0.000000 0.000000 0.004095 -0.053025 29 C 0.000001 0.000925 0.000000 -0.000005 -0.000659 0.104994 30 H -0.000001 0.003886 0.000000 0.000027 0.000139 -0.024718 31 C -0.000000 0.000187 0.000000 0.000000 0.000405 -0.165439 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000053 0.016614 33 H 0.000000 -0.000018 -0.000000 -0.000000 0.000003 0.009800 34 H -0.000000 0.000052 -0.000000 -0.000000 0.000661 0.002497 35 Cl 0.000000 0.000057 0.000001 0.000000 -0.000121 0.002154 36 H -0.001699 -0.007628 0.000009 0.009939 0.000412 0.000045 37 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.003078 38 C -0.000000 0.000001 0.000000 0.000000 0.000000 0.001106 39 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000098 40 H 0.000000 0.000001 0.000000 -0.000000 0.000000 0.000361 41 H -0.000000 -0.000001 -0.000000 -0.000000 -0.000000 0.000315 25 26 27 28 29 30 1 C -0.000108 -0.000266 -0.000003 -0.000046 -0.000000 -0.000024 2 C 0.000788 -0.004830 -0.000081 -0.000048 -0.000026 -0.000135 3 C -0.005131 0.009073 -0.000030 -0.000303 -0.000014 0.000188 4 C 0.000394 0.000626 0.000047 0.000475 -0.000003 0.000031 5 C 0.000025 -0.000087 0.000004 -0.000022 0.000000 -0.000002 6 C 0.000032 0.000020 -0.000000 0.000012 0.000000 0.000001 7 C -0.000745 -0.000015 0.000123 -0.000163 -0.000037 -0.000119 8 O 0.000074 -0.000022 0.000001 0.000002 0.000001 0.000037 9 C 0.000051 0.000033 -0.000002 0.000002 -0.000014 0.000040 10 C 0.000452 -0.001558 0.000264 -0.000003 0.000217 -0.000727 11 C 0.012801 -0.033861 -0.001592 0.000534 0.000603 -0.000555 12 C -0.074211 -0.113880 0.005185 -0.005184 0.013787 -0.002247 13 O 0.018466 0.020281 -0.000084 0.000294 -0.000178 0.000804 14 H -0.000002 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 15 H 0.000280 -0.000025 -0.000027 0.000071 0.000004 0.000002 16 H -0.000002 0.000000 0.000000 -0.000000 -0.000000 -0.000000 17 H 0.000204 -0.000698 0.000053 -0.000001 0.000358 0.000336 18 H 0.000556 0.000683 -0.000169 0.000086 -0.000153 0.000030 19 H -0.000009 0.000029 0.000001 -0.000000 0.000001 -0.000001 20 H -0.000360 0.008574 -0.000106 0.000048 0.000925 0.003886 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000021 -0.000161 -0.000002 0.000000 -0.000005 0.000027 23 H -0.018922 0.021364 -0.000513 0.004095 -0.000659 0.000139 24 C 0.328429 0.226047 0.021485 -0.053025 0.104994 -0.024718 25 C 5.096721 0.046313 0.431460 0.442378 -0.147445 0.002961 26 C 0.046313 5.432668 -0.153926 0.013794 0.113574 0.411700 27 C 0.431460 -0.153926 5.082513 -0.040919 0.161077 0.001521 28 H 0.442378 0.013794 -0.040919 0.500034 -0.006517 -0.000320 29 C -0.147445 0.113574 0.161077 -0.006517 5.564981 -0.015790 30 H 0.002961 0.411700 0.001521 -0.000320 -0.015790 0.481943 31 C 0.059330 0.221534 0.283914 0.016449 0.043898 0.001047 32 H -0.041841 -0.009319 0.443520 -0.007599 0.025252 0.000059 33 H -0.000276 -0.039066 0.005343 0.000011 0.450037 -0.002196 34 H -0.001997 0.002814 0.000364 0.000122 -0.000359 0.000065 35 Cl -0.016207 0.004594 0.009882 -0.000195 0.000345 -0.000035 36 H 0.000031 0.000050 -0.000001 -0.000002 0.000013 0.000012 37 O 0.002143 0.018469 -0.055300 -0.000153 -0.102231 -0.000054 38 C -0.001007 -0.005924 0.001992 0.000028 -0.010942 -0.000109 39 H 0.000171 0.000600 -0.001376 0.000000 -0.001549 0.000002 40 H -0.000315 -0.002444 0.002798 -0.000001 0.007978 -0.000034 41 H -0.000488 -0.002958 0.003015 -0.000003 0.007830 -0.000007 31 32 33 34 35 36 1 C -0.000000 -0.000000 0.000000 -0.000211 -0.000142 -0.007143 2 C -0.000015 0.000000 0.000001 0.000673 0.002622 -0.059637 3 C 0.000098 -0.000001 -0.000006 0.000600 0.007546 0.005525 4 C 0.000001 -0.000001 0.000000 -0.000068 -0.018198 0.000001 5 C -0.000000 -0.000000 0.000000 0.000011 -0.001766 -0.000118 6 C 0.000000 0.000000 -0.000000 0.000034 0.000123 0.000631 7 C -0.000018 0.000000 -0.000002 0.000286 0.000462 0.456442 8 O 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.044294 9 C 0.000001 0.000000 0.000000 0.000004 0.000001 0.000893 10 C -0.000008 -0.000003 -0.000009 -0.000042 -0.000003 0.007586 11 C -0.000185 0.000014 0.000077 -0.000372 -0.000930 -0.099931 12 C -0.008693 -0.000170 -0.000262 -0.002892 0.004525 0.013377 13 O 0.000513 -0.000004 -0.000012 0.078859 -0.054262 0.000380 14 H 0.000000 -0.000000 0.000000 0.000005 -0.000001 0.000821 15 H 0.000002 -0.000000 0.000000 -0.002245 0.021387 0.000070 16 H -0.000000 0.000000 -0.000000 -0.000022 -0.000032 -0.000001 17 H -0.000072 0.000001 0.000016 0.000002 -0.000001 -0.000095 18 H 0.000031 -0.000003 -0.000000 -0.000004 0.000003 0.000591 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.001699 20 H 0.000187 0.000000 -0.000018 0.000052 0.000057 -0.007628 21 H 0.000000 0.000000 -0.000000 -0.000000 0.000001 0.000009 22 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.009939 23 H 0.000405 -0.000053 0.000003 0.000661 -0.000121 0.000412 24 C -0.165439 0.016614 0.009800 0.002497 0.002154 0.000045 25 C 0.059330 -0.041841 -0.000276 -0.001997 -0.016207 0.000031 26 C 0.221534 -0.009319 -0.039066 0.002814 0.004594 0.000050 27 C 0.283914 0.443520 0.005343 0.000364 0.009882 -0.000001 28 H 0.016449 -0.007599 0.000011 0.000122 -0.000195 -0.000002 29 C 0.043898 0.025252 0.450037 -0.000359 0.000345 0.000013 30 H 0.001047 0.000059 -0.002196 0.000065 -0.000035 0.000012 31 C 5.114841 -0.085170 -0.050612 0.000044 -0.001086 0.000000 32 H -0.085170 0.513748 0.000056 0.000018 -0.000089 0.000000 33 H -0.050612 0.000056 0.492313 -0.000001 -0.000003 0.000000 34 H 0.000044 0.000018 -0.000001 0.325113 0.338019 0.000037 35 Cl -0.001086 -0.000089 -0.000003 0.338019 17.051500 -0.000011 36 H 0.000000 0.000000 0.000000 0.000037 -0.000011 0.636100 37 O 0.389535 0.012196 -0.010711 0.000000 -0.000025 -0.000000 38 C -0.065799 -0.000475 0.003911 0.000000 -0.000020 0.000000 39 H 0.004184 -0.000269 -0.000727 -0.000000 -0.000000 0.000000 40 H -0.010420 0.000192 0.002948 0.000000 0.000000 0.000000 41 H -0.007951 0.000194 0.002054 -0.000001 0.000005 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 2 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 0.000000 4 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C 0.000001 -0.000000 0.000000 -0.000001 0.000000 11 C -0.000002 0.000001 -0.000000 0.000003 -0.000002 12 C 0.000014 0.000007 -0.000000 -0.000007 0.000010 13 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 0.000000 -0.000000 0.000001 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 0.000000 0.000001 -0.000001 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.003078 0.001106 -0.000098 0.000361 0.000315 25 C 0.002143 -0.001007 0.000171 -0.000315 -0.000488 26 C 0.018469 -0.005924 0.000600 -0.002444 -0.002958 27 C -0.055300 0.001992 -0.001376 0.002798 0.003015 28 H -0.000153 0.000028 0.000000 -0.000001 -0.000003 29 C -0.102231 -0.010942 -0.001549 0.007978 0.007830 30 H -0.000054 -0.000109 0.000002 -0.000034 -0.000007 31 C 0.389535 -0.065799 0.004184 -0.010420 -0.007951 32 H 0.012196 -0.000475 -0.000269 0.000192 0.000194 33 H -0.010711 0.003911 -0.000727 0.002948 0.002054 34 H 0.000000 0.000000 -0.000000 0.000000 -0.000001 35 Cl -0.000025 -0.000020 -0.000000 0.000000 0.000005 36 H -0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.915845 0.249890 -0.029271 -0.043811 -0.044650 38 C 0.249890 4.746145 0.405414 0.408765 0.408577 39 H -0.029271 0.405414 0.537325 -0.021853 -0.020862 40 H -0.043811 0.408765 -0.021853 0.580852 -0.042642 41 H -0.044650 0.408577 -0.020862 -0.042642 0.579982 Mulliken charges: 1 1 C -0.210939 2 C -0.015213 3 C 0.142900 4 C -0.179970 5 C -0.139567 6 C -0.161625 7 C 0.145504 8 O -0.361659 9 C 0.017055 10 C -0.209052 11 C 0.084790 12 C 0.176642 13 O -0.327476 14 H 0.144729 15 H 0.126278 16 H 0.151965 17 H 0.089992 18 H 0.078783 19 H 0.097802 20 H 0.077767 21 H 0.148578 22 H 0.077917 23 H 0.105509 24 C -0.058321 25 C -0.135016 26 C -0.183799 27 C -0.200431 28 H 0.136068 29 C -0.209953 30 H 0.142240 31 C 0.259456 32 H 0.133132 33 H 0.137330 34 H 0.257937 35 Cl -0.350102 36 H 0.087595 37 O -0.298805 38 C -0.141562 39 H 0.128309 40 H 0.117630 41 H 0.117584 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066210 2 C -0.015213 3 C 0.142900 4 C -0.053692 5 C 0.012399 6 C -0.013047 7 C 0.233099 8 O -0.361659 9 C 0.192774 10 C -0.040277 11 C 0.162557 12 C 0.282151 13 O -0.327476 24 C -0.058321 25 C 0.001052 26 C -0.041559 27 C -0.067299 29 C -0.072624 31 C 0.259456 35 Cl -0.092165 37 O -0.298805 38 C 0.221962 Electronic spatial extent (au): = 8562.6700 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5688 Y= 5.5782 Z= -0.2393 Tot= 5.7995 Quadrupole moment (field-independent basis, Debye-Ang): XX= -122.4812 YY= -142.8125 ZZ= -134.8756 XY= -11.2378 XZ= 8.8074 YZ= -8.1505 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.9086 YY= -9.4227 ZZ= -1.4858 XY= -11.2378 XZ= 8.8074 YZ= -8.1505 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -154.3606 YYY= 209.0952 ZZZ= 10.2812 XYY= 20.8441 XXY= 45.3748 XXZ= -31.9639 XZZ= -20.8412 YZZ= 59.8667 YYZ= 20.5282 XYZ= 2.7158 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6887.6449 YYYY= -3011.5061 ZZZZ= -517.8564 XXXY= -226.2216 XXXZ= 344.4038 YYYX= -57.0499 YYYZ= -55.1021 ZZZX= -27.5711 ZZZY= -29.0365 XXYY= -1814.6835 XXZZ= -1430.7304 YYZZ= -597.5562 XXYZ= -55.0203 YYXZ= 19.5859 ZZXY= 33.3944 N-N= 1.931091913498D+03 E-N=-7.108017357879D+03 KE= 1.378386180215D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 416.746 5.938 342.639 20.670 -35.798 290.908 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54147 LenP2D= 110067. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118699 0.000001747 -0.000211458 2 6 0.000024590 0.000129377 0.000137635 3 6 -0.000014163 0.000144983 0.000332463 4 6 -0.000029718 0.000139303 0.000296483 5 6 0.000013569 0.000044442 -0.000039543 6 6 0.000132887 -0.000030696 -0.000308983 7 6 0.000116599 0.000216794 0.000171511 8 8 -0.000071227 0.000246327 0.000387456 9 6 -0.000167354 0.000205785 0.000200980 10 6 -0.000168251 0.000084224 -0.000064363 11 6 0.000081275 0.000081611 -0.000087151 12 6 0.000081656 0.000136727 0.000096350 13 8 -0.000035464 -0.000057954 0.000595341 14 1 0.000245341 -0.000078353 -0.000417020 15 1 -0.000182618 0.000267057 0.000527029 16 1 -0.000015031 0.000008015 -0.000089676 17 1 -0.000215958 0.000003143 -0.000123323 18 1 -0.000267331 0.000027505 -0.000077282 19 1 -0.000395298 0.000233592 0.000285741 20 1 0.000185821 0.000025123 -0.000149720 21 1 0.000209575 -0.000101140 -0.000607012 22 1 -0.000035946 0.000239468 0.000201152 23 1 0.000027330 0.000544348 0.000120912 24 6 0.000134020 0.000077225 -0.000018666 25 6 0.000179149 0.000063282 -0.000008475 26 6 0.000180968 -0.000109764 -0.000127860 27 6 0.000191242 0.000026921 -0.000019748 28 1 0.000224005 0.000129231 -0.000010841 29 6 0.000181130 -0.000140511 -0.000133114 30 1 0.000213232 -0.000259004 -0.000201738 31 6 0.000194939 -0.000000119 -0.000037297 32 1 0.000202214 0.000046538 -0.000002488 33 1 0.000190233 -0.000260840 -0.000203296 34 1 -0.001450869 -0.001418240 -0.000087006 35 17 -0.001485180 -0.001360562 -0.000681260 36 1 0.000359548 0.000354653 0.000232217 37 8 0.000192480 0.000107407 0.000047772 38 6 0.000206964 0.000066085 0.000023369 39 1 0.000204016 0.000106126 0.000044405 40 1 0.000237111 0.000061081 -0.000048843 41 1 0.000205815 -0.000000934 0.000055349 ------------------------------------------------------------------- Cartesian Forces: Max 0.001485180 RMS 0.000327234 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 40 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 1.89739 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.322617 -0.406507 0.143369 2 6 0 2.998960 -0.232479 -0.249326 3 6 0 2.156111 -1.340739 -0.259338 4 6 0 2.623929 -2.613979 0.037484 5 6 0 3.956354 -2.772733 0.399125 6 6 0 4.799069 -1.668096 0.478786 7 6 0 2.447804 1.082013 -0.720111 8 8 0 3.127389 2.170421 -0.095539 9 6 0 2.184117 3.232560 0.055647 10 6 0 0.886194 2.534419 0.438101 11 6 0 0.925055 1.278146 -0.444034 12 6 0 0.300174 0.051747 0.192093 13 8 0 0.811964 -1.140232 -0.522660 14 1 0 4.972372 0.455460 0.190792 15 1 0 1.952264 -3.459038 0.006958 16 1 0 4.326820 -3.758589 0.644296 17 1 0 0.003979 3.145846 0.264856 18 1 0 0.914720 2.259190 1.493534 19 1 0 2.569825 3.910259 0.813375 20 1 0 0.435630 1.476691 -1.394546 21 1 0 5.823834 -1.789946 0.801038 22 1 0 2.073102 3.778617 -0.888401 23 1 0 0.672889 -0.053380 1.212783 24 6 0 -1.199586 -0.013404 0.223424 25 6 0 -1.820144 -0.676271 1.288102 26 6 0 -2.011373 0.527079 -0.768679 27 6 0 -3.193472 -0.806346 1.354005 28 1 0 -1.211807 -1.105647 2.073474 29 6 0 -3.397737 0.411049 -0.717618 30 1 0 -1.576560 1.055474 -1.604863 31 6 0 -3.996165 -0.267050 0.344193 32 1 0 -3.666275 -1.324520 2.176677 33 1 0 -3.994213 0.851464 -1.501215 34 1 0 -0.130186 -2.462434 -0.600117 35 17 0 -0.836753 -3.587341 -0.701282 36 1 0 2.605734 1.144107 -1.803527 37 8 0 -5.332897 -0.450440 0.484916 38 6 0 -6.202836 0.051606 -0.526546 39 1 0 -7.205837 -0.236687 -0.226320 40 1 0 -6.141893 1.139064 -0.594911 41 1 0 -5.973170 -0.389357 -1.497995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391604 0.000000 3 C 2.393473 1.392385 0.000000 4 C 2.787416 2.427849 1.388559 0.000000 5 C 2.408025 2.791054 2.392709 1.389728 0.000000 6 C 1.389647 2.414857 2.763552 2.412609 1.391667 7 C 2.544841 1.501100 2.483370 3.776947 4.288063 8 O 2.850650 2.411239 3.646705 4.812656 5.036531 9 C 4.221811 3.572601 4.584220 5.863087 6.270753 10 C 4.532650 3.548529 4.137143 5.448506 6.131334 11 C 3.837515 2.573127 2.899685 4.273953 5.129260 12 C 4.048755 2.749378 2.363749 3.539751 4.624738 13 O 3.647826 2.383628 1.384295 2.401855 3.660866 14 H 1.080471 2.135724 3.370501 3.867834 3.390711 15 H 3.867185 3.401755 2.144681 1.079902 2.154341 16 H 3.389306 3.872366 3.372615 2.139671 1.081326 17 H 5.593265 4.543939 5.003589 6.331779 7.118207 18 H 4.532400 3.686466 4.192028 5.365562 5.980762 19 H 4.706980 4.298346 5.375394 6.570436 6.837869 20 H 4.584789 3.286861 3.490940 4.855197 5.802616 21 H 2.144780 3.392474 3.844265 3.391377 2.148229 22 H 4.862111 4.165876 5.158529 6.482743 6.937185 23 H 3.819537 2.753262 2.454462 3.427033 4.340284 24 C 5.536755 4.230753 3.640820 4.627831 5.850511 25 C 6.254335 5.077835 4.318181 5.006850 6.209136 26 C 6.467059 5.094124 4.595225 5.657046 6.918547 27 C 7.623457 6.422321 5.613064 6.232408 7.476529 28 H 5.902877 4.887575 4.103675 4.597085 5.682650 29 C 7.811118 6.446019 5.841576 6.780961 8.091121 30 H 6.324080 4.942842 4.635203 5.814318 7.020276 31 C 8.322374 7.020344 6.274356 7.030490 8.338106 32 H 8.294546 7.176587 6.311466 6.767977 7.959993 33 H 8.570695 7.186559 6.646390 7.627364 8.941902 34 H 4.960550 3.858407 2.569335 2.831015 4.218362 35 Cl 6.119660 5.115864 3.768258 3.670085 4.984813 36 H 3.023656 2.113092 2.959923 4.184838 4.692280 37 O 9.661653 8.366987 7.578376 8.257855 9.575520 38 C 10.556696 9.210354 8.478326 9.237708 10.585032 39 H 11.535630 10.204824 9.426881 10.116591 11.463735 40 H 10.603765 9.249636 8.667116 9.556406 10.874965 41 H 10.425814 9.059962 8.277959 9.012033 10.386289 6 7 8 9 10 6 C 0.000000 7 C 3.811680 0.000000 8 O 4.225941 1.427080 0.000000 9 C 5.570768 2.301344 1.428552 0.000000 10 C 5.742245 2.426842 2.332428 1.522588 0.000000 11 C 4.953779 1.559952 2.401640 2.377951 1.535543 12 C 4.824947 2.550662 3.544665 3.699382 2.562732 13 O 4.144701 2.766466 4.062518 4.619368 3.798899 14 H 2.149991 2.756040 2.535161 3.937629 4.591305 15 H 3.396232 4.625509 5.751715 6.695790 6.102779 16 H 2.149551 5.368774 6.094190 7.335792 7.175121 17 H 6.797992 3.346916 3.291964 2.191869 1.087272 18 H 5.616178 2.938761 2.725608 2.150892 1.091102 19 H 6.016604 3.219541 2.040598 1.087290 2.206441 20 H 5.695495 2.158582 3.068265 2.871123 2.163421 21 H 1.081127 4.686109 4.874338 6.247296 6.573593 22 H 6.242337 2.727708 2.080010 1.096234 2.171724 23 H 4.491261 2.859287 3.561119 3.797391 2.709674 24 C 6.227927 3.923474 4.857318 4.691895 3.299692 25 C 6.741862 5.033872 5.873347 5.729923 4.284308 26 C 7.263408 4.493837 5.436963 5.059771 3.725806 27 C 8.086367 6.300147 7.135517 6.849595 5.351940 28 H 6.244199 5.097326 5.853705 5.867194 4.508451 29 C 8.540601 5.883923 6.786726 6.302060 4.918989 30 H 7.239342 4.120558 5.064415 4.651848 3.525073 31 C 8.907142 6.669141 7.541860 7.108193 5.629784 32 H 8.640772 7.180860 7.970662 7.713160 6.216030 33 H 9.358974 6.493293 7.377858 6.801852 5.514676 34 H 5.108088 4.384465 5.685924 6.182150 5.203793 35 Cl 6.069478 5.708900 7.016635 7.497309 6.460857 36 H 4.234166 1.096626 2.059774 2.827707 3.148759 37 O 10.204875 8.021210 8.875938 8.381781 6.898454 38 C 11.180787 8.713942 9.577487 8.988793 7.572929 39 H 12.110487 9.755797 10.610694 10.014310 8.579129 40 H 11.346261 8.590799 9.339843 8.609785 7.239347 41 H 11.026513 8.583871 9.557171 9.059438 7.703753 11 12 13 14 15 11 C 0.000000 12 C 1.516307 0.000000 13 O 2.422298 1.481086 0.000000 14 H 4.178587 4.689607 4.512676 0.000000 15 H 4.868210 3.884493 2.637734 4.947538 0.000000 16 H 6.174558 5.562106 4.535614 4.287261 2.476782 17 H 2.199820 3.109095 4.432098 5.650539 6.891068 18 H 2.171802 2.635188 3.953690 4.627647 5.998711 19 H 3.348786 4.519449 5.512035 4.253879 7.438967 20 H 1.087396 2.136875 2.783900 4.913068 5.350309 21 H 5.912818 5.854354 5.224284 2.477747 4.290161 22 H 2.787082 4.266180 5.091101 4.540242 7.293827 23 H 2.140466 1.091685 2.052402 4.448476 3.832665 24 C 2.574432 1.501501 2.423368 6.189827 4.674763 25 C 3.788953 2.495395 3.228330 6.973032 4.859649 26 C 3.048296 2.547994 3.288112 7.049710 5.674607 27 C 4.953818 3.780467 4.435861 8.344233 5.943897 28 H 4.072653 2.676798 3.291923 6.650234 4.451998 29 C 4.417379 3.825078 4.490664 8.419377 6.642672 30 H 2.766801 2.785435 3.420136 6.817104 5.952427 31 C 5.217982 4.310835 4.963061 8.998900 6.759166 32 H 5.892564 4.643857 5.232113 9.040923 6.389979 33 H 5.049643 4.684933 5.293747 9.133420 7.497707 34 H 3.889709 2.670939 1.625380 5.930913 2.387123 35 Cl 5.181034 3.915825 2.956098 7.133440 2.880397 36 H 2.165842 3.239036 3.174341 3.170571 4.989371 37 O 6.558424 5.662988 6.265009 10.349190 7.896435 38 C 7.233122 6.542598 7.115329 11.205488 8.894656 39 H 8.273665 7.523196 8.073991 12.204992 9.711271 40 H 7.069927 6.580416 7.318233 11.162954 9.328460 41 H 7.174741 6.511975 6.895878 11.107232 8.631358 16 17 18 19 20 16 H 0.000000 17 H 8.154885 0.000000 18 H 6.969741 1.767840 0.000000 19 H 7.869361 2.732905 2.434752 0.000000 20 H 6.834207 2.392910 3.030320 3.918158 0.000000 21 H 2.478139 7.649852 6.401128 6.563616 6.672649 22 H 8.014853 2.451871 3.053542 1.777668 2.869907 23 H 5.234784 3.403094 2.342068 4.412293 3.032420 24 C 6.689148 3.380998 3.353827 5.472809 2.740828 25 C 6.906544 4.356953 4.017290 6.366589 4.113437 26 C 7.780498 3.462337 4.084095 5.910684 2.698388 27 C 8.110131 5.199015 5.127789 7.466876 5.092854 28 H 6.305319 4.777492 4.022509 6.406864 4.627059 29 C 8.883100 4.473929 5.186724 7.085211 4.035904 30 H 7.942532 3.219256 4.153970 5.584817 2.066534 31 C 9.030669 5.258831 5.640892 7.796298 5.069975 32 H 8.494849 6.091798 5.856209 8.255329 6.117682 33 H 9.751687 4.936470 5.920121 7.602641 4.475019 34 H 4.805568 5.676177 5.269623 7.063939 4.058074 35 Cl 5.338764 6.853908 6.485892 8.373349 5.267256 36 H 5.743728 3.879987 3.869567 3.808026 2.233211 37 O 10.211728 6.439250 6.884194 9.031977 6.365698 38 C 11.258869 6.980344 7.720995 9.676993 6.844963 39 H 12.089828 7.978987 8.667799 10.669663 7.917855 40 H 11.623967 6.522125 7.443929 9.249694 6.634547 41 H 11.046762 7.164608 7.962856 9.839304 6.675743 21 22 23 24 25 21 H 0.000000 22 H 6.923227 0.000000 23 H 5.451370 4.589092 0.000000 24 C 7.267610 5.130893 2.118157 0.000000 25 C 7.740020 6.304011 2.570774 1.399295 0.000000 26 C 8.320041 5.222047 3.386500 1.391182 2.390599 27 C 9.087631 7.333967 3.941528 2.425397 1.381047 28 H 7.182451 6.589337 2.323819 2.148448 1.082242 29 C 9.601461 6.426489 4.529032 2.428495 2.773801 30 H 8.285566 4.609649 3.772095 2.151102 3.380461 31 C 9.947878 7.397480 4.753963 2.810654 2.406967 32 H 9.600582 8.269048 4.623119 3.408633 2.148951 33 H 10.424560 6.764324 5.474154 3.395926 3.852380 34 H 6.153521 6.624824 3.120108 2.796351 3.100275 35 Cl 7.060525 7.922096 4.293197 3.709414 3.660469 36 H 5.074307 2.839330 3.777300 4.464171 5.697399 37 O 11.241301 8.638272 6.062747 4.164570 3.610476 38 C 12.239060 9.083651 7.093087 5.059565 4.799035 39 H 13.162082 10.132114 8.011176 6.027203 5.611808 40 H 12.397838 8.633628 7.150590 5.140453 5.051603 41 H 12.100269 9.082186 7.185492 5.088392 5.009220 26 27 28 29 30 26 C 0.000000 27 C 2.771491 0.000000 28 H 3.373860 2.129369 0.000000 29 C 1.392147 2.411513 3.856015 0.000000 30 H 1.080494 3.851711 4.281781 2.125835 0.000000 31 C 2.410087 1.398169 3.383239 1.394767 3.376740 32 H 3.852562 1.081127 2.466368 3.385447 4.932679 33 H 2.138572 3.397322 4.934619 1.078783 2.428458 34 H 3.536165 3.993112 3.187297 4.352884 3.934106 35 Cl 4.279337 4.184765 3.741489 4.748265 4.787432 36 H 4.771721 6.885134 5.887797 6.144774 4.187948 37 O 3.682331 2.336477 4.464996 2.435795 4.554670 38 C 4.225289 3.650867 5.745408 2.834482 4.855199 39 H 5.278252 4.349829 6.478622 3.893913 5.937914 40 H 4.179224 4.034363 6.038605 2.841735 4.676458 41 H 4.131294 4.004311 5.994918 2.807578 4.629161 31 32 33 34 35 31 C 0.000000 32 H 2.141277 0.000000 33 H 2.157917 4.285946 0.000000 34 H 4.545022 4.637818 5.169584 0.000000 35 Cl 4.700982 4.627007 5.505673 1.332249 0.000000 36 H 7.084429 7.827787 6.613345 4.684079 5.954181 37 O 1.356572 2.530553 2.726122 5.682747 5.609146 38 C 2.393560 3.954147 2.543181 6.572891 6.485932 39 H 3.260123 4.414326 3.622700 7.426878 7.212330 40 H 2.731890 4.458658 2.348751 7.007956 7.105964 41 H 2.705026 4.438413 2.335790 6.264527 6.102838 36 37 38 39 40 36 H 0.000000 37 O 8.414358 0.000000 38 C 8.967450 1.425447 0.000000 39 H 10.033001 2.014808 1.085937 0.000000 40 H 8.830729 2.084952 1.091308 1.777787 0.000000 41 H 8.720233 2.084615 1.091288 1.777621 1.783283 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4195148 0.1607559 0.1237039 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1930.1678517746 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1930.0762777565 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54138 LenP2D= 110052. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.82D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002244 -0.001870 -0.000002 Rot= 1.000000 -0.000299 0.000033 0.000132 Ang= -0.04 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26213808. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2507 2298. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 2944. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1593 1181. Error on total polarization charges = 0.01927 SCF Done: E(RB3LYP) = -1383.69742361 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.47132480D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54138 LenP2D= 110052. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 39 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 42 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 120 vectors produced by pass 0 Test12= 7.35D-14 1.00D-09 XBig12= 1.19D-01 1.17D-01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 7.35D-14 1.00D-09 XBig12= 2.80D-02 4.31D-02. 120 vectors produced by pass 2 Test12= 7.35D-14 1.00D-09 XBig12= 3.65D-04 2.11D-03. 120 vectors produced by pass 3 Test12= 7.35D-14 1.00D-09 XBig12= 2.09D-06 1.25D-04. 120 vectors produced by pass 4 Test12= 7.35D-14 1.00D-09 XBig12= 5.97D-09 4.22D-06. 118 vectors produced by pass 5 Test12= 7.35D-14 1.00D-09 XBig12= 1.27D-11 2.44D-07. 45 vectors produced by pass 6 Test12= 7.35D-14 1.00D-09 XBig12= 2.06D-14 9.28D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 763 with 126 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.50274 -19.17819 -19.16760 -19.13757 -10.24858 Alpha occ. eigenvalues -- -10.24572 -10.24204 -10.23624 -10.22456 -10.22026 Alpha occ. eigenvalues -- -10.19059 -10.18981 -10.18817 -10.18745 -10.18604 Alpha occ. eigenvalues -- -10.18333 -10.18250 -10.18241 -10.18165 -10.17918 Alpha occ. eigenvalues -- -10.17839 -10.17751 -9.43640 -7.19610 -7.19012 Alpha occ. eigenvalues -- -7.19006 -1.08176 -1.07728 -1.05010 -0.87530 Alpha occ. eigenvalues -- -0.86619 -0.82604 -0.81708 -0.78856 -0.77873 Alpha occ. eigenvalues -- -0.76374 -0.75245 -0.73619 -0.71038 -0.67243 Alpha occ. eigenvalues -- -0.63859 -0.63122 -0.62138 -0.60285 -0.59674 Alpha occ. eigenvalues -- -0.56456 -0.55009 -0.54514 -0.52154 -0.51059 Alpha occ. eigenvalues -- -0.50116 -0.49014 -0.48298 -0.47796 -0.47674 Alpha occ. eigenvalues -- -0.46460 -0.45574 -0.45478 -0.44350 -0.44032 Alpha occ. eigenvalues -- -0.43527 -0.42400 -0.41955 -0.39991 -0.39733 Alpha occ. eigenvalues -- -0.39258 -0.38363 -0.38140 -0.37036 -0.36898 Alpha occ. eigenvalues -- -0.35845 -0.35045 -0.34529 -0.33836 -0.33687 Alpha occ. eigenvalues -- -0.32793 -0.31869 -0.31555 -0.31209 -0.27216 Alpha occ. eigenvalues -- -0.26944 -0.26289 -0.24918 -0.23683 Alpha virt. eigenvalues -- -0.02855 -0.02617 -0.02123 -0.01103 0.03575 Alpha virt. eigenvalues -- 0.04685 0.04880 0.05600 0.05827 0.06271 Alpha virt. eigenvalues -- 0.07234 0.07748 0.08116 0.08825 0.09185 Alpha virt. eigenvalues -- 0.09883 0.10130 0.10619 0.10874 0.11415 Alpha virt. eigenvalues -- 0.11724 0.11990 0.12459 0.12553 0.13240 Alpha virt. eigenvalues -- 0.13594 0.14115 0.14708 0.15327 0.15686 Alpha virt. eigenvalues -- 0.16734 0.17169 0.17777 0.17867 0.18697 Alpha virt. eigenvalues -- 0.19146 0.19507 0.20007 0.20170 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eigenvalues -- 2.63864 2.64795 2.65244 2.65841 2.66696 Alpha virt. eigenvalues -- 2.67804 2.68760 2.69526 2.69962 2.70846 Alpha virt. eigenvalues -- 2.71360 2.71906 2.72218 2.72737 2.74128 Alpha virt. eigenvalues -- 2.75399 2.75923 2.76236 2.76483 2.77119 Alpha virt. eigenvalues -- 2.78191 2.78305 2.78943 2.79136 2.79543 Alpha virt. eigenvalues -- 2.79964 2.80438 2.80941 2.82228 2.82658 Alpha virt. eigenvalues -- 2.83280 2.83919 2.85199 2.85925 2.86569 Alpha virt. eigenvalues -- 2.86790 2.87276 2.87525 2.88376 2.89199 Alpha virt. eigenvalues -- 2.89405 2.89910 2.91403 2.91684 2.93172 Alpha virt. eigenvalues -- 2.93354 2.94479 2.94791 2.95647 2.96064 Alpha virt. eigenvalues -- 2.96243 2.98194 2.98824 2.99478 3.00292 Alpha virt. eigenvalues -- 3.00612 3.01663 3.02050 3.02263 3.02627 Alpha virt. eigenvalues -- 3.03542 3.03710 3.04267 3.04794 3.05018 Alpha virt. eigenvalues -- 3.05461 3.05501 3.06408 3.07156 3.07652 Alpha virt. eigenvalues -- 3.08109 3.08766 3.09438 3.09720 3.11056 Alpha virt. eigenvalues -- 3.11622 3.12225 3.12696 3.13784 3.14082 Alpha virt. eigenvalues -- 3.14355 3.14940 3.16294 3.16506 3.17093 Alpha virt. eigenvalues -- 3.17203 3.17829 3.18610 3.19034 3.19432 Alpha virt. eigenvalues -- 3.20398 3.20561 3.21625 3.22220 3.22888 Alpha virt. eigenvalues -- 3.23503 3.24033 3.24526 3.25505 3.25589 Alpha virt. eigenvalues -- 3.26447 3.26870 3.27275 3.28281 3.29360 Alpha virt. eigenvalues -- 3.29795 3.29934 3.30270 3.30837 3.31166 Alpha virt. eigenvalues -- 3.31310 3.31785 3.32326 3.32410 3.34248 Alpha virt. eigenvalues -- 3.34524 3.34860 3.35090 3.35542 3.36994 Alpha virt. eigenvalues -- 3.37321 3.37660 3.38763 3.39364 3.39835 Alpha virt. eigenvalues -- 3.40396 3.40918 3.41253 3.42269 3.42970 Alpha virt. eigenvalues -- 3.43076 3.44299 3.45053 3.45296 3.46559 Alpha virt. eigenvalues -- 3.47202 3.47498 3.48244 3.48405 3.48909 Alpha virt. eigenvalues -- 3.49487 3.50515 3.50809 3.51947 3.52333 Alpha virt. eigenvalues -- 3.53021 3.53187 3.54531 3.55304 3.55748 Alpha virt. eigenvalues -- 3.55996 3.57167 3.57681 3.58101 3.58998 Alpha virt. eigenvalues -- 3.59451 3.59955 3.60501 3.61449 3.62082 Alpha virt. eigenvalues -- 3.62771 3.63323 3.64468 3.65871 3.66214 Alpha virt. eigenvalues -- 3.67005 3.67765 3.68354 3.68637 3.69493 Alpha virt. eigenvalues -- 3.70380 3.71097 3.72446 3.72845 3.73406 Alpha virt. eigenvalues -- 3.74620 3.74952 3.76236 3.76481 3.77436 Alpha virt. eigenvalues -- 3.77835 3.78201 3.78820 3.79281 3.80025 Alpha virt. eigenvalues -- 3.80623 3.80930 3.81388 3.82069 3.82873 Alpha virt. eigenvalues -- 3.83259 3.83700 3.84241 3.85046 3.85718 Alpha virt. eigenvalues -- 3.86032 3.87097 3.87301 3.87547 3.88564 Alpha virt. eigenvalues -- 3.89503 3.90098 3.90909 3.92070 3.92420 Alpha virt. eigenvalues -- 3.93038 3.93490 3.93864 3.95429 3.95975 Alpha virt. eigenvalues -- 3.96608 3.97391 3.98160 3.98286 3.99340 Alpha virt. eigenvalues -- 4.00223 4.01086 4.01419 4.01544 4.04132 Alpha virt. eigenvalues -- 4.04381 4.05216 4.06210 4.06680 4.07193 Alpha virt. eigenvalues -- 4.07972 4.08449 4.08679 4.09902 4.10749 Alpha virt. eigenvalues -- 4.11299 4.11883 4.12476 4.13442 4.13588 Alpha virt. eigenvalues -- 4.14020 4.14900 4.15691 4.16286 4.17106 Alpha virt. eigenvalues -- 4.17679 4.18980 4.19767 4.20793 4.21308 Alpha virt. eigenvalues -- 4.21733 4.22647 4.22857 4.23505 4.24074 Alpha virt. eigenvalues -- 4.24714 4.25136 4.25431 4.25959 4.26500 Alpha virt. eigenvalues -- 4.27004 4.27382 4.28735 4.29544 4.30278 Alpha virt. eigenvalues -- 4.31394 4.32273 4.32699 4.33544 4.34155 Alpha virt. eigenvalues -- 4.34418 4.35891 4.36597 4.37768 4.38684 Alpha virt. eigenvalues -- 4.40014 4.40747 4.41284 4.42323 4.43029 Alpha virt. eigenvalues -- 4.44712 4.46150 4.47207 4.47506 4.48878 Alpha virt. eigenvalues -- 4.49676 4.50280 4.51651 4.52360 4.52734 Alpha virt. eigenvalues -- 4.54685 4.55546 4.56133 4.57162 4.57610 Alpha virt. eigenvalues -- 4.58361 4.59299 4.59921 4.60720 4.62923 Alpha virt. eigenvalues -- 4.63818 4.65223 4.65852 4.67220 4.67808 Alpha virt. eigenvalues -- 4.68507 4.70374 4.71449 4.71706 4.72287 Alpha virt. eigenvalues -- 4.73550 4.73857 4.73952 4.74512 4.74815 Alpha virt. eigenvalues -- 4.75347 4.75770 4.76587 4.76732 4.78485 Alpha virt. eigenvalues -- 4.79463 4.79733 4.80751 4.83276 4.84618 Alpha virt. eigenvalues -- 4.86094 4.87457 4.88725 4.89992 4.92138 Alpha virt. eigenvalues -- 4.92857 4.93952 4.94389 4.96758 4.97117 Alpha virt. eigenvalues -- 4.98071 4.98820 4.99821 5.00215 5.01281 Alpha virt. eigenvalues -- 5.01883 5.03345 5.04145 5.04468 5.05776 Alpha virt. eigenvalues -- 5.06754 5.08961 5.10119 5.11003 5.12922 Alpha virt. eigenvalues -- 5.14878 5.15624 5.16755 5.17870 5.18209 Alpha virt. eigenvalues -- 5.18989 5.20164 5.20969 5.23277 5.23993 Alpha virt. eigenvalues -- 5.25956 5.26335 5.27492 5.28936 5.30221 Alpha virt. eigenvalues -- 5.32003 5.33097 5.33911 5.34101 5.35420 Alpha virt. eigenvalues -- 5.36470 5.38061 5.38608 5.40842 5.41159 Alpha virt. eigenvalues -- 5.42283 5.42688 5.44988 5.47983 5.48874 Alpha virt. eigenvalues -- 5.49820 5.52795 5.53795 5.54379 5.55958 Alpha virt. eigenvalues -- 5.56371 5.57514 5.57708 5.57958 5.61969 Alpha virt. eigenvalues -- 5.63478 5.63915 5.66792 5.68273 5.70382 Alpha virt. eigenvalues -- 5.72297 5.73421 5.74355 5.76797 5.78255 Alpha virt. eigenvalues -- 5.80255 5.81652 5.84106 5.86409 5.87343 Alpha virt. eigenvalues -- 5.88774 5.89814 5.92354 5.97225 5.99583 Alpha virt. eigenvalues -- 6.04834 6.05651 6.08984 6.10764 6.12900 Alpha virt. eigenvalues -- 6.15996 6.26067 6.28389 6.34724 6.36395 Alpha virt. eigenvalues -- 6.37001 6.44661 6.49541 6.70183 6.75311 Alpha virt. eigenvalues -- 6.78667 6.81577 6.85763 6.87985 6.93197 Alpha virt. eigenvalues -- 6.93463 7.04835 7.07016 7.19805 7.30438 Alpha virt. eigenvalues -- 7.36145 7.39286 7.40730 7.49206 7.51375 Alpha virt. eigenvalues -- 8.05594 8.06855 8.11606 8.15482 8.48123 Alpha virt. eigenvalues -- 10.71472 10.75398 11.16584 22.60027 22.70807 Alpha virt. eigenvalues -- 22.98949 23.03456 23.12113 23.15524 23.20068 Alpha virt. eigenvalues -- 23.20689 23.22134 23.22837 23.26879 23.28816 Alpha virt. eigenvalues -- 23.30772 23.41346 23.50201 23.57826 24.01387 Alpha virt. eigenvalues -- 24.03963 26.12550 44.33473 44.43275 44.53024 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.366401 0.195209 -0.036490 -0.115595 0.037775 0.413077 2 C 0.195209 5.560774 0.406127 0.023780 -0.099145 0.000447 3 C -0.036490 0.406127 5.056631 0.374755 0.003997 -0.060780 4 C -0.115595 0.023780 0.374755 5.176503 0.379351 -0.000073 5 C 0.037775 -0.099145 0.003997 0.379351 5.019951 0.436151 6 C 0.413077 0.000447 -0.060780 -0.000073 0.436151 4.990712 7 C -0.108543 0.192537 -0.078320 0.004198 -0.007981 0.009467 8 O 0.031555 -0.105992 -0.005799 -0.000366 0.000299 0.000113 9 C -0.001981 0.001742 0.000297 -0.000135 0.000023 -0.000067 10 C 0.000012 0.007744 0.003986 0.000889 -0.000158 0.000161 11 C 0.068455 0.089957 -0.082932 -0.008686 0.003817 -0.004522 12 C -0.029606 -0.058593 -0.021689 0.004834 -0.001900 0.003223 13 O 0.005411 -0.086860 0.288930 -0.053950 0.009952 -0.001018 14 H 0.438419 -0.051584 0.003765 -0.001625 0.009413 -0.031966 15 H -0.001933 0.007358 -0.048361 0.421626 -0.026301 0.008166 16 H 0.004207 0.000910 0.003038 -0.024071 0.412754 -0.027748 17 H -0.000250 -0.000818 -0.000125 0.000016 -0.000003 0.000007 18 H 0.000410 -0.001932 0.000706 -0.000077 0.000006 -0.000012 19 H -0.000568 0.001649 0.000001 0.000009 -0.000003 -0.000003 20 H -0.001865 -0.003670 0.005970 0.000345 -0.000056 0.000094 21 H -0.038063 0.010474 -0.000475 0.007242 -0.034159 0.424474 22 H -0.000008 -0.002789 0.000122 -0.000007 -0.000002 0.000015 23 H -0.006225 -0.013846 0.016266 0.010375 -0.002340 0.001017 24 C 0.000007 0.003195 0.007723 -0.002186 0.000040 -0.000002 25 C -0.000105 0.000752 -0.005270 0.000410 0.000034 0.000032 26 C -0.000266 -0.004752 0.009028 0.000596 -0.000090 0.000020 27 C -0.000004 -0.000080 -0.000023 0.000048 0.000004 -0.000000 28 H -0.000047 -0.000055 -0.000296 0.000474 -0.000021 0.000012 29 C -0.000001 -0.000027 -0.000007 -0.000003 0.000000 0.000000 30 H -0.000024 -0.000134 0.000184 0.000031 -0.000002 0.000001 31 C -0.000000 -0.000015 0.000093 0.000001 -0.000000 0.000000 32 H -0.000000 0.000000 -0.000001 -0.000001 -0.000000 0.000000 33 H 0.000000 0.000001 -0.000005 0.000000 0.000000 -0.000000 34 H -0.000198 0.000619 0.000518 0.000217 0.000030 0.000031 35 Cl -0.000125 0.002410 0.007052 -0.017213 -0.001556 0.000107 36 H -0.007492 -0.059613 0.005240 0.000024 -0.000134 0.000670 37 O -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 40 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 41 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 7 8 9 10 11 12 1 C -0.108543 0.031555 -0.001981 0.000012 0.068455 -0.029606 2 C 0.192537 -0.105992 0.001742 0.007744 0.089957 -0.058593 3 C -0.078320 -0.005799 0.000297 0.003986 -0.082932 -0.021689 4 C 0.004198 -0.000366 -0.000135 0.000889 -0.008686 0.004834 5 C -0.007981 0.000299 0.000023 -0.000158 0.003817 -0.001900 6 C 0.009467 0.000113 -0.000067 0.000161 -0.004522 0.003223 7 C 4.983899 0.326136 -0.036626 -0.063243 0.082391 0.066177 8 O 0.326136 8.049402 0.292081 -0.061584 -0.086134 0.015257 9 C -0.036626 0.292081 4.714391 0.294195 -0.078166 0.010235 10 C -0.063243 -0.061584 0.294195 5.006627 0.304454 -0.005134 11 C 0.082391 -0.086134 -0.078166 0.304454 5.491433 0.087931 12 C 0.066177 0.015257 0.010235 -0.005134 0.087931 5.016787 13 O 0.015661 0.000029 0.000017 0.002531 -0.022273 0.216312 14 H -0.010370 0.016997 -0.000145 0.000167 0.004081 -0.001127 15 H -0.000547 0.000008 -0.000002 0.000015 0.000065 -0.000901 16 H 0.000194 0.000001 0.000000 0.000000 -0.000010 0.000008 17 H 0.013080 0.005430 -0.022333 0.410248 -0.037252 -0.001373 18 H 0.005421 0.005282 -0.029258 0.411928 -0.051166 -0.000917 19 H 0.001474 -0.035084 0.398518 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0.411928 11 C -0.022273 0.004081 0.000065 -0.000010 -0.037252 -0.051166 12 C 0.216312 -0.001127 -0.000901 0.000008 -0.001373 -0.000917 13 O 8.064959 -0.000222 -0.002435 -0.000202 -0.000143 0.000369 14 H -0.000222 0.483455 0.000049 -0.000321 -0.000021 0.000016 15 H -0.002435 0.000049 0.502475 -0.003810 0.000000 -0.000000 16 H -0.000202 -0.000321 -0.003810 0.486508 -0.000000 0.000000 17 H -0.000143 -0.000021 0.000000 -0.000000 0.571755 -0.022479 18 H 0.000369 0.000016 -0.000000 0.000000 -0.022479 0.597858 19 H 0.000014 -0.000130 0.000000 -0.000000 0.001727 -0.012457 20 H 0.002271 -0.000074 -0.000007 0.000000 -0.008020 0.006245 21 H 0.000015 -0.003960 -0.000229 -0.003270 0.000000 -0.000000 22 H -0.000002 -0.000044 0.000000 -0.000000 -0.002863 0.009380 23 H -0.049586 -0.000087 0.000209 0.000010 -0.000173 0.004183 24 C -0.119962 0.000001 -0.000634 0.000003 0.003597 -0.003727 25 C 0.018725 -0.000002 0.000263 -0.000002 0.000212 0.000543 26 C 0.020666 -0.000000 -0.000027 0.000000 -0.000705 0.000691 27 C -0.000036 -0.000000 -0.000024 0.000000 0.000052 -0.000170 28 H 0.000340 -0.000000 0.000068 -0.000000 -0.000001 0.000086 29 C -0.000192 -0.000000 0.000004 -0.000000 0.000359 -0.000153 30 H 0.000798 -0.000000 0.000002 -0.000000 0.000337 0.000030 31 C 0.000515 0.000000 0.000002 -0.000000 -0.000072 0.000030 32 H -0.000004 -0.000000 -0.000000 0.000000 0.000001 -0.000003 33 H -0.000012 0.000000 0.000000 -0.000000 0.000016 -0.000000 34 H 0.073246 0.000004 -0.002239 -0.000020 0.000002 -0.000004 35 Cl -0.049887 -0.000001 0.020643 -0.000030 -0.000001 0.000003 36 H 0.000317 0.000773 0.000070 -0.000001 -0.000094 0.000591 37 O -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 38 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 -0.000000 -0.000000 0.000001 -0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 19 20 21 22 23 24 1 C -0.000568 -0.001865 -0.038063 -0.000008 -0.006225 0.000007 2 C 0.001649 -0.003670 0.010474 -0.002789 -0.013846 0.003195 3 C 0.000001 0.005970 -0.000475 0.000122 0.016266 0.007723 4 C 0.000009 0.000345 0.007242 -0.000007 0.010375 -0.002186 5 C -0.000003 -0.000056 -0.034159 -0.000002 -0.002340 0.000040 6 C -0.000003 0.000094 0.424474 0.000015 0.001017 -0.000002 7 C 0.001474 -0.019278 -0.000309 0.010817 0.007159 0.004514 8 O -0.035084 0.003035 -0.000104 -0.045835 0.001485 0.000203 9 C 0.398518 0.002630 -0.000002 0.435982 0.000588 -0.000124 10 C -0.013492 -0.031537 -0.000003 -0.071323 0.000423 0.006401 11 C 0.013662 0.402007 -0.000060 -0.029102 -0.093110 -0.017777 12 C -0.000413 -0.017088 0.000058 0.002132 0.460683 0.247520 13 O 0.000014 0.002271 0.000015 -0.000002 -0.049586 -0.119962 14 H -0.000130 -0.000074 -0.003960 -0.000044 -0.000087 0.000001 15 H 0.000000 -0.000007 -0.000229 0.000000 0.000209 -0.000634 16 H -0.000000 0.000000 -0.003270 -0.000000 0.000010 0.000003 17 H 0.001727 -0.008020 0.000000 -0.002863 -0.000173 0.003597 18 H -0.012457 0.006245 -0.000000 0.009380 0.004183 -0.003727 19 H 0.594489 -0.000527 0.000001 -0.044909 -0.000107 0.000039 20 H -0.000527 0.586558 0.000000 0.004125 0.006508 -0.020980 21 H 0.000001 0.000000 0.489931 0.000000 -0.000001 -0.000001 22 H -0.044909 0.004125 0.000000 0.646586 0.000149 -0.000077 23 H -0.000107 0.006508 -0.000001 0.000149 0.581261 -0.035427 24 C 0.000039 -0.020980 -0.000001 -0.000077 -0.035427 5.515491 25 C -0.000009 -0.000383 0.000000 0.000021 -0.019247 0.331209 26 C 0.000030 0.008647 0.000000 -0.000164 0.021401 0.226486 27 C 0.000001 -0.000107 0.000000 -0.000001 -0.000499 0.020034 28 H -0.000000 0.000048 0.000000 0.000000 0.004061 -0.053025 29 C 0.000002 0.000933 0.000000 -0.000005 -0.000646 0.104012 30 H -0.000001 0.003880 0.000000 0.000026 0.000136 -0.024678 31 C -0.000000 0.000188 0.000000 0.000000 0.000397 -0.164595 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000053 0.016600 33 H 0.000000 -0.000018 -0.000000 -0.000000 0.000003 0.009778 34 H -0.000000 0.000053 -0.000000 -0.000000 0.000659 0.002690 35 Cl 0.000000 0.000052 0.000001 0.000000 -0.000121 0.001866 36 H -0.001701 -0.007638 0.000009 0.009969 0.000418 0.000041 37 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.003083 38 C -0.000000 0.000001 0.000000 0.000000 0.000000 0.001114 39 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000098 40 H 0.000000 0.000001 0.000000 -0.000000 0.000000 0.000358 41 H -0.000000 -0.000001 -0.000000 -0.000000 -0.000000 0.000319 25 26 27 28 29 30 1 C -0.000105 -0.000266 -0.000004 -0.000047 -0.000001 -0.000024 2 C 0.000752 -0.004752 -0.000080 -0.000055 -0.000027 -0.000134 3 C -0.005270 0.009028 -0.000023 -0.000296 -0.000007 0.000184 4 C 0.000410 0.000596 0.000048 0.000474 -0.000003 0.000031 5 C 0.000034 -0.000090 0.000004 -0.000021 0.000000 -0.000002 6 C 0.000032 0.000020 -0.000000 0.000012 0.000000 0.000001 7 C -0.000761 0.000018 0.000122 -0.000162 -0.000037 -0.000114 8 O 0.000074 -0.000023 0.000001 0.000002 0.000001 0.000038 9 C 0.000056 0.000032 -0.000002 0.000002 -0.000015 0.000041 10 C 0.000385 -0.001512 0.000267 -0.000004 0.000225 -0.000729 11 C 0.013370 -0.034273 -0.001638 0.000538 0.000526 -0.000556 12 C -0.075406 -0.112566 0.005270 -0.005250 0.013849 -0.002195 13 O 0.018725 0.020666 -0.000036 0.000340 -0.000192 0.000798 14 H -0.000002 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 15 H 0.000263 -0.000027 -0.000024 0.000068 0.000004 0.000002 16 H -0.000002 0.000000 0.000000 -0.000000 -0.000000 -0.000000 17 H 0.000212 -0.000705 0.000052 -0.000001 0.000359 0.000337 18 H 0.000543 0.000691 -0.000170 0.000086 -0.000153 0.000030 19 H -0.000009 0.000030 0.000001 -0.000000 0.000002 -0.000001 20 H -0.000383 0.008647 -0.000107 0.000048 0.000933 0.003880 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000021 -0.000164 -0.000001 0.000000 -0.000005 0.000026 23 H -0.019247 0.021401 -0.000499 0.004061 -0.000646 0.000136 24 C 0.331209 0.226486 0.020034 -0.053025 0.104012 -0.024678 25 C 5.094769 0.045604 0.433826 0.442452 -0.147148 0.002933 26 C 0.045604 5.432216 -0.153541 0.013802 0.114016 0.411677 27 C 0.433826 -0.153541 5.080678 -0.040891 0.160817 0.001540 28 H 0.442452 0.013802 -0.040891 0.499988 -0.006522 -0.000320 29 C -0.147148 0.114016 0.160817 -0.006522 5.564819 -0.015731 30 H 0.002933 0.411677 0.001540 -0.000320 -0.015731 0.481900 31 C 0.058040 0.220905 0.285075 0.016451 0.044455 0.001013 32 H -0.041801 -0.009317 0.443491 -0.007589 0.025247 0.000059 33 H -0.000251 -0.039068 0.005309 0.000011 0.450062 -0.002186 34 H -0.002017 0.002722 0.000362 0.000118 -0.000362 0.000058 35 Cl -0.015022 0.004374 0.009409 -0.000243 0.000320 -0.000035 36 H 0.000030 0.000044 -0.000000 -0.000002 0.000013 0.000010 37 O 0.002152 0.018489 -0.055327 -0.000153 -0.102332 -0.000054 38 C -0.001018 -0.005942 0.002023 0.000028 -0.010964 -0.000109 39 H 0.000171 0.000600 -0.001378 0.000000 -0.001548 0.000002 40 H -0.000304 -0.002432 0.002759 -0.000001 0.007987 -0.000034 41 H -0.000502 -0.002982 0.003064 -0.000003 0.007849 -0.000007 31 32 33 34 35 36 1 C -0.000000 -0.000000 0.000000 -0.000198 -0.000125 -0.007492 2 C -0.000015 0.000000 0.000001 0.000619 0.002410 -0.059613 3 C 0.000093 -0.000001 -0.000005 0.000518 0.007052 0.005240 4 C 0.000001 -0.000001 0.000000 0.000217 -0.017213 0.000024 5 C -0.000000 -0.000000 0.000000 0.000030 -0.001556 -0.000134 6 C 0.000000 0.000000 -0.000000 0.000031 0.000107 0.000670 7 C -0.000018 0.000000 -0.000002 0.000277 0.000427 0.457731 8 O 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.044579 9 C 0.000001 0.000000 0.000000 0.000004 0.000001 0.000879 10 C -0.000009 -0.000003 -0.000009 -0.000042 -0.000003 0.007536 11 C -0.000166 0.000014 0.000077 -0.000335 -0.000881 -0.100309 12 C -0.008750 -0.000165 -0.000262 -0.002751 0.004099 0.013432 13 O 0.000515 -0.000004 -0.000012 0.073246 -0.049887 0.000317 14 H 0.000000 -0.000000 0.000000 0.000004 -0.000001 0.000773 15 H 0.000002 -0.000000 0.000000 -0.002239 0.020643 0.000070 16 H -0.000000 0.000000 -0.000000 -0.000020 -0.000030 -0.000001 17 H -0.000072 0.000001 0.000016 0.000002 -0.000001 -0.000094 18 H 0.000030 -0.000003 -0.000000 -0.000004 0.000003 0.000591 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.001701 20 H 0.000188 0.000000 -0.000018 0.000053 0.000052 -0.007638 21 H 0.000000 0.000000 -0.000000 -0.000000 0.000001 0.000009 22 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.009969 23 H 0.000397 -0.000053 0.000003 0.000659 -0.000121 0.000418 24 C -0.164595 0.016600 0.009778 0.002690 0.001866 0.000041 25 C 0.058040 -0.041801 -0.000251 -0.002017 -0.015022 0.000030 26 C 0.220905 -0.009317 -0.039068 0.002722 0.004374 0.000044 27 C 0.285075 0.443491 0.005309 0.000362 0.009409 -0.000000 28 H 0.016451 -0.007589 0.000011 0.000118 -0.000243 -0.000002 29 C 0.044455 0.025247 0.450062 -0.000362 0.000320 0.000013 30 H 0.001013 0.000059 -0.002186 0.000058 -0.000035 0.000010 31 C 5.114442 -0.085166 -0.050595 0.000036 -0.000947 -0.000000 32 H -0.085166 0.513760 0.000056 0.000019 -0.000099 0.000000 33 H -0.050595 0.000056 0.492355 -0.000001 -0.000003 0.000000 34 H 0.000036 0.000019 -0.000001 0.327704 0.340475 0.000033 35 Cl -0.000947 -0.000099 -0.000003 0.340475 17.036667 -0.000010 36 H -0.000000 0.000000 0.000000 0.000033 -0.000010 0.636299 37 O 0.389447 0.012197 -0.010721 0.000000 -0.000025 -0.000000 38 C -0.065938 -0.000473 0.003905 0.000000 -0.000021 0.000000 39 H 0.004195 -0.000269 -0.000728 -0.000000 -0.000000 0.000000 40 H -0.010361 0.000191 0.002918 0.000000 0.000000 0.000000 41 H -0.008043 0.000196 0.002091 -0.000001 0.000005 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 2 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 0.000000 4 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 0.000000 -0.000000 0.000000 10 C 0.000001 -0.000000 0.000000 -0.000001 0.000000 11 C -0.000002 0.000001 -0.000000 0.000003 -0.000002 12 C 0.000014 0.000007 -0.000000 -0.000007 0.000009 13 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 0.000000 -0.000000 0.000001 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 0.000000 0.000001 -0.000001 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.003083 0.001114 -0.000098 0.000358 0.000319 25 C 0.002152 -0.001018 0.000171 -0.000304 -0.000502 26 C 0.018489 -0.005942 0.000600 -0.002432 -0.002982 27 C -0.055327 0.002023 -0.001378 0.002759 0.003064 28 H -0.000153 0.000028 0.000000 -0.000001 -0.000003 29 C -0.102332 -0.010964 -0.001548 0.007987 0.007849 30 H -0.000054 -0.000109 0.000002 -0.000034 -0.000007 31 C 0.389447 -0.065938 0.004195 -0.010361 -0.008043 32 H 0.012197 -0.000473 -0.000269 0.000191 0.000196 33 H -0.010721 0.003905 -0.000728 0.002918 0.002091 34 H 0.000000 0.000000 -0.000000 0.000000 -0.000001 35 Cl -0.000025 -0.000021 -0.000000 0.000000 0.000005 36 H -0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.916180 0.249950 -0.029285 -0.043830 -0.044711 38 C 0.249950 4.746148 0.405433 0.408792 0.408571 39 H -0.029285 0.405433 0.537351 -0.021861 -0.020858 40 H -0.043830 0.408792 -0.021861 0.580928 -0.042691 41 H -0.044711 0.408571 -0.020858 -0.042691 0.580256 Mulliken charges: 1 1 C -0.211548 2 C -0.015783 3 C 0.146140 4 C -0.181736 5 C -0.139745 6 C -0.161807 7 C 0.144611 8 O -0.361931 9 C 0.017141 10 C -0.209407 11 C 0.086570 12 C 0.178256 13 O -0.334296 14 H 0.144539 15 H 0.126428 16 H 0.151854 17 H 0.089884 18 H 0.078575 19 H 0.097788 20 H 0.077657 21 H 0.148431 22 H 0.077807 23 H 0.104073 24 C -0.056867 25 C -0.136815 26 C -0.184404 27 C -0.200430 28 H 0.136100 29 C -0.209806 30 H 0.142215 31 C 0.259388 32 H 0.133113 33 H 0.137278 34 H 0.258092 35 Cl -0.341688 36 H 0.087443 37 O -0.298908 38 C -0.141510 39 H 0.128272 40 H 0.117584 41 H 0.117441 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067008 2 C -0.015783 3 C 0.146140 4 C -0.055308 5 C 0.012109 6 C -0.013376 7 C 0.232055 8 O -0.361931 9 C 0.192735 10 C -0.040948 11 C 0.164226 12 C 0.282329 13 O -0.334296 24 C -0.056867 25 C -0.000715 26 C -0.042189 27 C -0.067317 29 C -0.072528 31 C 0.259388 35 Cl -0.083595 37 O -0.298908 38 C 0.221788 APT charges: 1 1 C -0.776266 2 C -0.290575 3 C -0.236158 4 C -0.428327 5 C -0.695915 6 C -0.771476 7 C -0.353183 8 O -0.240761 9 C -1.043749 10 C -0.537652 11 C -0.052746 12 C -0.182907 13 O -0.338367 14 H 0.754847 15 H 0.348255 16 H 1.035226 17 H 0.340473 18 H 0.224487 19 H 0.715204 20 H 0.259380 21 H 1.198952 22 H 0.468068 23 H 0.298322 24 C -0.304404 25 C -0.580716 26 C -0.556725 27 C -0.604714 28 H 0.332471 29 C -0.568848 30 H 0.306366 31 C 0.070651 32 H 0.756432 33 H 0.737608 34 H -0.255641 35 Cl 0.163228 36 H 0.445792 37 O 0.123270 38 C -1.353481 39 H 1.169381 40 H 0.257400 41 H 0.166798 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021419 2 C -0.290575 3 C -0.236158 4 C -0.080072 5 C 0.339311 6 C 0.427476 7 C 0.092608 8 O -0.240761 9 C 0.139523 10 C 0.027308 11 C 0.206634 12 C 0.115415 13 O -0.338367 24 C -0.304404 25 C -0.248246 26 C -0.250359 27 C 0.151718 29 C 0.168759 31 C 0.070651 35 Cl -0.092413 37 O 0.123270 38 C 0.240099 Electronic spatial extent (au): = 8569.9093 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6249 Y= 5.4702 Z= -0.2710 Tot= 5.7129 Quadrupole moment (field-independent basis, Debye-Ang): XX= -122.7844 YY= -142.4890 ZZ= -134.8925 XY= -11.1329 XZ= 8.7435 YZ= -8.1037 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.6042 YY= -9.1004 ZZ= -1.5038 XY= -11.1329 XZ= 8.7435 YZ= -8.1037 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -153.8920 YYY= 207.8703 ZZZ= 10.3254 XYY= 20.4738 XXY= 45.4835 XXZ= -32.2964 XZZ= -20.8171 YZZ= 59.9262 YYZ= 20.3625 XYZ= 2.6097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6893.4785 YYYY= -3016.2780 ZZZZ= -518.4142 XXXY= -229.0676 XXXZ= 340.5748 YYYX= -59.3737 YYYZ= -56.2161 ZZZX= -28.9316 ZZZY= -30.8855 XXYY= -1817.0765 XXZZ= -1431.3259 YYZZ= -599.1692 XXYZ= -55.6193 YYXZ= 19.0629 ZZXY= 32.3791 N-N= 1.930076277756D+03 E-N=-7.105991308930D+03 KE= 1.378384245503D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 416.498 5.882 342.411 20.524 -35.773 290.893 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54138 LenP2D= 110052. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097608 -0.000008297 -0.000219540 2 6 0.000024528 0.000084657 0.000111187 3 6 -0.000016293 0.000106143 0.000292212 4 6 -0.000010493 0.000090303 0.000280737 5 6 0.000027433 0.000031538 -0.000036333 6 6 0.000128492 -0.000037309 -0.000303625 7 6 0.000088485 0.000166796 0.000162803 8 8 -0.000083508 0.000162045 0.000396073 9 6 -0.000143200 0.000148368 0.000194979 10 6 -0.000168996 0.000071374 -0.000074864 11 6 0.000057363 0.000055267 -0.000067472 12 6 0.000065920 0.000106094 0.000096162 13 8 -0.000018715 -0.000035755 0.000514267 14 1 0.000195875 -0.000073186 -0.000414824 15 1 -0.000133833 0.000199026 0.000502122 16 1 0.000019675 0.000002811 -0.000072624 17 1 -0.000195046 0.000014056 -0.000172678 18 1 -0.000307862 0.000041643 -0.000080177 19 1 -0.000355046 0.000167233 0.000270253 20 1 0.000149700 -0.000018864 -0.000128532 21 1 0.000196986 -0.000082484 -0.000594186 22 1 0.000016709 0.000162454 0.000184106 23 1 0.000012086 0.000448417 0.000112341 24 6 0.000098990 0.000071612 -0.000002405 25 6 0.000138880 0.000072584 0.000014758 26 6 0.000147379 -0.000096959 -0.000100755 27 6 0.000149902 0.000029405 -0.000004869 28 1 0.000175701 0.000139210 0.000018007 29 6 0.000146392 -0.000134009 -0.000115409 30 1 0.000173178 -0.000222313 -0.000162736 31 6 0.000158900 -0.000009080 -0.000032306 32 1 0.000155807 0.000049100 0.000010327 33 1 0.000158350 -0.000255879 -0.000185614 34 1 -0.001208803 -0.001137310 -0.000086678 35 17 -0.001159002 -0.000921158 -0.000587770 36 1 0.000304134 0.000317858 0.000226614 37 8 0.000156740 0.000072624 0.000029311 38 6 0.000180002 0.000057867 0.000010171 39 1 0.000171794 0.000114135 0.000027633 40 1 0.000233136 0.000051940 -0.000047692 41 1 0.000170653 -0.000001959 0.000037025 ------------------------------------------------------------------- Cartesian Forces: Max 0.001208803 RMS 0.000269390 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 40 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09991 NET REACTION COORDINATE UP TO THIS POINT = 1.99730 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.324721 -0.406815 0.139126 2 6 0 2.999356 -0.231030 -0.247485 3 6 0 2.155385 -1.339008 -0.253985 4 6 0 2.623588 -2.612178 0.042642 5 6 0 3.957191 -2.772473 0.398493 6 6 0 4.801590 -1.668670 0.472886 7 6 0 2.449258 1.084766 -0.716811 8 8 0 3.125962 2.172990 -0.087670 9 6 0 2.181520 3.234926 0.059330 10 6 0 0.882808 2.535797 0.436549 11 6 0 0.925857 1.279105 -0.445086 12 6 0 0.301524 0.053527 0.193511 13 8 0 0.810928 -1.141858 -0.513497 14 1 0 4.976084 0.454204 0.182760 15 1 0 1.949853 -3.455838 0.016451 16 1 0 4.327477 -3.758549 0.643019 17 1 0 0.000372 3.146251 0.260972 18 1 0 0.908328 2.260191 1.491987 19 1 0 2.563367 3.913079 0.818664 20 1 0 0.438246 1.475908 -1.396905 21 1 0 5.827924 -1.791467 0.789697 22 1 0 2.073886 3.781189 -0.885039 23 1 0 0.673122 -0.045460 1.215363 24 6 0 -1.197807 -0.012178 0.223663 25 6 0 -1.817811 -0.674801 1.288543 26 6 0 -2.008870 0.525259 -0.770415 27 6 0 -3.190955 -0.805757 1.354078 28 1 0 -1.208832 -1.102866 2.074158 29 6 0 -3.395129 0.408483 -0.719695 30 1 0 -1.573503 1.051453 -1.607733 31 6 0 -3.993393 -0.267333 0.343653 32 1 0 -3.663669 -1.323489 2.177030 33 1 0 -3.991432 0.846584 -1.504690 34 1 0 -0.151298 -2.481835 -0.601785 35 17 0 -0.856616 -3.601633 -0.711943 36 1 0 2.611241 1.150016 -1.799414 37 8 0 -5.330225 -0.449351 0.485312 38 6 0 -6.199593 0.052652 -0.526468 39 1 0 -7.202823 -0.234387 -0.225939 40 1 0 -6.137424 1.140005 -0.595851 41 1 0 -5.970208 -0.389411 -1.497474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391747 0.000000 3 C 2.393645 1.392819 0.000000 4 C 2.786896 2.428012 1.388583 0.000000 5 C 2.408047 2.791714 2.393126 1.389540 0.000000 6 C 1.389633 2.415324 2.763950 2.412263 1.391734 7 C 2.544563 1.501398 2.485006 3.778168 4.289063 8 O 2.853743 2.412650 3.647439 4.813231 5.038343 9 C 4.226340 3.574331 4.584727 5.863815 6.273507 10 C 4.538082 3.550072 4.136473 5.448589 6.134412 11 C 3.838737 2.572732 2.898754 4.273435 5.129902 12 C 4.049813 2.748408 2.361400 3.538464 4.625170 13 O 3.648691 2.385286 1.383395 2.399348 3.659181 14 H 1.080524 2.135909 3.370860 3.867373 3.390594 15 H 3.866729 3.401544 2.143909 1.079985 2.154612 16 H 3.389401 3.873021 3.372948 2.139593 1.081319 17 H 5.598135 4.545158 5.002681 6.331543 7.120858 18 H 4.540363 3.688407 4.190204 5.364951 5.984899 19 H 4.714406 4.301209 5.376007 6.571516 6.842215 20 H 4.583527 3.285436 3.489783 4.853912 5.801307 21 H 2.144790 3.392861 3.844675 3.391080 2.148267 22 H 4.863594 4.166638 5.159583 6.483665 6.938644 23 H 3.824008 2.754219 2.455474 3.430398 4.346147 24 C 5.537255 4.229191 3.637654 4.625563 5.850112 25 C 6.254891 5.075569 4.313566 5.003171 6.208306 26 C 6.466096 5.091930 4.591646 5.653692 6.916304 27 C 7.623689 6.419911 5.608349 6.228317 7.475099 28 H 5.903308 4.884565 4.098045 4.592660 5.681834 29 C 7.810145 6.443710 5.837707 6.777204 8.088599 30 H 6.321954 4.940251 4.631582 5.810465 7.016832 31 C 8.321797 7.017784 6.270019 7.026617 8.336098 32 H 8.295041 7.174095 6.306462 6.763574 7.958660 33 H 8.569220 7.184214 6.642623 7.623369 8.938697 34 H 4.988928 3.888223 2.597654 2.851713 4.238480 35 Cl 6.146335 5.142490 3.794911 3.695976 5.009323 36 H 3.019549 2.113388 2.965030 4.188965 4.693432 37 O 9.661244 8.364603 7.574458 8.254509 9.573951 38 C 10.555344 9.207549 8.474469 9.234377 10.582870 39 H 11.534612 10.202202 9.423218 10.113574 11.462012 40 H 10.601383 9.245640 8.662163 9.552062 10.871866 41 H 10.424218 9.057628 8.274857 9.009216 10.383974 6 7 8 9 10 6 C 0.000000 7 C 3.811858 0.000000 8 O 4.228511 1.427577 0.000000 9 C 5.575038 2.301579 1.428737 0.000000 10 C 5.747671 2.426828 2.331990 1.522409 0.000000 11 C 4.955135 1.559600 2.401508 2.378311 1.535711 12 C 4.826449 2.550471 3.542405 3.697795 2.560981 13 O 4.144378 2.771880 4.065579 4.622001 3.799066 14 H 2.149702 2.755301 2.539745 3.944266 4.599167 15 H 3.396278 4.626463 5.751328 6.694911 6.100390 16 H 2.149726 5.369781 6.095957 7.338564 7.178243 17 H 6.802946 3.347061 3.292127 2.192243 1.087278 18 H 5.624234 2.938516 2.724119 2.150263 1.091128 19 H 6.023714 3.220257 2.041046 1.087330 2.206172 20 H 5.694143 2.158631 3.069827 2.872938 2.163921 21 H 1.081114 4.685901 4.877221 6.252545 6.580585 22 H 6.243821 2.727618 2.080617 1.096277 2.171696 23 H 4.497814 2.857511 3.554693 3.791123 2.704332 24 C 6.228872 3.922864 4.854572 4.689407 3.296431 25 C 6.743110 5.032434 5.868966 5.726393 4.281025 26 C 7.262333 4.493420 5.435776 5.058670 3.723013 27 C 8.087144 6.298782 7.131270 6.845946 5.348213 28 H 6.245749 5.094788 5.847664 5.862633 4.505174 29 C 8.539497 5.883385 6.785099 6.300371 4.915599 30 H 7.236702 4.120371 5.064920 4.652618 3.523611 31 C 8.906861 6.667871 7.538331 7.104661 5.625256 32 H 8.641983 7.179267 7.965759 7.709088 6.212392 33 H 9.357059 6.493071 7.377303 6.801152 5.511811 34 H 5.132958 4.415515 5.715955 6.209708 5.227251 35 Cl 6.095528 5.735081 7.042507 7.520882 6.481719 36 H 4.231545 1.096598 2.059485 2.826029 3.147602 37 O 10.204929 8.019911 8.871983 8.377451 6.893132 38 C 11.179789 8.712296 9.573628 8.984046 7.566625 39 H 12.109974 9.754168 10.606526 10.009167 8.572645 40 H 11.344289 8.587712 9.334647 8.603650 7.231718 41 H 11.024992 8.583125 9.554777 9.055944 7.698124 11 12 13 14 15 11 C 0.000000 12 C 1.516456 0.000000 13 O 2.424654 1.479290 0.000000 14 H 4.180788 4.691713 4.514500 0.000000 15 H 4.866340 3.881235 2.632964 4.947137 0.000000 16 H 6.175188 5.562579 4.533290 4.287169 2.477361 17 H 2.200290 3.108083 4.432232 5.657821 6.888239 18 H 2.171426 2.631276 3.950366 4.639213 5.994578 19 H 3.349078 4.516956 5.513446 4.264902 7.437801 20 H 1.087407 2.138056 2.787831 4.912350 5.348331 21 H 5.914673 5.856666 5.224036 2.477306 4.290393 22 H 2.787823 4.266146 5.096028 4.542221 7.294014 23 H 2.139027 1.091817 2.051837 4.453248 3.833811 24 C 2.573827 1.501073 2.419628 6.191616 4.670063 25 C 3.788262 2.494220 3.221142 6.975271 4.852594 26 C 3.047416 2.547470 3.285809 7.050047 5.669195 27 C 4.952956 3.779245 4.428980 8.346257 5.936335 28 H 4.071520 2.674931 3.282820 6.652446 4.443863 29 C 4.416368 3.824288 4.487425 8.419840 6.636544 30 H 2.765931 2.784971 3.419572 6.816132 5.947073 31 C 5.216569 4.309501 4.957922 8.999889 6.752466 32 H 5.891751 4.642550 5.224360 9.043375 6.381743 33 H 5.048719 4.684260 5.291410 9.133334 7.491567 34 H 3.915289 2.695479 1.652033 5.960359 2.397026 35 Cl 5.202886 3.939712 2.978351 7.160355 2.903116 36 H 2.165961 3.241733 3.185498 3.163171 4.994867 37 O 6.556810 5.661681 6.260267 10.350263 7.890395 38 C 7.230687 6.540863 7.111569 11.205355 8.889191 39 H 8.271283 7.521573 8.070093 12.205202 9.706079 40 H 7.066259 6.577506 7.313910 11.161837 9.322056 41 H 7.172668 6.510779 6.893343 11.106582 8.626836 16 17 18 19 20 16 H 0.000000 17 H 8.157577 0.000000 18 H 6.973992 1.767734 0.000000 19 H 7.873806 2.732762 2.434042 0.000000 20 H 6.832785 2.393812 3.030144 3.919781 0.000000 21 H 2.478359 7.656433 6.411830 6.572672 6.671251 22 H 8.016314 2.452743 3.053230 1.777523 2.872568 23 H 5.241080 3.398599 2.334068 4.404592 3.032107 24 C 6.688791 3.378268 3.347852 5.468830 2.741771 25 C 6.905850 4.354552 4.010910 6.361143 4.114240 26 C 7.778052 3.459828 4.079031 5.908286 2.699000 27 C 8.108724 5.195942 5.120857 7.460985 5.093624 28 H 6.304882 4.775439 4.016397 6.400427 4.627226 29 C 8.880303 4.470627 5.180743 7.081837 4.036431 30 H 7.938739 3.218280 4.150759 5.584801 2.066820 31 C 9.028571 5.254479 5.633286 7.790544 5.070291 32 H 8.493593 6.088928 5.849376 8.248805 6.118443 33 H 9.748034 4.933612 5.914896 7.600444 4.475457 34 H 4.820681 5.695850 5.290889 7.090981 4.079646 35 Cl 5.360538 6.871312 6.506405 8.397019 5.284625 36 H 5.744994 3.879018 3.868556 3.806723 2.233859 37 O 10.210136 6.433813 6.875649 9.025005 6.365896 38 C 11.256649 6.973520 7.711675 9.669630 6.844284 39 H 12.088119 7.971940 8.658231 10.661667 7.917210 40 H 11.620877 6.513963 7.433472 9.240918 6.632795 41 H 11.044234 7.158272 7.954340 9.833505 6.675164 21 22 23 24 25 21 H 0.000000 22 H 6.924741 0.000000 23 H 5.459095 4.584439 0.000000 24 C 7.269605 5.130578 2.117770 0.000000 25 C 7.742935 6.302826 2.570247 1.399086 0.000000 26 C 8.319645 5.223324 3.385574 1.390989 2.390806 27 C 9.090122 7.332958 3.940606 2.424921 1.380931 28 H 7.186094 6.586888 2.323228 2.148035 1.082259 29 C 9.601184 6.427489 4.527822 2.427983 2.773888 30 H 8.283175 4.612722 3.770996 2.150923 3.380540 31 C 9.948879 7.396762 4.752416 2.809769 2.406658 32 H 9.603855 8.267620 4.622328 3.408174 2.148813 33 H 10.423208 6.766385 5.472887 3.395440 3.852452 34 H 6.177696 6.652605 3.149225 2.806377 3.100964 35 Cl 7.086232 7.945053 4.324461 3.725044 3.673171 36 H 5.069800 2.836883 3.778142 4.466809 5.699292 37 O 11.242696 8.636909 6.061046 4.163708 3.610134 38 C 12.239044 9.081906 7.090684 5.058138 4.798277 39 H 13.162689 10.129986 8.008967 6.025922 5.611237 40 H 12.396888 8.630476 7.146283 5.137990 5.050101 41 H 12.099290 9.081654 7.184122 5.087281 5.008566 26 27 28 29 30 26 C 0.000000 27 C 2.771714 0.000000 28 H 3.373788 2.129694 0.000000 29 C 1.392093 2.411763 3.856123 0.000000 30 H 1.080521 3.851974 4.281401 2.126109 0.000000 31 C 2.409913 1.398129 3.383273 1.394760 3.376828 32 H 3.852747 1.081090 2.466876 3.385684 4.932907 33 H 2.138449 3.397580 4.934710 1.078762 2.428779 34 H 3.538591 3.984238 3.190705 4.346295 3.939381 35 Cl 4.285130 4.187422 3.759022 4.746065 4.792449 36 H 4.774368 6.887310 5.888379 6.147532 4.190291 37 O 3.682135 2.336292 4.465131 2.435676 4.554801 38 C 4.224337 3.650373 5.745099 2.833544 4.854631 39 H 5.277373 4.349483 6.478628 3.893021 5.937338 40 H 4.177721 4.033596 6.037420 2.840889 4.675588 41 H 4.130065 4.003615 5.994686 2.805816 4.628094 31 32 33 34 35 31 C 0.000000 32 H 2.141367 0.000000 33 H 2.158051 4.286223 0.000000 34 H 4.534266 4.626049 5.161419 0.000000 35 Cl 4.698000 4.627705 5.499287 1.327989 0.000000 36 H 7.086805 7.829740 6.616209 4.717657 5.982206 37 O 1.356584 2.530501 2.726155 5.668691 5.602096 38 C 2.393077 3.953931 2.542286 6.558290 6.475770 39 H 3.259749 4.414297 3.621703 7.410552 7.200617 40 H 2.731325 4.458378 2.348907 6.996533 7.098136 41 H 2.704154 4.437860 2.333086 6.248216 6.089683 36 37 38 39 40 36 H 0.000000 37 O 8.416938 0.000000 38 C 8.969693 1.425309 0.000000 39 H 10.035350 2.014624 1.085901 0.000000 40 H 8.831071 2.084834 1.091337 1.777881 0.000000 41 H 8.723662 2.084372 1.091278 1.777688 1.783255 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4181528 0.1607657 0.1236015 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1929.2654880936 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1929.1740154996 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54139 LenP2D= 110048. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.82D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002242 -0.001695 0.000154 Rot= 1.000000 -0.000354 0.000041 0.000135 Ang= -0.04 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26355888. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 2963. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1734 1550. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 2963. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 1157 284. Error on total polarization charges = 0.01928 SCF Done: E(RB3LYP) = -1383.69769475 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.48692054D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.50448 -19.17704 -19.16750 -19.13746 -10.24792 Alpha occ. eigenvalues -- -10.24558 -10.24168 -10.23609 -10.22450 -10.22017 Alpha occ. eigenvalues -- -10.19030 -10.18964 -10.18797 -10.18716 -10.18586 Alpha occ. eigenvalues -- -10.18316 -10.18237 -10.18214 -10.18156 -10.17909 Alpha occ. eigenvalues -- -10.17818 -10.17736 -9.43809 -7.19788 -7.19178 Alpha occ. eigenvalues -- -7.19171 -1.08106 -1.07724 -1.04980 -0.87517 Alpha occ. eigenvalues -- -0.86594 -0.82598 -0.81854 -0.78837 -0.77858 Alpha occ. eigenvalues -- -0.76368 -0.75219 -0.73599 -0.71021 -0.67210 Alpha occ. eigenvalues -- -0.63838 -0.63103 -0.62111 -0.60269 -0.59658 Alpha occ. eigenvalues -- -0.56423 -0.54983 -0.54496 -0.52130 -0.51019 Alpha occ. eigenvalues -- -0.50026 -0.49001 -0.48281 -0.47767 -0.47668 Alpha occ. eigenvalues -- -0.46435 -0.45574 -0.45468 -0.44349 -0.44017 Alpha occ. eigenvalues -- -0.43521 -0.42397 -0.41941 -0.39978 -0.39765 Alpha occ. eigenvalues -- -0.39251 -0.38387 -0.38120 -0.37009 -0.36878 Alpha occ. eigenvalues -- -0.35810 -0.35018 -0.34527 -0.33819 -0.33684 Alpha occ. eigenvalues -- -0.32784 -0.31953 -0.31661 -0.31226 -0.27207 Alpha occ. eigenvalues -- -0.26943 -0.26272 -0.24868 -0.23668 Alpha virt. eigenvalues -- -0.02835 -0.02608 -0.02094 -0.01077 0.03584 Alpha virt. eigenvalues -- 0.04686 0.04882 0.05603 0.05819 0.06252 Alpha virt. eigenvalues -- 0.07239 0.07698 0.08060 0.08819 0.09188 Alpha virt. eigenvalues -- 0.09895 0.10126 0.10621 0.10888 0.11414 Alpha virt. eigenvalues -- 0.11724 0.11965 0.12459 0.12561 0.13222 Alpha virt. eigenvalues -- 0.13600 0.14138 0.14711 0.15330 0.15703 Alpha virt. eigenvalues -- 0.16767 0.17176 0.17799 0.17892 0.18697 Alpha virt. eigenvalues -- 0.19163 0.19512 0.20012 0.20189 0.20528 Alpha virt. eigenvalues -- 0.20828 0.21287 0.21712 0.22161 0.22735 Alpha virt. eigenvalues -- 0.23105 0.23409 0.23750 0.24258 0.24686 Alpha virt. eigenvalues -- 0.25083 0.25414 0.26395 0.26651 0.26852 Alpha virt. eigenvalues -- 0.27859 0.28299 0.28960 0.29392 0.29528 Alpha virt. eigenvalues -- 0.30138 0.30905 0.31547 0.31675 0.31827 Alpha virt. eigenvalues -- 0.32473 0.32611 0.33490 0.33901 0.34342 Alpha virt. eigenvalues -- 0.34640 0.34901 0.35756 0.35991 0.36256 Alpha virt. eigenvalues -- 0.36407 0.36905 0.37231 0.37874 0.38483 Alpha virt. eigenvalues -- 0.38797 0.38917 0.39593 0.39817 0.39979 Alpha virt. eigenvalues -- 0.40117 0.40769 0.41224 0.41440 0.41853 Alpha virt. eigenvalues -- 0.41998 0.42459 0.42568 0.43114 0.43519 Alpha virt. eigenvalues -- 0.43704 0.43865 0.44212 0.44845 0.45186 Alpha virt. eigenvalues -- 0.45444 0.45800 0.46161 0.46521 0.46745 Alpha virt. eigenvalues -- 0.47124 0.47484 0.48407 0.48888 0.49040 Alpha virt. eigenvalues -- 0.49460 0.49966 0.50270 0.50783 0.51408 Alpha virt. eigenvalues -- 0.52183 0.52934 0.53256 0.53525 0.54165 Alpha virt. eigenvalues -- 0.54978 0.55843 0.57434 0.58157 0.58876 Alpha virt. eigenvalues -- 0.59591 0.60231 0.61099 0.61286 0.61623 Alpha virt. eigenvalues -- 0.62228 0.62697 0.63184 0.63353 0.64034 Alpha virt. eigenvalues -- 0.64515 0.64798 0.65383 0.66027 0.66762 Alpha virt. eigenvalues -- 0.66891 0.67096 0.67561 0.68350 0.69197 Alpha virt. eigenvalues -- 0.70234 0.70362 0.70967 0.71177 0.71970 Alpha virt. eigenvalues -- 0.72384 0.73057 0.73549 0.74066 0.74580 Alpha virt. eigenvalues -- 0.75106 0.76486 0.76713 0.77815 0.78455 Alpha virt. eigenvalues -- 0.78984 0.79373 0.79803 0.81271 0.81326 Alpha virt. eigenvalues -- 0.81851 0.82674 0.82785 0.83387 0.84214 Alpha virt. eigenvalues -- 0.84581 0.85514 0.86742 0.87063 0.87207 Alpha virt. eigenvalues -- 0.87658 0.87757 0.88128 0.89383 0.89656 Alpha virt. eigenvalues -- 0.90640 0.91175 0.92504 0.93189 0.93812 Alpha virt. eigenvalues -- 0.94677 0.94766 0.95610 0.95825 0.96700 Alpha virt. eigenvalues -- 0.97163 0.97479 0.97642 0.99236 0.99358 Alpha virt. eigenvalues -- 0.99614 1.00339 1.00597 1.01560 1.02130 Alpha virt. eigenvalues -- 1.02554 1.03447 1.04293 1.04406 1.04988 Alpha virt. eigenvalues -- 1.05673 1.06351 1.06955 1.07268 1.07565 Alpha virt. eigenvalues -- 1.07618 1.08167 1.09023 1.09907 1.10206 Alpha virt. eigenvalues -- 1.11454 1.12661 1.13188 1.13686 1.14186 Alpha virt. eigenvalues -- 1.14911 1.15257 1.16401 1.16756 1.17060 Alpha virt. eigenvalues -- 1.17328 1.18736 1.19102 1.19442 1.20053 Alpha virt. eigenvalues -- 1.20741 1.21507 1.22094 1.22761 1.23519 Alpha virt. eigenvalues -- 1.24129 1.24834 1.25744 1.25950 1.26952 Alpha virt. eigenvalues -- 1.27068 1.27892 1.28856 1.29258 1.30333 Alpha virt. eigenvalues -- 1.30720 1.31475 1.31836 1.32346 1.32879 Alpha virt. eigenvalues -- 1.33401 1.33901 1.34279 1.34405 1.35496 Alpha virt. eigenvalues -- 1.35727 1.36147 1.37481 1.37634 1.38116 Alpha virt. eigenvalues -- 1.38659 1.39541 1.40026 1.40609 1.40772 Alpha virt. eigenvalues -- 1.41390 1.41754 1.42421 1.42786 1.43348 Alpha virt. eigenvalues -- 1.43703 1.43995 1.44762 1.46080 1.46604 Alpha virt. eigenvalues -- 1.47162 1.47557 1.48702 1.49006 1.49300 Alpha virt. eigenvalues -- 1.50186 1.51015 1.51432 1.52299 1.52705 Alpha virt. eigenvalues -- 1.53308 1.53897 1.54370 1.55166 1.55444 Alpha virt. eigenvalues -- 1.56577 1.56959 1.57187 1.58317 1.59420 Alpha virt. eigenvalues -- 1.60545 1.60973 1.61617 1.62973 1.63464 Alpha virt. eigenvalues -- 1.63910 1.64609 1.65499 1.66089 1.66378 Alpha virt. eigenvalues -- 1.67523 1.67705 1.68448 1.69117 1.69830 Alpha virt. eigenvalues -- 1.70014 1.71028 1.72958 1.73742 1.74588 Alpha virt. eigenvalues -- 1.75239 1.75411 1.75648 1.77945 1.78090 Alpha virt. eigenvalues -- 1.79013 1.79760 1.80076 1.81123 1.82462 Alpha virt. eigenvalues -- 1.83257 1.84368 1.85162 1.86354 1.87272 Alpha virt. eigenvalues -- 1.88361 1.88550 1.89345 1.90731 1.91728 Alpha virt. eigenvalues -- 1.92929 1.94268 1.94897 1.95446 1.97089 Alpha virt. eigenvalues -- 1.98129 1.98760 1.99400 1.99967 2.01199 Alpha virt. eigenvalues -- 2.01869 2.02440 2.03030 2.04239 2.05666 Alpha virt. eigenvalues -- 2.06757 2.07346 2.08056 2.08343 2.08514 Alpha virt. eigenvalues -- 2.09669 2.10439 2.10887 2.12096 2.12798 Alpha virt. eigenvalues -- 2.13901 2.14262 2.15434 2.15930 2.16683 Alpha virt. eigenvalues -- 2.17126 2.18347 2.18927 2.20020 2.20944 Alpha virt. eigenvalues -- 2.22854 2.23512 2.23922 2.24387 2.24604 Alpha virt. eigenvalues -- 2.26595 2.27304 2.27729 2.28782 2.29251 Alpha virt. eigenvalues -- 2.30965 2.32184 2.33706 2.34807 2.35579 Alpha virt. eigenvalues -- 2.36138 2.37876 2.38338 2.39566 2.40056 Alpha virt. eigenvalues -- 2.41452 2.42111 2.42574 2.44361 2.45991 Alpha virt. eigenvalues -- 2.46589 2.47246 2.49118 2.49840 2.50604 Alpha virt. eigenvalues -- 2.53123 2.55459 2.55860 2.56091 2.57398 Alpha virt. eigenvalues -- 2.58060 2.58352 2.60136 2.61726 2.63173 Alpha virt. eigenvalues -- 2.63793 2.64744 2.65039 2.65870 2.66685 Alpha virt. eigenvalues -- 2.67602 2.68675 2.69436 2.69864 2.70898 Alpha virt. eigenvalues -- 2.71325 2.71945 2.72197 2.72770 2.74141 Alpha virt. eigenvalues -- 2.75242 2.75851 2.76199 2.76525 2.77044 Alpha virt. eigenvalues -- 2.78198 2.78325 2.78926 2.79033 2.79524 Alpha virt. eigenvalues -- 2.79951 2.80433 2.80956 2.82145 2.82600 Alpha virt. eigenvalues -- 2.83343 2.83919 2.85211 2.85915 2.86581 Alpha virt. eigenvalues -- 2.86775 2.87181 2.87402 2.88350 2.89191 Alpha virt. eigenvalues -- 2.89437 2.89860 2.91440 2.91722 2.93182 Alpha virt. eigenvalues -- 2.93297 2.94490 2.94858 2.95644 2.95981 Alpha virt. eigenvalues -- 2.96230 2.98192 2.98842 2.99468 3.00335 Alpha virt. eigenvalues -- 3.00651 3.01703 3.02017 3.02293 3.02665 Alpha virt. eigenvalues -- 3.03564 3.03780 3.04254 3.04817 3.04998 Alpha virt. eigenvalues -- 3.05473 3.05508 3.06436 3.07163 3.07676 Alpha virt. eigenvalues -- 3.08156 3.08774 3.09463 3.09749 3.11064 Alpha virt. eigenvalues -- 3.11776 3.12262 3.12700 3.13804 3.14122 Alpha virt. eigenvalues -- 3.14402 3.14953 3.16301 3.16496 3.17124 Alpha virt. eigenvalues -- 3.17244 3.17812 3.18640 3.19051 3.19456 Alpha virt. eigenvalues -- 3.20385 3.20585 3.21632 3.22233 3.22923 Alpha virt. eigenvalues -- 3.23574 3.23987 3.24585 3.25545 3.25608 Alpha virt. eigenvalues -- 3.26459 3.26938 3.27321 3.28353 3.29404 Alpha virt. eigenvalues -- 3.29809 3.29923 3.30290 3.30893 3.31155 Alpha virt. eigenvalues -- 3.31346 3.31822 3.32390 3.32436 3.34218 Alpha virt. eigenvalues -- 3.34582 3.34871 3.35072 3.35572 3.36869 Alpha virt. eigenvalues -- 3.37305 3.37635 3.38758 3.39293 3.39755 Alpha virt. eigenvalues -- 3.40317 3.40782 3.41237 3.42258 3.42941 Alpha virt. eigenvalues -- 3.43105 3.44295 3.45059 3.45336 3.46533 Alpha virt. eigenvalues -- 3.47179 3.47465 3.48240 3.48377 3.48931 Alpha virt. eigenvalues -- 3.49460 3.50524 3.50796 3.51965 3.52246 Alpha virt. eigenvalues -- 3.52968 3.53138 3.54588 3.55284 3.55742 Alpha virt. eigenvalues -- 3.56009 3.57144 3.57592 3.58122 3.59056 Alpha virt. eigenvalues -- 3.59461 3.59977 3.60490 3.61424 3.62109 Alpha virt. eigenvalues -- 3.62738 3.63375 3.64505 3.65851 3.66244 Alpha virt. eigenvalues -- 3.67073 3.67726 3.68422 3.68640 3.69473 Alpha virt. eigenvalues -- 3.70390 3.71148 3.72427 3.72871 3.73430 Alpha virt. eigenvalues -- 3.74614 3.74954 3.76272 3.76506 3.77408 Alpha virt. eigenvalues -- 3.77823 3.78195 3.78840 3.79310 3.80024 Alpha virt. eigenvalues -- 3.80659 3.80912 3.81457 3.82007 3.82837 Alpha virt. eigenvalues -- 3.83239 3.83578 3.84242 3.85005 3.85805 Alpha virt. eigenvalues -- 3.86052 3.87112 3.87396 3.87580 3.88566 Alpha virt. eigenvalues -- 3.89514 3.90089 3.90872 3.92032 3.92424 Alpha virt. eigenvalues -- 3.93022 3.93532 3.93781 3.95418 3.96023 Alpha virt. eigenvalues -- 3.96546 3.97228 3.98221 3.98261 3.99303 Alpha virt. eigenvalues -- 4.00188 4.01062 4.01418 4.01610 4.04172 Alpha virt. eigenvalues -- 4.04459 4.05338 4.06245 4.06665 4.07262 Alpha virt. eigenvalues -- 4.07923 4.08385 4.08722 4.09915 4.10710 Alpha virt. eigenvalues -- 4.11360 4.11890 4.12488 4.13451 4.13578 Alpha virt. eigenvalues -- 4.13983 4.14867 4.15647 4.16291 4.17103 Alpha virt. eigenvalues -- 4.17749 4.18978 4.19741 4.20712 4.21332 Alpha virt. eigenvalues -- 4.21601 4.22634 4.22956 4.23478 4.24016 Alpha virt. eigenvalues -- 4.24731 4.25105 4.25448 4.25968 4.26560 Alpha virt. eigenvalues -- 4.27037 4.27418 4.28769 4.29565 4.30301 Alpha virt. eigenvalues -- 4.31393 4.32320 4.32611 4.33540 4.34164 Alpha virt. eigenvalues -- 4.34346 4.35912 4.36588 4.37737 4.38591 Alpha virt. eigenvalues -- 4.40015 4.40811 4.41276 4.42384 4.43038 Alpha virt. eigenvalues -- 4.44579 4.46195 4.47164 4.47397 4.48874 Alpha virt. eigenvalues -- 4.49781 4.50362 4.51664 4.52242 4.52618 Alpha virt. eigenvalues -- 4.54670 4.55480 4.56217 4.57167 4.57670 Alpha virt. eigenvalues -- 4.58335 4.59272 4.59958 4.60684 4.62836 Alpha virt. eigenvalues -- 4.63790 4.65172 4.65745 4.67261 4.67795 Alpha virt. eigenvalues -- 4.68498 4.70370 4.71429 4.71654 4.72277 Alpha virt. eigenvalues -- 4.73431 4.73753 4.73859 4.74470 4.74915 Alpha virt. eigenvalues -- 4.75308 4.75672 4.76592 4.76683 4.78437 Alpha virt. eigenvalues -- 4.79513 4.79657 4.80751 4.83264 4.84593 Alpha virt. eigenvalues -- 4.85946 4.87161 4.88697 4.89973 4.92153 Alpha virt. eigenvalues -- 4.92840 4.93965 4.94316 4.96599 4.97109 Alpha virt. eigenvalues -- 4.98079 4.98712 4.99756 5.00111 5.01302 Alpha virt. eigenvalues -- 5.01935 5.03286 5.04160 5.04486 5.05790 Alpha virt. eigenvalues -- 5.06747 5.08841 5.10120 5.11007 5.12896 Alpha virt. eigenvalues -- 5.14898 5.15606 5.16724 5.17853 5.18214 Alpha virt. eigenvalues -- 5.18994 5.20179 5.20965 5.23284 5.23984 Alpha virt. eigenvalues -- 5.25916 5.26334 5.27475 5.28821 5.30198 Alpha virt. eigenvalues -- 5.31943 5.33084 5.33897 5.34140 5.35442 Alpha virt. eigenvalues -- 5.36447 5.38031 5.38605 5.40781 5.41152 Alpha virt. eigenvalues -- 5.42295 5.42708 5.45010 5.47984 5.48903 Alpha virt. eigenvalues -- 5.49686 5.52719 5.53843 5.54369 5.55910 Alpha virt. eigenvalues -- 5.56119 5.57533 5.57720 5.57870 5.61971 Alpha virt. eigenvalues -- 5.63416 5.63903 5.66783 5.68256 5.70357 Alpha virt. eigenvalues -- 5.72327 5.73382 5.74124 5.76577 5.78301 Alpha virt. eigenvalues -- 5.80225 5.81773 5.84169 5.86193 5.87377 Alpha virt. eigenvalues -- 5.88689 5.89077 5.92180 5.97219 5.99485 Alpha virt. eigenvalues -- 6.04952 6.05633 6.08997 6.10822 6.12465 Alpha virt. eigenvalues -- 6.15858 6.26117 6.28357 6.34800 6.36428 Alpha virt. eigenvalues -- 6.36999 6.44321 6.49572 6.70213 6.75340 Alpha virt. eigenvalues -- 6.78701 6.81531 6.85452 6.88003 6.93202 Alpha virt. eigenvalues -- 6.93483 7.04726 7.06786 7.18554 7.30455 Alpha virt. eigenvalues -- 7.36186 7.39202 7.40610 7.49206 7.50336 Alpha virt. eigenvalues -- 8.05353 8.06554 8.11402 8.15077 8.47698 Alpha virt. eigenvalues -- 10.71239 10.75111 11.15815 22.59983 22.70880 Alpha virt. eigenvalues -- 22.98939 23.03518 23.12067 23.15695 23.20052 Alpha virt. eigenvalues -- 23.20702 23.22195 23.22865 23.26821 23.28797 Alpha virt. eigenvalues -- 23.30821 23.41314 23.50175 23.57876 24.01385 Alpha virt. eigenvalues -- 24.04080 26.15197 44.33494 44.43202 44.52822 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.369970 0.194460 -0.036946 -0.115699 0.038442 0.412431 2 C 0.194460 5.556328 0.412421 0.024076 -0.099131 0.000342 3 C -0.036946 0.412421 5.049054 0.376404 0.002689 -0.059859 4 C -0.115699 0.024076 0.376404 5.174325 0.378749 -0.000668 5 C 0.038442 -0.099131 0.002689 0.378749 5.021830 0.435473 6 C 0.412431 0.000342 -0.059859 -0.000668 0.435473 4.991805 7 C -0.109910 0.190521 -0.078523 0.004624 -0.008204 0.009715 8 O 0.031153 -0.105415 -0.005909 -0.000331 0.000283 0.000137 9 C -0.001997 0.001593 0.000307 -0.000127 0.000021 -0.000064 10 C 0.000057 0.007922 0.003768 0.000868 -0.000158 0.000163 11 C 0.068927 0.091040 -0.081995 -0.008883 0.003927 -0.004633 12 C -0.029821 -0.059381 -0.021436 0.005254 -0.001959 0.003267 13 O 0.005408 -0.086479 0.286803 -0.052666 0.010099 -0.000978 14 H 0.438653 -0.051722 0.003725 -0.001630 0.009467 -0.032079 15 H -0.001906 0.007288 -0.048367 0.421717 -0.026153 0.008163 16 H 0.004204 0.000905 0.003071 -0.023952 0.412646 -0.027813 17 H -0.000251 -0.000837 -0.000116 0.000017 -0.000003 0.000007 18 H 0.000384 -0.001918 0.000706 -0.000072 0.000005 -0.000011 19 H -0.000551 0.001655 0.000002 0.000009 -0.000003 -0.000003 20 H -0.001888 -0.003766 0.006001 0.000348 -0.000058 0.000097 21 H -0.038075 0.010512 -0.000458 0.007205 -0.034198 0.424530 22 H -0.000029 -0.002836 0.000123 -0.000006 -0.000002 0.000016 23 H -0.006242 -0.013571 0.016130 0.010252 -0.002359 0.001017 24 C -0.000029 0.003389 0.007604 -0.002225 0.000028 0.000004 25 C -0.000104 0.000717 -0.005406 0.000432 0.000043 0.000031 26 C -0.000265 -0.004676 0.008978 0.000563 -0.000093 0.000021 27 C -0.000004 -0.000079 -0.000016 0.000049 0.000004 -0.000000 28 H -0.000047 -0.000060 -0.000289 0.000473 -0.000020 0.000012 29 C -0.000001 -0.000028 0.000000 -0.000003 0.000000 0.000000 30 H -0.000025 -0.000132 0.000179 0.000030 -0.000002 0.000001 31 C -0.000000 -0.000014 0.000089 0.000001 -0.000000 0.000000 32 H -0.000000 0.000000 -0.000001 -0.000001 -0.000000 0.000000 33 H 0.000000 0.000001 -0.000005 0.000000 0.000000 -0.000000 34 H -0.000186 0.000559 0.000418 0.000485 0.000049 0.000028 35 Cl -0.000112 0.002228 0.006584 -0.016276 -0.001384 0.000095 36 H -0.007897 -0.059576 0.004990 0.000052 -0.000149 0.000706 37 O -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 40 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 41 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 7 8 9 10 11 12 1 C -0.109910 0.031153 -0.001997 0.000057 0.068927 -0.029821 2 C 0.190521 -0.105415 0.001593 0.007922 0.091040 -0.059381 3 C -0.078523 -0.005909 0.000307 0.003768 -0.081995 -0.021436 4 C 0.004624 -0.000331 -0.000127 0.000868 -0.008883 0.005254 5 C -0.008204 0.000283 0.000021 -0.000158 0.003927 -0.001959 6 C 0.009715 0.000137 -0.000064 0.000163 -0.004633 0.003267 7 C 4.987563 0.326354 -0.036408 -0.062977 0.078879 0.067097 8 O 0.326354 8.049558 0.292188 -0.061670 -0.085875 0.015109 9 C -0.036408 0.292188 4.714325 0.294175 -0.078223 0.010295 10 C -0.062977 -0.061670 0.294175 5.007057 0.304258 -0.005045 11 C 0.078879 -0.085875 -0.078223 0.304258 5.494229 0.087222 12 C 0.067097 0.015109 0.010295 -0.005045 0.087222 5.013252 13 O 0.015539 0.000028 -0.000001 0.002561 -0.022510 0.217385 14 H -0.010350 0.016804 -0.000138 0.000165 0.004125 -0.001136 15 H -0.000537 0.000008 -0.000002 0.000015 0.000061 -0.000859 16 H 0.000193 0.000000 0.000000 0.000000 -0.000010 0.000009 17 H 0.013066 0.005452 -0.022318 0.410130 -0.037236 -0.001394 18 H 0.005559 0.005238 -0.029381 0.412124 -0.051322 -0.001095 19 H 0.001291 -0.034962 0.398522 -0.013554 0.013762 -0.000410 20 H -0.019223 0.003045 0.002651 -0.031515 0.401522 -0.017151 21 H -0.000304 -0.000103 -0.000002 -0.000003 -0.000060 0.000058 22 H 0.011272 -0.045909 0.435951 -0.071368 -0.029413 0.002103 23 H 0.007576 0.001529 0.000610 0.000347 -0.094138 0.462026 24 C 0.004641 0.000235 -0.000130 0.006410 -0.018104 0.247665 25 C -0.000776 0.000075 0.000060 0.000316 0.013930 -0.076617 26 C 0.000039 -0.000025 0.000032 -0.001474 -0.034638 -0.111218 27 C 0.000120 0.000001 -0.000003 0.000271 -0.001683 0.005357 28 H -0.000163 0.000002 0.000002 -0.000005 0.000548 -0.005314 29 C -0.000038 0.000001 -0.000015 0.000232 0.000460 0.013900 30 H -0.000111 0.000038 0.000041 -0.000735 -0.000541 -0.002149 31 C -0.000018 0.000000 0.000001 -0.000011 -0.000147 -0.008801 32 H 0.000000 0.000000 0.000000 -0.000003 0.000014 -0.000160 33 H -0.000002 0.000000 -0.000000 -0.000009 0.000077 -0.000263 34 H 0.000267 -0.000000 0.000004 -0.000043 -0.000307 -0.002640 35 Cl 0.000397 0.000000 0.000001 -0.000003 -0.000840 0.003735 36 H 0.459291 -0.044872 0.000853 0.007477 -0.100878 0.013505 37 O 0.000000 0.000000 0.000000 0.000001 -0.000002 0.000014 38 C -0.000000 0.000000 0.000000 -0.000000 0.000002 0.000007 39 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 40 H -0.000000 0.000000 -0.000000 -0.000001 0.000003 -0.000007 41 H 0.000000 -0.000000 0.000000 0.000000 -0.000002 0.000009 13 14 15 16 17 18 1 C 0.005408 0.438653 -0.001906 0.004204 -0.000251 0.000384 2 C -0.086479 -0.051722 0.007288 0.000905 -0.000837 -0.001918 3 C 0.286803 0.003725 -0.048367 0.003071 -0.000116 0.000706 4 C -0.052666 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-0.000011 -0.000003 -0.000009 -0.000043 -0.000003 0.007477 11 C -0.000147 0.000014 0.000077 -0.000307 -0.000840 -0.100878 12 C -0.008801 -0.000160 -0.000263 -0.002640 0.003735 0.013505 13 O 0.000518 -0.000004 -0.000012 0.068377 -0.046104 0.000253 14 H 0.000000 -0.000000 -0.000000 0.000004 -0.000001 0.000714 15 H 0.000001 0.000000 0.000000 -0.002197 0.019962 0.000069 16 H 0.000000 0.000000 -0.000000 -0.000019 -0.000028 -0.000001 17 H -0.000072 0.000001 0.000016 0.000002 -0.000001 -0.000091 18 H 0.000030 -0.000003 -0.000000 -0.000004 0.000003 0.000589 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.001701 20 H 0.000188 0.000000 -0.000018 0.000054 0.000048 -0.007626 21 H 0.000000 0.000000 -0.000000 -0.000000 0.000001 0.000010 22 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.010010 23 H 0.000387 -0.000052 0.000003 0.000656 -0.000121 0.000426 24 C -0.163805 0.016588 0.009759 0.002820 0.001548 0.000035 25 C 0.056880 -0.041768 -0.000229 -0.001996 -0.013914 0.000029 26 C 0.220306 -0.009315 -0.039069 0.002649 0.004205 0.000036 27 C 0.286059 0.443467 0.005280 0.000353 0.008961 -0.000000 28 H 0.016448 -0.007578 0.000011 0.000116 -0.000288 -0.000002 29 C 0.044980 0.025242 0.450096 -0.000365 0.000296 0.000013 30 H 0.000977 0.000059 -0.002177 0.000052 -0.000036 0.000007 31 C 5.114117 -0.085164 -0.050585 0.000031 -0.000815 -0.000000 32 H -0.085164 0.513768 0.000057 0.000019 -0.000109 0.000000 33 H -0.050585 0.000057 0.492403 -0.000000 -0.000004 0.000000 34 H 0.000031 0.000019 -0.000000 0.330205 0.342467 0.000030 35 Cl -0.000815 -0.000109 -0.000004 0.342467 17.023836 -0.000009 36 H -0.000000 0.000000 0.000000 0.000030 -0.000009 0.636371 37 O 0.389378 0.012196 -0.010731 0.000000 -0.000026 -0.000000 38 C -0.066090 -0.000471 0.003895 0.000000 -0.000021 0.000000 39 H 0.004207 -0.000269 -0.000728 -0.000000 -0.000000 0.000000 40 H -0.010297 0.000190 0.002890 0.000000 0.000000 0.000000 41 H -0.008148 0.000197 0.002125 -0.000001 0.000005 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 2 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 0.000000 4 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 0.000000 -0.000000 0.000000 10 C 0.000001 -0.000000 0.000000 -0.000001 0.000000 11 C -0.000002 0.000002 -0.000000 0.000003 -0.000002 12 C 0.000014 0.000007 -0.000000 -0.000007 0.000009 13 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 0.000000 -0.000000 0.000001 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 0.000000 0.000001 -0.000001 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.003087 0.001123 -0.000098 0.000357 0.000322 25 C 0.002160 -0.001029 0.000171 -0.000295 -0.000513 26 C 0.018507 -0.005961 0.000601 -0.002425 -0.003003 27 C -0.055350 0.002052 -0.001379 0.002731 0.003103 28 H -0.000154 0.000028 0.000000 -0.000001 -0.000003 29 C -0.102439 -0.010993 -0.001546 0.007999 0.007864 30 H -0.000054 -0.000110 0.000002 -0.000034 -0.000007 31 C 0.389378 -0.066090 0.004207 -0.010297 -0.008148 32 H 0.012196 -0.000471 -0.000269 0.000190 0.000197 33 H -0.010731 0.003895 -0.000728 0.002890 0.002125 34 H 0.000000 0.000000 -0.000000 0.000000 -0.000001 35 Cl -0.000026 -0.000021 -0.000000 0.000000 0.000005 36 H -0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.916491 0.250006 -0.029294 -0.043864 -0.044760 38 C 0.250006 4.746177 0.405451 0.408813 0.408583 39 H -0.029294 0.405451 0.537360 -0.021859 -0.020861 40 H -0.043864 0.408813 -0.021859 0.580999 -0.042741 41 H -0.044760 0.408583 -0.020861 -0.042741 0.580522 Mulliken charges: 1 1 C -0.212103 2 C -0.016336 3 C 0.149280 4 C -0.183392 5 C -0.139877 6 C -0.161953 7 C 0.143539 8 O -0.362169 9 C 0.017177 10 C -0.209742 11 C 0.088458 12 C 0.179585 13 O -0.340295 14 H 0.144339 15 H 0.126649 16 H 0.151754 17 H 0.089765 18 H 0.078393 19 H 0.097801 20 H 0.077551 21 H 0.148304 22 H 0.077709 23 H 0.102796 24 C -0.055516 25 C -0.138399 26 C -0.184985 27 C -0.200466 28 H 0.136110 29 C -0.209660 30 H 0.142195 31 C 0.259369 32 H 0.133098 33 H 0.137219 34 H 0.258113 35 Cl -0.334279 36 H 0.087336 37 O -0.298992 38 C -0.141463 39 H 0.128241 40 H 0.117538 41 H 0.117308 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067763 2 C -0.016336 3 C 0.149280 4 C -0.056743 5 C 0.011877 6 C -0.013648 7 C 0.230875 8 O -0.362169 9 C 0.192687 10 C -0.041584 11 C 0.166008 12 C 0.282381 13 O -0.340295 24 C -0.055516 25 C -0.002289 26 C -0.042791 27 C -0.067368 29 C -0.072442 31 C 0.259369 35 Cl -0.076166 37 O -0.298992 38 C 0.221624 Electronic spatial extent (au): = 8576.3747 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6722 Y= 5.3736 Z= -0.3021 Tot= 5.6359 Quadrupole moment (field-independent basis, Debye-Ang): XX= -123.0541 YY= -142.1960 ZZ= -134.9067 XY= -11.0432 XZ= 8.6657 YZ= -8.0715 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.3315 YY= -8.8104 ZZ= -1.5211 XY= -11.0432 XZ= 8.6657 YZ= -8.0715 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -153.2774 YYY= 206.7536 ZZZ= 10.3689 XYY= 20.1974 XXY= 45.5887 XXZ= -32.6828 XZZ= -20.8030 YZZ= 59.9887 YYZ= 20.2197 XYZ= 2.4894 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6898.7934 YYYY= -3020.1755 ZZZZ= -519.0042 XXXY= -231.8569 XXXZ= 336.4902 YYYX= -61.6120 YYYZ= -57.5751 ZZZX= -30.2961 ZZZY= -32.8526 XXYY= -1819.1679 XXZZ= -1431.9654 YYZZ= -600.5944 XXYZ= -56.3196 YYXZ= 18.4915 ZZXY= 31.4675 N-N= 1.929174015500D+03 E-N=-7.104193006282D+03 KE= 1.378384199268D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 416.271 5.832 342.158 20.347 -35.750 290.877 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54139 LenP2D= 110048. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096677 -0.000018472 -0.000219851 2 6 0.000020214 0.000056283 0.000083454 3 6 -0.000012999 0.000069193 0.000255965 4 6 -0.000005472 0.000068107 0.000254653 5 6 0.000043661 0.000015557 -0.000033657 6 6 0.000127142 -0.000034968 -0.000296316 7 6 0.000068020 0.000125453 0.000160147 8 8 -0.000081222 0.000098164 0.000399714 9 6 -0.000120009 0.000100164 0.000185394 10 6 -0.000170488 0.000064502 -0.000082699 11 6 0.000036901 0.000033540 -0.000049226 12 6 0.000047869 0.000086855 0.000092502 13 8 -0.000031374 -0.000058127 0.000432455 14 1 0.000171442 -0.000065626 -0.000406698 15 1 -0.000100696 0.000145081 0.000466821 16 1 0.000042902 0.000000667 -0.000059868 17 1 -0.000171048 0.000025466 -0.000221393 18 1 -0.000343213 0.000060147 -0.000082293 19 1 -0.000311722 0.000116573 0.000260534 20 1 0.000121247 -0.000058879 -0.000109662 21 1 0.000197897 -0.000072075 -0.000569446 22 1 0.000061973 0.000101692 0.000167142 23 1 0.000005884 0.000361086 0.000117927 24 6 0.000076211 0.000058914 0.000017426 25 6 0.000101414 0.000076343 0.000033815 26 6 0.000115591 -0.000089445 -0.000075815 27 6 0.000110538 0.000031781 0.000010646 28 1 0.000128081 0.000143823 0.000048425 29 6 0.000118287 -0.000127982 -0.000097006 30 1 0.000139157 -0.000193117 -0.000127749 31 6 0.000123592 -0.000018805 -0.000025478 32 1 0.000111821 0.000055988 0.000025368 33 1 0.000129840 -0.000243605 -0.000165474 34 1 -0.000916673 -0.000782671 -0.000075748 35 17 -0.000953631 -0.000669274 -0.000514216 36 1 0.000258579 0.000287436 0.000211076 37 8 0.000120965 0.000040832 0.000011153 38 6 0.000150678 0.000049724 -0.000002897 39 1 0.000137487 0.000119981 0.000011311 40 1 0.000222182 0.000042939 -0.000048300 41 1 0.000132297 -0.000003246 0.000017864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000953631 RMS 0.000221849 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 40 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 2.09721 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.327083 -0.407397 0.133942 2 6 0 2.999783 -0.229987 -0.245842 3 6 0 2.154773 -1.337665 -0.248363 4 6 0 2.623434 -2.610702 0.048297 5 6 0 3.958426 -2.772391 0.397712 6 6 0 4.804591 -1.669426 0.465963 7 6 0 2.450611 1.087244 -0.713011 8 8 0 3.124233 2.174691 -0.078153 9 6 0 2.178930 3.236775 0.063595 10 6 0 0.878739 2.537272 0.434461 11 6 0 0.926465 1.279688 -0.446010 12 6 0 0.302681 0.055189 0.195423 13 8 0 0.809934 -1.143608 -0.504038 14 1 0 4.979984 0.452747 0.173253 15 1 0 1.947713 -3.453046 0.027034 16 1 0 4.328713 -3.758585 0.641725 17 1 0 -0.003457 3.147007 0.255152 18 1 0 0.899826 2.261844 1.490076 19 1 0 2.556490 3.915345 0.824767 20 1 0 0.440804 1.474057 -1.399339 21 1 0 5.832728 -1.793093 0.776597 22 1 0 2.075826 3.783031 -0.881340 23 1 0 0.673229 -0.037835 1.218375 24 6 0 -1.196240 -0.010981 0.224345 25 6 0 -1.815846 -0.673012 1.289556 26 6 0 -2.006489 0.523198 -0.771921 27 6 0 -3.188811 -0.804972 1.354521 28 1 0 -1.206350 -1.099440 2.075683 29 6 0 -3.392628 0.405517 -0.721767 30 1 0 -1.570551 1.047157 -1.610382 31 6 0 -3.990861 -0.267873 0.343136 32 1 0 -3.661534 -1.322058 2.177826 33 1 0 -3.988674 0.841007 -1.508387 34 1 0 -0.170637 -2.498103 -0.603577 35 17 0 -0.875799 -3.613017 -0.723162 36 1 0 2.616908 1.156510 -1.794714 37 8 0 -5.327794 -0.448722 0.485378 38 6 0 -6.196370 0.053723 -0.526681 39 1 0 -7.199983 -0.231509 -0.225842 40 1 0 -6.132347 1.140935 -0.597019 41 1 0 -5.967534 -0.389514 -1.497273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391918 0.000000 3 C 2.393843 1.393197 0.000000 4 C 2.786451 2.428160 1.388623 0.000000 5 C 2.408044 2.792306 2.393536 1.389402 0.000000 6 C 1.389593 2.415778 2.764392 2.412031 1.391828 7 C 2.544097 1.501644 2.486684 3.779453 4.289987 8 O 2.856398 2.413728 3.647665 4.813187 5.039438 9 C 4.230780 3.576031 4.585128 5.864368 6.276011 10 C 4.544498 3.552374 4.136380 5.449286 6.138268 11 C 3.840156 2.572515 2.897988 4.273075 5.130691 12 C 4.051367 2.747799 2.359498 3.537585 4.626078 13 O 3.649570 2.386799 1.382613 2.397127 3.657743 14 H 1.080589 2.136109 3.371224 3.866996 3.390498 15 H 3.866369 3.401385 2.143258 1.080090 2.154915 16 H 3.389441 3.873607 3.373296 2.139573 1.081312 17 H 5.603754 4.546927 5.002376 6.332026 7.124332 18 H 4.550827 3.692215 4.189692 5.365747 5.990977 19 H 4.722111 4.304241 5.376532 6.572417 6.846430 20 H 4.581920 3.283702 3.488297 4.852297 5.799601 21 H 2.144790 3.393266 3.845167 3.390940 2.148391 22 H 4.864015 4.166758 5.160273 6.484128 6.939287 23 H 3.829258 2.755669 2.456797 3.433952 4.352448 24 C 5.538268 4.227960 3.634946 4.623791 5.850300 25 C 6.256323 5.073855 4.309614 5.000257 6.208461 26 C 6.465348 5.089873 4.588357 5.650687 6.914416 27 C 7.624732 6.417980 5.604185 6.224875 7.474571 28 H 5.904926 4.882313 4.093297 4.589275 5.682363 29 C 7.809418 6.441529 5.834077 6.773741 8.086428 30 H 6.319848 4.937714 4.628230 5.806949 7.013627 31 C 8.321744 7.015514 6.266031 7.023153 8.334672 32 H 8.296509 7.172163 6.302068 6.759904 7.958395 33 H 8.567822 7.181893 6.638992 7.619549 8.935673 34 H 5.014426 3.914574 2.623037 2.871315 4.257578 35 Cl 6.170949 5.166514 3.819297 3.720808 5.033164 36 H 3.014999 2.113758 2.970804 4.193878 4.694961 37 O 9.661360 8.362480 7.570826 8.251498 9.572931 38 C 10.554246 9.204814 8.470833 9.231397 10.581176 39 H 11.534021 10.199786 9.419955 10.111144 11.461020 40 H 10.598647 9.241134 8.656869 9.547508 10.868639 41 H 10.423067 9.055623 8.272282 9.007063 10.382377 6 7 8 9 10 6 C 0.000000 7 C 3.811881 0.000000 8 O 4.230473 1.428059 0.000000 9 C 5.579141 2.301611 1.428886 0.000000 10 C 5.754095 2.426943 2.331626 1.522282 0.000000 11 C 4.956695 1.559277 2.401361 2.378772 1.535912 12 C 4.828528 2.550292 3.539532 3.695968 2.559241 13 O 4.144233 2.777083 4.067980 4.624296 3.799262 14 H 2.149433 2.754229 2.544033 3.950790 4.608002 15 H 3.396426 4.627613 5.750363 6.693915 6.098574 16 H 2.149869 5.370721 6.096947 7.341040 7.182137 17 H 6.808803 3.347001 3.292255 2.192617 1.087290 18 H 5.634792 2.939083 2.723035 2.149754 1.091159 19 H 6.030951 3.220890 2.041439 1.087378 2.205963 20 H 5.692405 2.158702 3.072005 2.875488 2.164494 21 H 1.081134 4.685508 4.879534 6.257650 6.588712 22 H 6.244251 2.726915 2.081112 1.096325 2.171696 23 H 4.505149 2.855721 3.547347 3.784669 2.699616 24 C 6.230473 3.922276 4.851304 4.686740 3.292913 25 C 6.745468 5.031047 5.863823 5.722557 4.277605 26 C 7.261595 4.493034 5.434432 5.057600 3.719730 27 C 8.088961 6.297479 7.126392 6.842138 5.344349 28 H 6.248799 5.092323 5.840623 5.857591 4.501875 29 C 8.538764 5.882879 6.783339 6.298815 4.911804 30 H 7.234188 4.120270 5.065576 4.653518 3.521483 31 C 8.907268 6.666660 7.534465 7.101199 5.620514 32 H 8.644444 7.177742 7.960108 7.704800 6.208690 33 H 9.355311 6.492892 7.376837 6.800748 5.508510 34 H 5.155920 4.442705 5.741710 6.233330 5.247257 35 Cl 6.120326 5.758260 7.064974 7.541221 6.499581 36 H 4.228774 1.096600 2.059285 2.823587 3.145942 37 O 10.205671 8.018660 8.867729 8.373273 6.887656 38 C 11.179254 8.710520 9.569395 8.979192 7.559694 39 H 12.110161 9.752457 10.601936 10.003839 8.565507 40 H 11.342164 8.583910 9.328567 8.596876 7.222814 41 H 11.024117 8.582601 9.552449 9.052688 7.692147 11 12 13 14 15 11 C 0.000000 12 C 1.516555 0.000000 13 O 2.426790 1.477723 0.000000 14 H 4.183101 4.694220 4.516236 0.000000 15 H 4.864718 3.878427 2.628703 4.946844 0.000000 16 H 6.175974 5.563541 4.531300 4.287066 2.477976 17 H 2.200742 3.107511 4.432534 5.665724 6.886203 18 H 2.171121 2.627172 3.947363 4.653444 5.991537 19 H 3.349410 4.514037 5.514453 4.276374 7.436408 20 H 1.087420 2.139050 2.791056 4.911240 5.346182 21 H 5.916769 5.859635 5.224013 2.476892 4.290761 22 H 2.788776 4.266177 5.100648 4.542807 7.293995 23 H 2.137796 1.091966 2.051373 4.458821 3.835006 24 C 2.573145 1.500660 2.416220 6.193819 4.665959 25 C 3.787545 2.493103 3.214524 6.978307 4.846330 26 C 3.046427 2.546970 3.283633 7.050469 5.664323 27 C 4.952092 3.778082 4.422542 8.349039 5.929451 28 H 4.070391 2.673147 3.274494 6.655768 4.436725 29 C 4.415289 3.823516 4.484275 8.420446 6.630871 30 H 2.764945 2.784588 3.419088 6.814997 5.942317 31 C 5.215151 4.308213 4.953005 9.001345 6.746251 32 H 5.890953 4.641307 5.217112 9.046771 6.374218 33 H 5.047740 4.683611 5.289050 9.133208 7.485792 34 H 3.937024 2.716934 1.675137 5.986641 2.407694 35 Cl 5.221449 3.960852 2.997948 7.184998 2.925851 36 H 2.166049 3.244872 3.197114 3.154727 5.001459 37 O 6.555200 5.660411 6.255679 10.351829 7.884735 38 C 7.228020 6.539045 7.107912 11.205356 8.884262 39 H 8.268697 7.519949 8.066480 12.205699 9.701679 40 H 7.061791 6.573918 7.309108 11.160234 9.315657 41 H 7.170678 6.509884 6.891245 11.106224 8.623217 16 17 18 19 20 16 H 0.000000 17 H 8.161149 0.000000 18 H 6.980153 1.767617 0.000000 19 H 7.878038 2.732789 2.433359 0.000000 20 H 6.830983 2.394467 3.029856 3.922074 0.000000 21 H 2.478590 7.664043 6.425347 6.581969 6.669469 22 H 8.016932 2.453479 3.052965 1.777455 2.876279 23 H 5.247769 3.395426 2.326733 4.396502 3.031875 24 C 6.689084 3.375880 3.340853 5.464387 2.742554 25 C 6.906233 4.352849 4.003556 6.355027 4.114917 26 C 7.776043 3.457078 4.072614 5.905663 2.699450 27 C 8.108334 5.193575 5.112796 7.454563 5.094293 28 H 6.305887 4.774263 4.009631 6.393107 4.627287 29 C 8.877948 4.467282 5.173331 7.078323 4.036841 30 H 7.935267 3.216422 4.146211 5.584704 2.066962 31 C 9.027156 5.250575 5.624390 7.784542 5.070523 32 H 8.493545 6.086932 5.841520 8.241661 6.119114 33 H 9.744648 4.930483 5.908214 7.598312 4.475815 34 H 4.835674 5.712498 5.309083 7.114049 4.096969 35 Cl 5.382476 6.885928 6.524205 8.417418 5.298018 36 H 5.746709 3.876899 3.867812 3.804800 2.234409 37 O 10.209201 6.428906 6.865846 9.017882 6.366001 38 C 11.255054 6.966479 7.700591 9.661837 6.843315 39 H 12.087340 7.964654 8.646855 10.653120 7.916293 40 H 11.617813 6.504907 7.420503 9.231182 6.630310 41 H 11.042584 7.151796 7.944469 9.827649 6.674526 21 22 23 24 25 21 H 0.000000 22 H 6.925043 0.000000 23 H 5.467772 4.579858 0.000000 24 C 7.272365 5.130641 2.117482 0.000000 25 C 7.747153 6.301922 2.569827 1.398883 0.000000 26 C 8.319641 5.225302 3.384808 1.390826 2.391015 27 C 9.093874 7.332479 3.939846 2.424471 1.380821 28 H 7.191480 6.584465 2.322670 2.147626 1.082276 29 C 9.601362 6.429389 4.526798 2.427492 2.773966 30 H 8.280895 4.616554 3.770096 2.150811 3.380650 31 C 9.950733 7.396881 4.751073 2.808917 2.406354 32 H 9.608658 8.266664 4.621682 3.407739 2.148685 33 H 10.422071 6.769554 5.471831 3.394986 3.852521 34 H 6.200186 6.676555 3.175616 2.814799 3.101873 35 Cl 7.110958 7.964838 4.353273 3.738331 3.684881 36 H 5.064908 2.832955 3.779292 4.469869 5.701682 37 O 11.244972 8.636506 6.059570 4.162871 3.609818 38 C 12.239626 9.080900 7.088370 5.056632 4.797484 39 H 13.164155 10.128517 8.006918 6.024636 5.610730 40 H 12.395901 8.627608 7.141500 5.134852 5.047946 41 H 12.099037 9.082134 7.183186 5.086503 5.008324 26 27 28 29 30 26 C 0.000000 27 C 2.771944 0.000000 28 H 3.373725 2.130009 0.000000 29 C 1.392029 2.412011 3.856220 0.000000 30 H 1.080552 3.852245 4.281074 2.126335 0.000000 31 C 2.409746 1.398091 3.383301 1.394760 3.376897 32 H 3.852940 1.081054 2.467371 3.385922 4.933144 33 H 2.138327 3.397832 4.934796 1.078746 2.429037 34 H 3.539343 3.976206 3.194900 4.338917 3.942370 35 Cl 4.288253 4.189500 3.776356 4.741629 4.794483 36 H 4.777341 6.889953 5.889531 6.150587 4.192940 37 O 3.681915 2.336145 4.465289 2.435527 4.554859 38 C 4.223227 3.649889 5.744770 2.832452 4.853814 39 H 5.276378 4.349242 6.478732 3.892005 5.936535 40 H 4.175512 4.032303 6.035567 2.839448 4.673937 41 H 4.129051 4.003328 5.994905 2.804216 4.627124 31 32 33 34 35 31 C 0.000000 32 H 2.141460 0.000000 33 H 2.158183 4.286494 0.000000 34 H 4.523749 4.615803 5.152256 0.000000 35 Cl 4.693676 4.628665 5.490437 1.324609 0.000000 36 H 7.089561 7.832190 6.619308 4.748200 6.007962 37 O 1.356587 2.530518 2.726122 5.655268 5.594068 38 C 2.392546 3.953799 2.541157 6.544248 6.464678 39 H 3.259375 4.414470 3.620458 7.395393 7.188688 40 H 2.730310 4.457692 2.348592 6.984600 7.088531 41 H 2.703542 4.437751 2.330277 6.232885 6.075853 36 37 38 39 40 36 H 0.000000 37 O 8.419850 0.000000 38 C 8.972062 1.425180 0.000000 39 H 10.037893 2.014475 1.085865 0.000000 40 H 8.830865 2.084682 1.091365 1.777983 0.000000 41 H 8.727617 2.084150 1.091272 1.777761 1.783227 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4170489 0.1607632 0.1235153 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1928.4880039482 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1928.3966207929 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54134 LenP2D= 110035. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.82D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002222 -0.001484 0.000332 Rot= 1.000000 -0.000423 0.000049 0.000137 Ang= -0.05 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26338107. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 2949. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 2963 2874. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 2949. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 2963 2874. Error on total polarization charges = 0.01928 SCF Done: E(RB3LYP) = -1383.69791915 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.47151457D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.50591 -19.17612 -19.16742 -19.13737 -10.24736 Alpha occ. eigenvalues -- -10.24546 -10.24142 -10.23596 -10.22444 -10.22009 Alpha occ. eigenvalues -- -10.19005 -10.18952 -10.18781 -10.18690 -10.18569 Alpha occ. eigenvalues -- -10.18304 -10.18228 -10.18193 -10.18147 -10.17902 Alpha occ. eigenvalues -- -10.17802 -10.17725 -9.43948 -7.19933 -7.19313 Alpha occ. eigenvalues -- -7.19307 -1.08053 -1.07722 -1.04955 -0.87507 Alpha occ. eigenvalues -- -0.86574 -0.82601 -0.81966 -0.78820 -0.77845 Alpha occ. eigenvalues -- -0.76365 -0.75198 -0.73581 -0.71006 -0.67183 Alpha occ. eigenvalues -- -0.63822 -0.63088 -0.62090 -0.60258 -0.59644 Alpha occ. eigenvalues -- -0.56395 -0.54962 -0.54481 -0.52110 -0.50986 Alpha occ. eigenvalues -- -0.49950 -0.48990 -0.48267 -0.47743 -0.47661 Alpha occ. eigenvalues -- -0.46416 -0.45577 -0.45462 -0.44352 -0.44007 Alpha occ. eigenvalues -- -0.43518 -0.42392 -0.41926 -0.39973 -0.39783 Alpha occ. eigenvalues -- -0.39244 -0.38406 -0.38102 -0.36986 -0.36861 Alpha occ. eigenvalues -- -0.35780 -0.34994 -0.34526 -0.33804 -0.33683 Alpha occ. eigenvalues -- -0.32778 -0.32026 -0.31748 -0.31233 -0.27200 Alpha occ. eigenvalues -- -0.26942 -0.26257 -0.24826 -0.23655 Alpha virt. eigenvalues -- -0.02820 -0.02603 -0.02068 -0.01055 0.03591 Alpha virt. eigenvalues -- 0.04685 0.04882 0.05604 0.05808 0.06231 Alpha virt. eigenvalues -- 0.07238 0.07646 0.08030 0.08814 0.09191 Alpha virt. eigenvalues -- 0.09906 0.10124 0.10621 0.10903 0.11415 Alpha virt. eigenvalues -- 0.11725 0.11942 0.12455 0.12571 0.13210 Alpha virt. eigenvalues -- 0.13604 0.14157 0.14716 0.15333 0.15718 Alpha virt. eigenvalues -- 0.16797 0.17183 0.17817 0.17919 0.18691 Alpha virt. eigenvalues -- 0.19175 0.19517 0.20016 0.20207 0.20530 Alpha virt. eigenvalues -- 0.20827 0.21291 0.21701 0.22161 0.22746 Alpha virt. eigenvalues -- 0.23117 0.23423 0.23779 0.24258 0.24705 Alpha virt. eigenvalues -- 0.25089 0.25416 0.26404 0.26656 0.26870 Alpha virt. eigenvalues -- 0.27888 0.28292 0.28957 0.29403 0.29546 Alpha virt. eigenvalues -- 0.30153 0.30903 0.31563 0.31695 0.31843 Alpha virt. eigenvalues -- 0.32486 0.32613 0.33482 0.33886 0.34362 Alpha virt. eigenvalues -- 0.34651 0.34904 0.35764 0.35965 0.36272 Alpha virt. eigenvalues -- 0.36424 0.36895 0.37234 0.37864 0.38488 Alpha virt. eigenvalues -- 0.38774 0.38911 0.39597 0.39819 0.39982 Alpha virt. eigenvalues -- 0.40116 0.40768 0.41216 0.41403 0.41867 Alpha virt. eigenvalues -- 0.41981 0.42448 0.42565 0.43116 0.43513 Alpha virt. eigenvalues -- 0.43702 0.43853 0.44190 0.44843 0.45160 Alpha virt. eigenvalues -- 0.45428 0.45784 0.46155 0.46514 0.46692 Alpha virt. eigenvalues -- 0.47132 0.47477 0.48385 0.48870 0.49046 Alpha virt. eigenvalues -- 0.49451 0.49958 0.50240 0.50790 0.51396 Alpha virt. eigenvalues -- 0.52174 0.52929 0.53236 0.53493 0.54171 Alpha virt. eigenvalues -- 0.54950 0.55731 0.57423 0.58153 0.58814 Alpha virt. eigenvalues -- 0.59584 0.60191 0.61077 0.61312 0.61617 Alpha virt. eigenvalues -- 0.62234 0.62702 0.63166 0.63356 0.64039 Alpha virt. eigenvalues -- 0.64471 0.64801 0.65349 0.66034 0.66731 Alpha virt. eigenvalues -- 0.66884 0.67088 0.67560 0.68291 0.69165 Alpha virt. eigenvalues -- 0.70221 0.70341 0.70990 0.71156 0.71970 Alpha virt. eigenvalues -- 0.72396 0.73003 0.73558 0.74069 0.74556 Alpha virt. eigenvalues -- 0.75105 0.76500 0.76754 0.77837 0.78450 Alpha virt. eigenvalues -- 0.78946 0.79367 0.79753 0.81253 0.81372 Alpha virt. eigenvalues -- 0.81863 0.82687 0.82793 0.83394 0.84233 Alpha virt. eigenvalues -- 0.84587 0.85510 0.86721 0.87070 0.87244 Alpha virt. eigenvalues -- 0.87660 0.87764 0.88175 0.89360 0.89656 Alpha virt. eigenvalues -- 0.90632 0.91154 0.92472 0.93213 0.93812 Alpha virt. eigenvalues -- 0.94734 0.94754 0.95658 0.95848 0.96663 Alpha virt. eigenvalues -- 0.97181 0.97476 0.97695 0.99230 0.99353 Alpha virt. eigenvalues -- 0.99622 1.00366 1.00609 1.01568 1.02167 Alpha virt. eigenvalues -- 1.02578 1.03421 1.04267 1.04372 1.04988 Alpha virt. eigenvalues -- 1.05637 1.06396 1.06963 1.07251 1.07547 Alpha virt. eigenvalues -- 1.07603 1.08120 1.09083 1.09895 1.10203 Alpha virt. eigenvalues -- 1.11416 1.12657 1.13140 1.13681 1.14104 Alpha virt. eigenvalues -- 1.14774 1.15232 1.16411 1.16761 1.17065 Alpha virt. eigenvalues -- 1.17298 1.18734 1.19064 1.19388 1.20056 Alpha virt. eigenvalues -- 1.20718 1.21488 1.22060 1.22779 1.23544 Alpha virt. eigenvalues -- 1.24112 1.24830 1.25773 1.25967 1.26937 Alpha virt. eigenvalues -- 1.27103 1.27868 1.28832 1.29258 1.30342 Alpha virt. eigenvalues -- 1.30710 1.31495 1.31858 1.32307 1.32878 Alpha virt. eigenvalues -- 1.33407 1.33932 1.34261 1.34375 1.35319 Alpha virt. eigenvalues -- 1.35539 1.36123 1.37478 1.37633 1.38096 Alpha virt. eigenvalues -- 1.38685 1.39570 1.40004 1.40621 1.40792 Alpha virt. eigenvalues -- 1.41402 1.41789 1.42422 1.42790 1.43368 Alpha virt. eigenvalues -- 1.43717 1.43988 1.44730 1.46123 1.46604 Alpha virt. eigenvalues -- 1.47159 1.47582 1.48707 1.48980 1.49297 Alpha virt. eigenvalues -- 1.50207 1.50984 1.51429 1.52314 1.52759 Alpha virt. eigenvalues -- 1.53357 1.53879 1.54417 1.55202 1.55477 Alpha virt. eigenvalues -- 1.56593 1.56991 1.57228 1.58296 1.59444 Alpha virt. eigenvalues -- 1.60583 1.61052 1.61658 1.63003 1.63482 Alpha virt. eigenvalues -- 1.63880 1.64700 1.65496 1.65956 1.66382 Alpha virt. eigenvalues -- 1.67511 1.67705 1.68425 1.69069 1.69883 Alpha virt. eigenvalues -- 1.70057 1.70983 1.73001 1.73632 1.74595 Alpha virt. eigenvalues -- 1.75225 1.75419 1.75650 1.77829 1.77991 Alpha virt. eigenvalues -- 1.78906 1.79659 1.80112 1.81092 1.82396 Alpha virt. eigenvalues -- 1.83236 1.84288 1.85111 1.86334 1.87271 Alpha virt. eigenvalues -- 1.88263 1.88519 1.89236 1.90645 1.91714 Alpha virt. eigenvalues -- 1.92891 1.94248 1.94917 1.95458 1.97110 Alpha virt. eigenvalues -- 1.98228 1.98738 1.99378 1.99944 2.01205 Alpha virt. eigenvalues -- 2.01862 2.02438 2.03086 2.04265 2.05693 Alpha virt. eigenvalues -- 2.06691 2.07292 2.07925 2.08381 2.08516 Alpha virt. eigenvalues -- 2.09661 2.10322 2.10806 2.11944 2.12731 Alpha virt. eigenvalues -- 2.13901 2.14218 2.15415 2.15901 2.16706 Alpha virt. eigenvalues -- 2.17242 2.18316 2.18920 2.19998 2.21005 Alpha virt. eigenvalues -- 2.22871 2.23520 2.23834 2.24392 2.24625 Alpha virt. eigenvalues -- 2.26591 2.27388 2.27710 2.28666 2.29194 Alpha virt. eigenvalues -- 2.31121 2.32198 2.33711 2.34774 2.35584 Alpha virt. eigenvalues -- 2.36076 2.37654 2.38348 2.39605 2.40014 Alpha virt. eigenvalues -- 2.41479 2.42170 2.42575 2.44320 2.45996 Alpha virt. eigenvalues -- 2.46703 2.47248 2.49136 2.49741 2.50553 Alpha virt. eigenvalues -- 2.53164 2.55342 2.55709 2.56065 2.57359 Alpha virt. eigenvalues -- 2.58042 2.58364 2.60042 2.61692 2.63164 Alpha virt. eigenvalues -- 2.63714 2.64636 2.64876 2.65891 2.66675 Alpha virt. eigenvalues -- 2.67426 2.68627 2.69362 2.69821 2.70946 Alpha virt. eigenvalues -- 2.71283 2.71934 2.72241 2.72806 2.74152 Alpha virt. eigenvalues -- 2.75120 2.75793 2.76176 2.76565 2.76982 Alpha virt. eigenvalues -- 2.78189 2.78360 2.78867 2.79002 2.79510 Alpha virt. eigenvalues -- 2.79941 2.80431 2.80982 2.82065 2.82542 Alpha virt. eigenvalues -- 2.83396 2.83918 2.85221 2.85910 2.86557 Alpha virt. eigenvalues -- 2.86769 2.87066 2.87398 2.88349 2.89186 Alpha virt. eigenvalues -- 2.89465 2.89834 2.91477 2.91760 2.93173 Alpha virt. eigenvalues -- 2.93254 2.94495 2.94925 2.95639 2.95927 Alpha virt. eigenvalues -- 2.96219 2.98186 2.98862 2.99456 3.00369 Alpha virt. eigenvalues -- 3.00695 3.01732 3.01973 3.02338 3.02701 Alpha virt. eigenvalues -- 3.03582 3.03839 3.04240 3.04837 3.04978 Alpha virt. eigenvalues -- 3.05454 3.05552 3.06455 3.07168 3.07699 Alpha virt. eigenvalues -- 3.08195 3.08785 3.09481 3.09768 3.11066 Alpha virt. eigenvalues -- 3.11928 3.12301 3.12707 3.13820 3.14148 Alpha virt. eigenvalues -- 3.14459 3.14961 3.16296 3.16471 3.17149 Alpha virt. eigenvalues -- 3.17284 3.17784 3.18662 3.19061 3.19474 Alpha virt. eigenvalues -- 3.20373 3.20612 3.21637 3.22235 3.22969 Alpha virt. eigenvalues -- 3.23640 3.23935 3.24621 3.25579 3.25617 Alpha virt. eigenvalues -- 3.26467 3.27000 3.27372 3.28418 3.29449 Alpha virt. eigenvalues -- 3.29820 3.29908 3.30309 3.30940 3.31130 Alpha virt. eigenvalues -- 3.31379 3.31865 3.32449 3.32472 3.34189 Alpha virt. eigenvalues -- 3.34609 3.34877 3.35070 3.35601 3.36752 Alpha virt. eigenvalues -- 3.37264 3.37638 3.38734 3.39213 3.39649 Alpha virt. eigenvalues -- 3.40217 3.40724 3.41221 3.42227 3.42943 Alpha virt. eigenvalues -- 3.43129 3.44297 3.45062 3.45376 3.46505 Alpha virt. eigenvalues -- 3.47162 3.47444 3.48228 3.48352 3.48947 Alpha virt. eigenvalues -- 3.49442 3.50528 3.50774 3.51975 3.52187 Alpha virt. eigenvalues -- 3.52911 3.53103 3.54642 3.55257 3.55733 Alpha virt. eigenvalues -- 3.56024 3.57105 3.57544 3.58154 3.59110 Alpha virt. eigenvalues -- 3.59468 3.59989 3.60499 3.61402 3.62135 Alpha virt. eigenvalues -- 3.62704 3.63423 3.64545 3.65830 3.66269 Alpha virt. eigenvalues -- 3.67144 3.67691 3.68487 3.68640 3.69458 Alpha virt. eigenvalues -- 3.70400 3.71195 3.72408 3.72895 3.73456 Alpha virt. eigenvalues -- 3.74609 3.74953 3.76301 3.76542 3.77386 Alpha virt. eigenvalues -- 3.77808 3.78187 3.78867 3.79333 3.80014 Alpha virt. eigenvalues -- 3.80671 3.80906 3.81527 3.81933 3.82788 Alpha virt. eigenvalues -- 3.83221 3.83494 3.84240 3.84987 3.85887 Alpha virt. eigenvalues -- 3.86056 3.87122 3.87481 3.87615 3.88573 Alpha virt. eigenvalues -- 3.89497 3.90090 3.90836 3.91976 3.92430 Alpha virt. eigenvalues -- 3.93017 3.93548 3.93705 3.95403 3.96055 Alpha virt. eigenvalues -- 3.96454 3.97123 3.98238 3.98269 3.99279 Alpha virt. eigenvalues -- 4.00172 4.01052 4.01419 4.01687 4.04204 Alpha virt. eigenvalues -- 4.04523 4.05449 4.06260 4.06617 4.07343 Alpha virt. eigenvalues -- 4.07881 4.08359 4.08762 4.09933 4.10671 Alpha virt. eigenvalues -- 4.11412 4.11909 4.12502 4.13455 4.13567 Alpha virt. eigenvalues -- 4.13950 4.14834 4.15601 4.16317 4.17106 Alpha virt. eigenvalues -- 4.17810 4.18975 4.19710 4.20641 4.21345 Alpha virt. eigenvalues -- 4.21508 4.22609 4.23041 4.23456 4.23965 Alpha virt. eigenvalues -- 4.24744 4.25082 4.25464 4.25983 4.26597 Alpha virt. eigenvalues -- 4.27060 4.27451 4.28795 4.29591 4.30315 Alpha virt. eigenvalues -- 4.31389 4.32343 4.32555 4.33532 4.34138 Alpha virt. eigenvalues -- 4.34301 4.35921 4.36588 4.37701 4.38477 Alpha virt. eigenvalues -- 4.40019 4.40865 4.41274 4.42461 4.43041 Alpha virt. eigenvalues -- 4.44470 4.46243 4.47065 4.47361 4.48871 Alpha virt. eigenvalues -- 4.49863 4.50441 4.51644 4.52107 4.52592 Alpha virt. eigenvalues -- 4.54669 4.55422 4.56298 4.57170 4.57721 Alpha virt. eigenvalues -- 4.58309 4.59263 4.59992 4.60658 4.62739 Alpha virt. eigenvalues -- 4.63775 4.65116 4.65657 4.67307 4.67785 Alpha virt. eigenvalues -- 4.68490 4.70357 4.71391 4.71618 4.72267 Alpha virt. eigenvalues -- 4.73305 4.73605 4.73856 4.74431 4.75010 Alpha virt. eigenvalues -- 4.75299 4.75597 4.76613 4.76644 4.78406 Alpha virt. eigenvalues -- 4.79511 4.79633 4.80745 4.83242 4.84567 Alpha virt. eigenvalues -- 4.85804 4.86923 4.88659 4.89972 4.92169 Alpha virt. eigenvalues -- 4.92815 4.93963 4.94271 4.96466 4.97120 Alpha virt. eigenvalues -- 4.98086 4.98603 4.99683 5.00097 5.01318 Alpha virt. eigenvalues -- 5.01995 5.03235 5.04188 5.04504 5.05810 Alpha virt. eigenvalues -- 5.06738 5.08752 5.10105 5.11028 5.12887 Alpha virt. eigenvalues -- 5.14922 5.15587 5.16704 5.17845 5.18224 Alpha virt. eigenvalues -- 5.19011 5.20201 5.20972 5.23292 5.23973 Alpha virt. eigenvalues -- 5.25867 5.26331 5.27447 5.28713 5.30158 Alpha virt. eigenvalues -- 5.31879 5.33075 5.33892 5.34180 5.35460 Alpha virt. eigenvalues -- 5.36419 5.38012 5.38617 5.40737 5.41143 Alpha virt. eigenvalues -- 5.42313 5.42728 5.45038 5.47987 5.48934 Alpha virt. eigenvalues -- 5.49538 5.52636 5.53895 5.54356 5.55755 Alpha virt. eigenvalues -- 5.56039 5.57534 5.57752 5.57823 5.61959 Alpha virt. eigenvalues -- 5.63366 5.63894 5.66766 5.68239 5.70334 Alpha virt. eigenvalues -- 5.72356 5.73264 5.73896 5.76461 5.78331 Alpha virt. eigenvalues -- 5.80188 5.81885 5.84245 5.85865 5.87408 Alpha virt. eigenvalues -- 5.88276 5.89002 5.92141 5.97203 5.99384 Alpha virt. eigenvalues -- 6.05042 6.05609 6.09006 6.10865 6.12210 Alpha virt. eigenvalues -- 6.15707 6.26173 6.28350 6.34874 6.36463 Alpha virt. eigenvalues -- 6.37000 6.44094 6.49600 6.70243 6.75368 Alpha virt. eigenvalues -- 6.78734 6.81481 6.85219 6.88024 6.93202 Alpha virt. eigenvalues -- 6.93518 7.04601 7.06579 7.17415 7.30469 Alpha virt. eigenvalues -- 7.36257 7.39120 7.40543 7.49153 7.49603 Alpha virt. eigenvalues -- 8.05150 8.06297 8.11231 8.14725 8.47331 Alpha virt. eigenvalues -- 10.71043 10.74864 11.15151 22.59925 22.70955 Alpha virt. eigenvalues -- 22.98922 23.03578 23.12026 23.15841 23.20024 Alpha virt. eigenvalues -- 23.20700 23.22256 23.22895 23.26756 23.28779 Alpha virt. eigenvalues -- 23.30867 23.41281 23.50130 23.57924 24.01374 Alpha virt. eigenvalues -- 24.04185 26.17299 44.33509 44.43124 44.52755 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373910 0.193219 -0.036807 -0.116090 0.039346 0.411462 2 C 0.193219 5.553392 0.417153 0.024636 -0.099459 0.000682 3 C -0.036807 0.417153 5.042990 0.377737 0.001663 -0.059277 4 C -0.116090 0.024636 0.377737 5.172331 0.378016 -0.001031 5 C 0.039346 -0.099459 0.001663 0.378016 5.023836 0.434613 6 C 0.411462 0.000682 -0.059277 -0.001031 0.434613 4.993041 7 C -0.111526 0.188582 -0.078716 0.005066 -0.008429 0.009974 8 O 0.030726 -0.104882 -0.006030 -0.000293 0.000268 0.000150 9 C -0.002007 0.001429 0.000316 -0.000120 0.000020 -0.000061 10 C 0.000103 0.008107 0.003568 0.000846 -0.000157 0.000166 11 C 0.069453 0.092400 -0.081166 -0.009083 0.004033 -0.004744 12 C -0.029997 -0.060147 -0.021098 0.005640 -0.002011 0.003304 13 O 0.005375 -0.086124 0.284689 -0.051355 0.010236 -0.000934 14 H 0.438962 -0.051943 0.003712 -0.001648 0.009536 -0.032224 15 H -0.001888 0.007263 -0.048385 0.421725 -0.026009 0.008162 16 H 0.004212 0.000894 0.003110 -0.023840 0.412550 -0.027895 17 H -0.000252 -0.000858 -0.000108 0.000017 -0.000003 0.000007 18 H 0.000353 -0.001900 0.000701 -0.000067 0.000004 -0.000009 19 H -0.000533 0.001658 0.000002 0.000008 -0.000003 -0.000003 20 H -0.001914 -0.003893 0.006037 0.000351 -0.000060 0.000099 21 H -0.038103 0.010565 -0.000452 0.007178 -0.034251 0.424596 22 H -0.000056 -0.002888 0.000124 -0.000005 -0.000003 0.000017 23 H -0.006251 -0.013350 0.016015 0.010112 -0.002373 0.001014 24 C -0.000065 0.003596 0.007450 -0.002260 0.000019 0.000009 25 C -0.000103 0.000686 -0.005537 0.000462 0.000052 0.000030 26 C -0.000262 -0.004600 0.008918 0.000527 -0.000096 0.000021 27 C -0.000004 -0.000079 -0.000009 0.000049 0.000003 -0.000000 28 H -0.000046 -0.000064 -0.000283 0.000472 -0.000020 0.000012 29 C -0.000001 -0.000028 0.000007 -0.000003 0.000000 0.000000 30 H -0.000025 -0.000128 0.000172 0.000030 -0.000002 0.000001 31 C -0.000000 -0.000013 0.000084 0.000001 -0.000000 0.000000 32 H -0.000000 0.000000 -0.000001 -0.000001 -0.000000 0.000000 33 H 0.000000 0.000001 -0.000005 0.000000 0.000000 -0.000000 34 H -0.000174 0.000498 0.000302 0.000729 0.000068 0.000025 35 Cl -0.000102 0.002072 0.006160 -0.015405 -0.001245 0.000086 36 H -0.008363 -0.059517 0.004770 0.000083 -0.000165 0.000739 37 O -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 40 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 41 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 7 8 9 10 11 12 1 C -0.111526 0.030726 -0.002007 0.000103 0.069453 -0.029997 2 C 0.188582 -0.104882 0.001429 0.008107 0.092400 -0.060147 3 C -0.078716 -0.006030 0.000316 0.003568 -0.081166 -0.021098 4 C 0.005066 -0.000293 -0.000120 0.000846 -0.009083 0.005640 5 C -0.008429 0.000268 0.000020 -0.000157 0.004033 -0.002011 6 C 0.009974 0.000150 -0.000061 0.000166 -0.004744 0.003304 7 C 4.991795 0.326521 -0.036162 -0.062818 0.074714 0.068057 8 O 0.326521 8.049795 0.292243 -0.061696 -0.085599 0.014963 9 C -0.036162 0.292243 4.714241 0.294215 -0.078250 0.010348 10 C -0.062818 -0.061696 0.294215 5.007303 0.304155 -0.004958 11 C 0.074714 -0.085599 -0.078250 0.304155 5.497672 0.086309 12 C 0.068057 0.014963 0.010348 -0.004958 0.086309 5.010472 13 O 0.015379 0.000028 -0.000018 0.002592 -0.022763 0.218329 14 H -0.010340 0.016620 -0.000131 0.000165 0.004178 -0.001145 15 H -0.000528 0.000009 -0.000002 0.000015 0.000058 -0.000819 16 H 0.000193 0.000000 0.000000 0.000000 -0.000011 0.000009 17 H 0.013050 0.005472 -0.022309 0.410017 -0.037202 -0.001419 18 H 0.005730 0.005177 -0.029506 0.412358 -0.051516 -0.001253 19 H 0.001096 -0.034822 0.398554 -0.013661 0.013866 -0.000406 20 H -0.019059 0.003049 0.002681 -0.031438 0.400862 -0.017166 21 H -0.000299 -0.000102 -0.000002 -0.000003 -0.000061 0.000058 22 H 0.011835 -0.046006 0.435929 -0.071406 -0.029823 0.002081 23 H 0.008011 0.001592 0.000637 0.000277 -0.095118 0.463261 24 C 0.004727 0.000267 -0.000138 0.006397 -0.018229 0.247583 25 C -0.000789 0.000076 0.000063 0.000246 0.014470 -0.077809 26 C 0.000046 -0.000027 0.000034 -0.001440 -0.034950 -0.109846 27 C 0.000118 0.000001 -0.000003 0.000274 -0.001725 0.005441 28 H -0.000164 0.000002 0.000002 -0.000007 0.000561 -0.005371 29 C -0.000041 0.000001 -0.000016 0.000237 0.000407 0.013927 30 H -0.000111 0.000039 0.000040 -0.000744 -0.000505 -0.002112 31 C -0.000018 -0.000000 0.000001 -0.000012 -0.000127 -0.008841 32 H 0.000000 0.000000 0.000000 -0.000003 0.000014 -0.000156 33 H -0.000002 0.000000 -0.000000 -0.000009 0.000077 -0.000264 34 H 0.000256 -0.000000 0.000004 -0.000043 -0.000288 -0.002551 35 Cl 0.000371 0.000000 0.000001 -0.000003 -0.000809 0.003437 36 H 0.461179 -0.045172 0.000810 0.007410 -0.101667 0.013599 37 O 0.000000 0.000000 0.000000 0.000001 -0.000002 0.000014 38 C -0.000000 0.000000 0.000000 -0.000000 0.000002 0.000008 39 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 40 H -0.000000 0.000000 -0.000000 -0.000001 0.000003 -0.000006 41 H 0.000000 -0.000000 0.000000 0.000000 -0.000002 0.000009 13 14 15 16 17 18 1 C 0.005375 0.438962 -0.001888 0.004212 -0.000252 0.000353 2 C -0.086124 -0.051943 0.007263 0.000894 -0.000858 -0.001900 3 C 0.284689 0.003712 -0.048385 0.003110 -0.000108 0.000701 4 C -0.051355 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-0.000012 -0.000003 -0.000009 -0.000043 -0.000003 0.007410 11 C -0.000127 0.000014 0.000077 -0.000288 -0.000809 -0.101667 12 C -0.008841 -0.000156 -0.000264 -0.002551 0.003437 0.013599 13 O 0.000523 -0.000005 -0.000012 0.064434 -0.043024 0.000187 14 H 0.000000 -0.000000 -0.000000 0.000004 -0.000001 0.000642 15 H 0.000001 0.000000 0.000000 -0.002120 0.019352 0.000068 16 H 0.000000 0.000000 -0.000000 -0.000018 -0.000027 -0.000002 17 H -0.000071 0.000001 0.000016 0.000001 -0.000001 -0.000088 18 H 0.000030 -0.000003 -0.000000 -0.000004 0.000003 0.000584 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.001699 20 H 0.000187 0.000000 -0.000017 0.000056 0.000045 -0.007583 21 H 0.000000 0.000000 -0.000000 -0.000000 0.000001 0.000010 22 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.010060 23 H 0.000376 -0.000052 0.000003 0.000653 -0.000119 0.000436 24 C -0.163110 0.016580 0.009744 0.002882 0.001216 0.000027 25 C 0.055904 -0.041743 -0.000209 -0.001940 -0.012913 0.000027 26 C 0.219757 -0.009314 -0.039071 0.002593 0.004087 0.000027 27 C 0.286839 0.443449 0.005257 0.000337 0.008557 -0.000000 28 H 0.016439 -0.007566 0.000011 0.000115 -0.000334 -0.000002 29 C 0.045440 0.025240 0.450134 -0.000370 0.000280 0.000012 30 H 0.000944 0.000059 -0.002169 0.000047 -0.000037 0.000004 31 C 5.113856 -0.085161 -0.050582 0.000029 -0.000698 -0.000000 32 H -0.085161 0.513770 0.000057 0.000019 -0.000117 0.000000 33 H -0.050582 0.000057 0.492460 -0.000000 -0.000005 0.000000 34 H 0.000029 0.000019 -0.000000 0.332428 0.343937 0.000028 35 Cl -0.000698 -0.000117 -0.000005 0.343937 17.013528 -0.000009 36 H -0.000000 0.000000 0.000000 0.000028 -0.000009 0.636268 37 O 0.389336 0.012193 -0.010743 0.000001 -0.000027 -0.000000 38 C -0.066249 -0.000468 0.003881 0.000000 -0.000022 0.000000 39 H 0.004218 -0.000269 -0.000729 -0.000000 -0.000000 0.000000 40 H -0.010231 0.000190 0.002866 0.000000 0.000000 0.000000 41 H -0.008263 0.000197 0.002155 -0.000001 0.000006 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 2 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 0.000000 4 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 0.000000 -0.000000 0.000000 10 C 0.000001 -0.000000 0.000000 -0.000001 0.000000 11 C -0.000002 0.000002 -0.000000 0.000003 -0.000002 12 C 0.000014 0.000008 -0.000000 -0.000006 0.000009 13 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 0.000000 -0.000000 0.000001 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 0.000000 0.000001 -0.000001 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.003092 0.001133 -0.000098 0.000356 0.000324 25 C 0.002167 -0.001040 0.000171 -0.000289 -0.000521 26 C 0.018523 -0.005981 0.000602 -0.002424 -0.003015 27 C -0.055370 0.002081 -0.001380 0.002717 0.003126 28 H -0.000154 0.000028 0.000000 -0.000001 -0.000003 29 C -0.102553 -0.011030 -0.001542 0.008015 0.007871 30 H -0.000053 -0.000111 0.000002 -0.000034 -0.000007 31 C 0.389336 -0.066249 0.004218 -0.010231 -0.008263 32 H 0.012193 -0.000468 -0.000269 0.000190 0.000197 33 H -0.010743 0.003881 -0.000729 0.002866 0.002155 34 H 0.000001 0.000000 -0.000000 0.000000 -0.000001 35 Cl -0.000027 -0.000022 -0.000000 0.000000 0.000006 36 H -0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.916758 0.250058 -0.029297 -0.043912 -0.044789 38 C 0.250058 4.746230 0.405465 0.408823 0.408615 39 H -0.029297 0.405465 0.537353 -0.021843 -0.020873 40 H -0.043912 0.408823 -0.021843 0.581063 -0.042788 41 H -0.044789 0.408615 -0.020873 -0.042788 0.580768 Mulliken charges: 1 1 C -0.212550 2 C -0.016959 3 C 0.152192 4 C -0.184816 5 C -0.139975 6 C -0.162032 7 C 0.142298 8 O -0.362368 9 C 0.017155 10 C -0.210053 11 C 0.090406 12 C 0.180525 13 O -0.345198 14 H 0.144138 15 H 0.126923 16 H 0.151672 17 H 0.089642 18 H 0.078264 19 H 0.097848 20 H 0.077470 21 H 0.148198 22 H 0.077632 23 H 0.101740 24 C -0.054350 25 C -0.139701 26 C -0.185491 27 C -0.200549 28 H 0.136098 29 C -0.209526 30 H 0.142179 31 C 0.259411 32 H 0.133089 33 H 0.137154 34 H 0.258061 35 Cl -0.328243 36 H 0.087294 37 O -0.299057 38 C -0.141424 39 H 0.128219 40 H 0.117494 41 H 0.117191 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.068412 2 C -0.016959 3 C 0.152192 4 C -0.057893 5 C 0.011698 6 C -0.013834 7 C 0.229593 8 O -0.362368 9 C 0.192635 10 C -0.042148 11 C 0.167876 12 C 0.282265 13 O -0.345198 24 C -0.054350 25 C -0.003603 26 C -0.043312 27 C -0.067459 29 C -0.072372 31 C 0.259411 35 Cl -0.070182 37 O -0.299057 38 C 0.221479 Electronic spatial extent (au): = 8581.9127 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7064 Y= 5.2941 Z= -0.3313 Tot= 5.5722 Quadrupole moment (field-independent basis, Debye-Ang): XX= -123.2761 YY= -141.9524 ZZ= -134.9182 XY= -10.9779 XZ= 8.5720 YZ= -8.0601 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.1061 YY= -8.5702 ZZ= -1.5360 XY= -10.9779 XZ= 8.5720 YZ= -8.0601 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -152.4794 YYY= 205.8365 ZZZ= 10.4210 XYY= 20.0509 XXY= 45.6932 XXZ= -33.1222 XZZ= -20.8012 YZZ= 60.0600 YYZ= 20.1193 XYZ= 2.3554 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6903.2995 YYYY= -3023.1455 ZZZZ= -519.6497 XXXY= -234.5897 XXXZ= 332.2291 YYYX= -63.7568 YYYZ= -59.2723 ZZZX= -31.6306 ZZZY= -34.9636 XXYY= -1820.9110 XXZZ= -1432.6693 YYZZ= -601.7908 XXYZ= -57.1516 YYXZ= 17.8733 ZZXY= 30.6904 N-N= 1.928396620793D+03 E-N=-7.102643504488D+03 KE= 1.378383981449D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 416.100 5.807 341.909 20.142 -35.726 290.870 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54134 LenP2D= 110035. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080794 -0.000023277 -0.000223736 2 6 0.000029883 0.000028538 0.000063999 3 6 0.000013532 0.000045007 0.000222780 4 6 0.000017461 0.000032795 0.000232770 5 6 0.000047147 0.000015527 -0.000036760 6 6 0.000122133 -0.000047282 -0.000285220 7 6 0.000057874 0.000097474 0.000146139 8 8 -0.000097481 0.000040984 0.000390977 9 6 -0.000097647 0.000065252 0.000177807 10 6 -0.000163698 0.000056966 -0.000090383 11 6 0.000028564 0.000010868 -0.000035991 12 6 0.000026468 0.000071318 0.000112865 13 8 -0.000005555 -0.000031335 0.000368829 14 1 0.000142979 -0.000069758 -0.000397547 15 1 -0.000060088 0.000113919 0.000425868 16 1 0.000057032 -0.000004124 -0.000051782 17 1 -0.000142709 0.000033725 -0.000266017 18 1 -0.000372551 0.000079953 -0.000093425 19 1 -0.000277729 0.000068517 0.000241554 20 1 0.000100726 -0.000095401 -0.000088601 21 1 0.000173638 -0.000065251 -0.000545140 22 1 0.000101435 0.000051187 0.000160994 23 1 -0.000002566 0.000284668 0.000103696 24 6 0.000051665 0.000049063 0.000029893 25 6 0.000067702 0.000078155 0.000055377 26 6 0.000092671 -0.000085686 -0.000050041 27 6 0.000074090 0.000035445 0.000024398 28 1 0.000081294 0.000144791 0.000075798 29 6 0.000091610 -0.000121965 -0.000078849 30 1 0.000110347 -0.000173994 -0.000092424 31 6 0.000090635 -0.000025764 -0.000020492 32 1 0.000070056 0.000064636 0.000040457 33 1 0.000108572 -0.000229880 -0.000140948 34 1 -0.000672981 -0.000499507 -0.000066026 35 17 -0.000777856 -0.000465972 -0.000450186 36 1 0.000218210 0.000261898 0.000212320 37 8 0.000088942 0.000014985 -0.000005359 38 6 0.000120198 0.000042600 -0.000015484 39 1 0.000105633 0.000122709 -0.000003324 40 1 0.000205489 0.000032800 -0.000050045 41 1 0.000094080 -0.000004584 0.000001257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777856 RMS 0.000185612 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 40 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09987 NET REACTION COORDINATE UP TO THIS POINT = 2.19708 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.329735 -0.408286 0.127862 2 6 0 3.000367 -0.229354 -0.244453 3 6 0 2.154456 -1.336684 -0.242614 4 6 0 2.623576 -2.609578 0.054228 5 6 0 3.960070 -2.772524 0.396721 6 6 0 4.808019 -1.670418 0.458106 7 6 0 2.451877 1.089393 -0.708736 8 8 0 3.122199 2.175435 -0.067086 9 6 0 2.176433 3.238049 0.068377 10 6 0 0.874045 2.538873 0.431745 11 6 0 0.926900 1.279840 -0.446722 12 6 0 0.303641 0.056703 0.197926 13 8 0 0.809207 -1.145255 -0.494511 14 1 0 4.984084 0.451024 0.162383 15 1 0 1.946014 -3.450671 0.038295 16 1 0 4.330493 -3.758756 0.640356 17 1 0 -0.007362 3.148189 0.247113 18 1 0 0.889115 2.264314 1.487720 19 1 0 2.549323 3.916938 0.831609 20 1 0 0.443291 1.470961 -1.401759 21 1 0 5.838080 -1.794896 0.761993 22 1 0 2.079057 3.784112 -0.877322 23 1 0 0.673232 -0.030746 1.221828 24 6 0 -1.194938 -0.009898 0.225578 25 6 0 -1.814404 -0.670914 1.291271 26 6 0 -2.004289 0.520859 -0.773054 27 6 0 -3.187215 -0.803944 1.355417 28 1 0 -1.204616 -1.095407 2.078233 29 6 0 -3.390306 0.402186 -0.723722 30 1 0 -1.567747 1.042556 -1.612639 31 6 0 -3.988720 -0.268661 0.342681 32 1 0 -3.660094 -1.320119 2.179166 33 1 0 -3.985971 0.834862 -1.512156 34 1 0 -0.187573 -2.510757 -0.605482 35 17 0 -0.893738 -3.621123 -0.734724 36 1 0 2.622621 1.163522 -1.789426 37 8 0 -5.325760 -0.448602 0.485049 38 6 0 -6.193353 0.054774 -0.527244 39 1 0 -7.197496 -0.228108 -0.226075 40 1 0 -6.126878 1.141806 -0.598462 41 1 0 -5.965378 -0.389694 -1.497470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392068 0.000000 3 C 2.393953 1.393466 0.000000 4 C 2.786051 2.428301 1.388686 0.000000 5 C 2.408020 2.792820 2.393873 1.389268 0.000000 6 C 1.389530 2.416166 2.764739 2.411831 1.391914 7 C 2.543480 1.501831 2.488288 3.780738 4.290814 8 O 2.858629 2.414397 3.647233 4.812451 5.039786 9 C 4.235092 3.577655 4.585344 5.864714 6.278229 10 C 4.551910 3.555499 4.136926 5.450681 6.142940 11 C 3.841770 2.572517 2.897370 4.272848 5.131585 12 C 4.053462 2.747701 2.358203 3.537203 4.627474 13 O 3.650286 2.388009 1.381952 2.395265 3.656533 14 H 1.080638 2.136249 3.371456 3.866649 3.390396 15 H 3.866038 3.401248 2.142731 1.080177 2.155173 16 H 3.389439 3.874119 3.373604 2.139561 1.081307 17 H 5.610093 4.549272 5.002737 6.333318 7.128656 18 H 4.563975 3.698133 4.190743 5.368247 5.999232 19 H 4.729978 4.307329 5.376840 6.573069 6.850418 20 H 4.579929 3.281626 3.486340 4.850189 5.797363 21 H 2.144741 3.393592 3.845553 3.390821 2.148512 22 H 4.863347 4.166203 5.160532 6.484100 6.939083 23 H 3.835272 2.757714 2.458473 3.437660 4.359065 24 C 5.539880 4.227254 3.632906 4.622634 5.851110 25 C 6.258828 5.073011 4.306727 4.998436 6.209793 26 C 6.464891 5.088106 4.585520 5.648112 6.912909 27 C 7.626793 6.416846 5.600979 6.222436 7.475165 28 H 5.908055 4.881270 4.089977 4.587414 5.684556 29 C 7.809039 6.439662 5.830911 6.770724 8.084689 30 H 6.317799 4.935318 4.625208 5.803768 7.010644 31 C 8.322399 7.013816 6.262736 7.020368 8.333997 32 H 8.299196 7.171154 6.298753 6.757409 7.959490 33 H 8.566565 7.179732 6.635676 7.616025 8.932895 34 H 5.036293 3.936763 2.644848 2.889212 4.275029 35 Cl 6.192821 5.187342 3.840875 3.743951 5.055663 36 H 3.010118 2.114176 2.977051 4.199446 4.696857 37 O 9.662183 8.360899 7.567814 8.249083 9.572619 38 C 10.553623 9.202456 8.467768 9.229037 10.580138 39 H 11.534071 10.197880 9.417443 10.109571 11.460942 40 H 10.595805 9.236450 8.651592 9.543026 10.865491 41 H 10.422638 9.054300 8.270620 9.005875 10.381731 6 7 8 9 10 6 C 0.000000 7 C 3.811756 0.000000 8 O 4.231832 1.428472 0.000000 9 C 5.583026 2.301412 1.428976 0.000000 10 C 5.761508 2.427188 2.331333 1.522201 0.000000 11 C 4.958409 1.558998 2.401156 2.379336 1.536119 12 C 4.831155 2.550177 3.536032 3.693926 2.557577 13 O 4.144125 2.781709 4.069349 4.625960 3.799336 14 H 2.149178 2.752896 2.548110 3.957177 4.617801 15 H 3.396559 4.628837 5.748702 6.692755 6.097422 16 H 2.149977 5.371573 6.097136 7.343188 7.186841 17 H 6.815525 3.346662 3.292282 2.192939 1.087306 18 H 5.648011 2.940592 2.722495 2.149390 1.091189 19 H 6.038191 3.221361 2.041733 1.087409 2.205790 20 H 5.690185 2.158771 3.074765 2.878833 2.165115 21 H 1.081142 4.684927 4.881281 6.262531 6.597898 22 H 6.243596 2.725605 2.081458 1.096364 2.171711 23 H 4.513121 2.854009 3.539205 3.778238 2.695830 24 C 6.232727 3.921816 4.847576 4.684016 3.289290 25 C 6.749048 5.029896 5.858061 5.718587 4.274257 26 C 7.261197 4.492747 5.432944 5.056635 3.716009 27 C 8.091954 6.296412 7.121019 6.838340 5.340546 28 H 6.253577 5.090234 5.832849 5.852337 4.498861 29 C 8.538439 5.882480 6.781467 6.297470 4.907670 30 H 7.231778 4.120268 5.066334 4.654555 3.518639 31 C 8.908471 6.665664 7.530384 7.097983 5.615752 32 H 8.648335 7.176483 7.953869 7.700478 6.205136 33 H 9.353749 6.492777 7.376411 6.800634 5.504740 34 H 5.176228 4.465247 5.762365 6.252310 5.263234 35 Cl 6.143136 5.777783 7.083330 7.557722 6.513928 36 H 4.225942 1.096603 2.059126 2.820315 3.143677 37 O 10.207205 8.017617 8.863319 8.369462 6.882254 38 C 11.179329 8.708810 9.564959 8.974481 7.552385 39 H 12.111183 9.750855 10.597094 9.998575 8.557961 40 H 11.340058 8.579624 9.321812 8.589755 7.212909 41 H 11.024092 8.582539 9.550389 9.049943 7.686097 11 12 13 14 15 11 C 0.000000 12 C 1.516604 0.000000 13 O 2.428419 1.476404 0.000000 14 H 4.185533 4.697159 4.517656 0.000000 15 H 4.863287 3.876150 2.625101 4.946563 0.000000 16 H 6.176863 5.564981 4.529654 4.286944 2.478535 17 H 2.201132 3.107479 4.432883 5.674188 6.885073 18 H 2.170872 2.622956 3.944716 4.670472 5.989901 19 H 3.349727 4.510660 5.514743 4.288179 7.434714 20 H 1.087428 2.139770 2.793130 4.909747 5.343630 21 H 5.919010 5.863157 5.224021 2.476489 4.291096 22 H 2.790028 4.266361 5.104676 4.541987 7.293705 23 H 2.136830 1.092072 2.050960 4.465195 3.836223 24 C 2.572471 1.500313 2.413329 6.196511 4.662571 25 C 3.786926 2.492176 3.208948 6.982304 4.841253 26 C 3.045392 2.546523 3.281658 7.051048 5.660055 27 C 4.951344 3.777112 4.417026 8.352748 5.923683 28 H 4.069467 2.671657 3.267564 6.660476 4.431149 29 C 4.414213 3.822831 4.481408 8.421281 6.625819 30 H 2.763861 2.784267 3.418573 6.813744 5.938113 31 C 5.213860 4.307108 4.948678 9.003425 6.740839 32 H 5.890296 4.640275 5.210929 9.051308 6.367969 33 H 5.046728 4.683021 5.286795 9.133089 7.480517 34 H 3.954223 2.734704 1.694249 6.008977 2.418695 35 Cl 5.236134 3.978688 3.014572 7.206661 2.948017 36 H 2.166068 3.248427 3.208695 3.145429 5.008906 37 O 6.553737 5.659322 6.251614 10.354048 7.879765 38 C 7.225322 6.537339 7.104716 11.205699 8.880162 39 H 8.266100 7.518507 8.063530 12.206679 9.698380 40 H 7.056761 6.569875 7.304159 11.158385 9.309559 41 H 7.169024 6.509549 6.889978 11.106423 8.620805 16 17 18 19 20 16 H 0.000000 17 H 8.165630 0.000000 18 H 6.988454 1.767487 0.000000 19 H 7.881968 2.732993 2.432680 0.000000 20 H 6.828654 2.394778 3.029398 3.925061 0.000000 21 H 2.478782 7.672573 6.441748 6.591344 6.667187 22 H 8.016680 2.453955 3.052731 1.777425 2.881220 23 H 5.254686 3.393951 2.320475 4.388188 3.031700 24 C 6.690020 3.374065 3.332915 5.459560 2.743166 25 C 6.907837 4.352150 3.995394 6.348369 4.115485 26 C 7.774464 3.454174 4.064790 5.902853 2.699742 27 C 8.109141 5.192221 5.103742 7.447749 5.094878 28 H 6.308593 4.774361 4.002517 6.385118 4.627330 29 C 8.876085 4.464008 5.164440 7.074725 4.037137 30 H 7.932076 3.213591 4.140180 5.584504 2.066948 31 C 9.026554 5.247400 5.614299 7.778451 5.070708 32 H 8.494962 6.086136 5.832801 8.234047 6.119715 33 H 9.741571 4.927052 5.899920 7.596216 4.476067 34 H 4.850004 5.725649 5.323726 7.132397 4.109272 35 Cl 5.403922 6.897336 6.538822 8.433885 5.306778 36 H 5.748869 3.873396 3.867359 3.802169 2.234789 37 O 10.209038 6.424863 6.854920 9.010825 6.366059 38 C 11.254228 6.959549 7.687880 9.653868 6.842178 39 H 12.087627 7.957469 8.633803 10.644275 7.915219 40 H 11.614939 6.495310 7.405157 9.220788 6.627273 41 H 11.042003 7.145498 7.933423 9.822007 6.673997 21 22 23 24 25 21 H 0.000000 22 H 6.924084 0.000000 23 H 5.477164 4.575578 0.000000 24 C 7.275802 5.131271 2.117312 0.000000 25 C 7.752675 6.301515 2.569624 1.398707 0.000000 26 C 8.319966 5.228135 3.384219 1.390689 2.391195 27 C 9.098906 7.332735 3.939382 2.424091 1.380733 28 H 7.198704 6.582364 2.322336 2.147267 1.082287 29 C 9.601959 6.432336 4.526029 2.427061 2.774024 30 H 8.278664 4.621255 3.769373 2.150741 3.380756 31 C 9.953452 7.398060 4.750085 2.808183 2.406093 32 H 9.615046 8.266386 4.621330 3.407372 2.148580 33 H 10.421101 6.773895 5.471026 3.394585 3.852566 34 H 6.220204 6.696034 3.198516 2.821301 3.103106 35 Cl 7.133907 7.980936 4.378847 3.748846 3.695404 36 H 5.059758 2.827522 3.780746 4.473355 5.704650 37 O 11.248134 8.637316 6.058494 4.162148 3.609576 38 C 12.240865 9.080929 7.086364 5.055203 4.796751 39 H 13.166523 10.128004 8.005232 6.023480 5.610356 40 H 12.394970 8.625365 7.136514 5.131228 5.045243 41 H 12.099644 9.083951 7.182936 5.086279 5.008667 26 27 28 29 30 26 C 0.000000 27 C 2.772148 0.000000 28 H 3.373667 2.130285 0.000000 29 C 1.391963 2.412222 3.856291 0.000000 30 H 1.080574 3.852479 4.280805 2.126492 0.000000 31 C 2.409600 1.398061 3.383325 1.394758 3.376933 32 H 3.853115 1.081024 2.467804 3.386130 4.933349 33 H 2.138209 3.398039 4.934853 1.078728 2.429206 34 H 3.538252 3.969406 3.199987 4.330902 3.942750 35 Cl 4.288450 4.191089 3.793232 4.734975 4.793217 36 H 4.780619 6.893123 5.891459 6.153913 4.195839 37 O 3.681691 2.336061 4.465470 2.435354 4.554833 38 C 4.222075 3.649476 5.744469 2.831320 4.852837 39 H 5.275371 4.349145 6.478940 3.890967 5.935589 40 H 4.172745 4.030534 6.033116 2.837527 4.671625 41 H 4.128452 4.003593 5.995710 2.802990 4.626420 31 32 33 34 35 31 C 0.000000 32 H 2.141550 0.000000 33 H 2.158284 4.286723 0.000000 34 H 4.513837 4.607633 5.142280 0.000000 35 Cl 4.688146 4.630130 5.479243 1.322227 0.000000 36 H 7.092732 7.835222 6.622566 4.774855 6.030755 37 O 1.356585 2.530616 2.726012 5.642934 5.585298 38 C 2.392025 3.953782 2.539906 6.531268 6.452999 39 H 3.259045 4.414848 3.619089 7.381968 7.176952 40 H 2.728899 4.456603 2.347879 6.972561 7.077416 41 H 2.703327 4.438206 2.327617 6.219130 6.061802 36 37 38 39 40 36 H 0.000000 37 O 8.423119 0.000000 38 C 8.974620 1.425077 0.000000 39 H 10.040687 2.014376 1.085831 0.000000 40 H 8.830209 2.084510 1.091388 1.778078 0.000000 41 H 8.732207 2.083978 1.091267 1.777828 1.783197 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4162338 0.1607432 0.1234454 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1927.8461551066 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1927.7548482036 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54129 LenP2D= 110020. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.82D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002116 -0.001220 0.000524 Rot= 1.000000 -0.000488 0.000057 0.000134 Ang= -0.06 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26338107. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 2923 512. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2944. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 2956 1919. Error on total polarization charges = 0.01928 SCF Done: E(RB3LYP) = -1383.69810911 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.47183742D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.50704 -19.17539 -19.16735 -19.13730 -10.24691 Alpha occ. eigenvalues -- -10.24536 -10.24122 -10.23586 -10.22439 -10.22002 Alpha occ. eigenvalues -- -10.18985 -10.18943 -10.18767 -10.18668 -10.18556 Alpha occ. eigenvalues -- -10.18296 -10.18221 -10.18177 -10.18140 -10.17896 Alpha occ. eigenvalues -- -10.17790 -10.17715 -9.44056 -7.20047 -7.19419 Alpha occ. eigenvalues -- -7.19413 -1.08014 -1.07721 -1.04935 -0.87500 Alpha occ. eigenvalues -- -0.86558 -0.82609 -0.82044 -0.78807 -0.77834 Alpha occ. eigenvalues -- -0.76362 -0.75182 -0.73566 -0.70995 -0.67161 Alpha occ. eigenvalues -- -0.63809 -0.63076 -0.62076 -0.60250 -0.59633 Alpha occ. eigenvalues -- -0.56374 -0.54947 -0.54471 -0.52094 -0.50961 Alpha occ. eigenvalues -- -0.49887 -0.48982 -0.48257 -0.47727 -0.47653 Alpha occ. eigenvalues -- -0.46402 -0.45582 -0.45460 -0.44355 -0.44003 Alpha occ. eigenvalues -- -0.43515 -0.42387 -0.41910 -0.39976 -0.39786 Alpha occ. eigenvalues -- -0.39237 -0.38420 -0.38090 -0.36967 -0.36847 Alpha occ. eigenvalues -- -0.35755 -0.34973 -0.34526 -0.33792 -0.33683 Alpha occ. eigenvalues -- -0.32775 -0.32086 -0.31816 -0.31235 -0.27197 Alpha occ. eigenvalues -- -0.26942 -0.26247 -0.24794 -0.23645 Alpha virt. eigenvalues -- -0.02809 -0.02600 -0.02045 -0.01038 0.03596 Alpha virt. eigenvalues -- 0.04685 0.04882 0.05604 0.05795 0.06209 Alpha virt. eigenvalues -- 0.07233 0.07600 0.08014 0.08810 0.09193 Alpha virt. eigenvalues -- 0.09913 0.10124 0.10621 0.10917 0.11417 Alpha virt. eigenvalues -- 0.11726 0.11921 0.12448 0.12582 0.13202 Alpha virt. eigenvalues -- 0.13604 0.14174 0.14721 0.15337 0.15729 Alpha virt. eigenvalues -- 0.16825 0.17191 0.17832 0.17943 0.18680 Alpha virt. eigenvalues -- 0.19182 0.19524 0.20020 0.20224 0.20532 Alpha virt. eigenvalues -- 0.20824 0.21292 0.21691 0.22160 0.22755 Alpha virt. eigenvalues -- 0.23127 0.23436 0.23804 0.24256 0.24722 Alpha virt. eigenvalues -- 0.25092 0.25419 0.26417 0.26658 0.26884 Alpha virt. eigenvalues -- 0.27915 0.28286 0.28951 0.29413 0.29570 Alpha virt. eigenvalues -- 0.30169 0.30899 0.31583 0.31716 0.31859 Alpha virt. eigenvalues -- 0.32498 0.32617 0.33474 0.33870 0.34379 Alpha virt. eigenvalues -- 0.34662 0.34913 0.35769 0.35942 0.36291 Alpha virt. eigenvalues -- 0.36442 0.36884 0.37236 0.37855 0.38493 Alpha virt. eigenvalues -- 0.38743 0.38907 0.39599 0.39819 0.39987 Alpha virt. eigenvalues -- 0.40120 0.40767 0.41203 0.41366 0.41864 Alpha virt. eigenvalues -- 0.41976 0.42446 0.42562 0.43118 0.43508 Alpha virt. eigenvalues -- 0.43701 0.43844 0.44171 0.44839 0.45136 Alpha virt. eigenvalues -- 0.45415 0.45766 0.46150 0.46506 0.46646 Alpha virt. eigenvalues -- 0.47139 0.47470 0.48366 0.48854 0.49056 Alpha virt. eigenvalues -- 0.49441 0.49950 0.50217 0.50805 0.51381 Alpha virt. eigenvalues -- 0.52168 0.52919 0.53204 0.53479 0.54179 Alpha virt. eigenvalues -- 0.54921 0.55640 0.57415 0.58153 0.58765 Alpha virt. eigenvalues -- 0.59575 0.60143 0.61052 0.61340 0.61605 Alpha virt. eigenvalues -- 0.62240 0.62705 0.63146 0.63368 0.64045 Alpha virt. eigenvalues -- 0.64430 0.64804 0.65309 0.66042 0.66702 Alpha virt. eigenvalues -- 0.66880 0.67085 0.67551 0.68245 0.69154 Alpha virt. eigenvalues -- 0.70206 0.70325 0.71002 0.71139 0.71972 Alpha virt. eigenvalues -- 0.72400 0.72956 0.73564 0.74081 0.74533 Alpha virt. eigenvalues -- 0.75102 0.76508 0.76796 0.77854 0.78447 Alpha virt. eigenvalues -- 0.78900 0.79354 0.79706 0.81228 0.81417 Alpha virt. eigenvalues -- 0.81873 0.82688 0.82815 0.83397 0.84247 Alpha virt. eigenvalues -- 0.84597 0.85508 0.86693 0.87070 0.87279 Alpha virt. eigenvalues -- 0.87653 0.87788 0.88217 0.89336 0.89655 Alpha virt. eigenvalues -- 0.90626 0.91136 0.92438 0.93238 0.93807 Alpha virt. eigenvalues -- 0.94720 0.94820 0.95696 0.95880 0.96624 Alpha virt. eigenvalues -- 0.97193 0.97476 0.97749 0.99225 0.99340 Alpha virt. eigenvalues -- 0.99640 1.00377 1.00630 1.01580 1.02204 Alpha virt. eigenvalues -- 1.02605 1.03396 1.04167 1.04398 1.04995 Alpha virt. eigenvalues -- 1.05618 1.06440 1.06969 1.07223 1.07535 Alpha virt. eigenvalues -- 1.07592 1.08087 1.09136 1.09890 1.10206 Alpha virt. eigenvalues -- 1.11378 1.12656 1.13085 1.13676 1.14021 Alpha virt. eigenvalues -- 1.14677 1.15237 1.16415 1.16766 1.17071 Alpha virt. eigenvalues -- 1.17260 1.18729 1.19029 1.19333 1.20056 Alpha virt. eigenvalues -- 1.20696 1.21469 1.22041 1.22783 1.23583 Alpha virt. eigenvalues -- 1.24096 1.24824 1.25801 1.25982 1.26913 Alpha virt. eigenvalues -- 1.27129 1.27853 1.28803 1.29251 1.30346 Alpha virt. eigenvalues -- 1.30701 1.31511 1.31880 1.32266 1.32876 Alpha virt. eigenvalues -- 1.33410 1.33968 1.34153 1.34387 1.35070 Alpha virt. eigenvalues -- 1.35555 1.36117 1.37470 1.37635 1.38089 Alpha virt. eigenvalues -- 1.38711 1.39602 1.39978 1.40626 1.40817 Alpha virt. eigenvalues -- 1.41404 1.41819 1.42421 1.42792 1.43391 Alpha virt. eigenvalues -- 1.43728 1.43985 1.44712 1.46166 1.46604 Alpha virt. eigenvalues -- 1.47148 1.47606 1.48715 1.48954 1.49285 Alpha virt. eigenvalues -- 1.50229 1.50963 1.51432 1.52322 1.52813 Alpha virt. eigenvalues -- 1.53410 1.53867 1.54466 1.55233 1.55506 Alpha virt. eigenvalues -- 1.56609 1.57027 1.57267 1.58283 1.59473 Alpha virt. eigenvalues -- 1.60615 1.61127 1.61701 1.63027 1.63490 Alpha virt. eigenvalues -- 1.63834 1.64787 1.65476 1.65825 1.66383 Alpha virt. eigenvalues -- 1.67500 1.67705 1.68410 1.69021 1.69930 Alpha virt. eigenvalues -- 1.70105 1.70941 1.73021 1.73559 1.74609 Alpha virt. eigenvalues -- 1.75221 1.75420 1.75667 1.77724 1.77895 Alpha virt. eigenvalues -- 1.78813 1.79575 1.80133 1.81065 1.82335 Alpha virt. eigenvalues -- 1.83205 1.84217 1.85088 1.86317 1.87275 Alpha virt. eigenvalues -- 1.88128 1.88484 1.89154 1.90561 1.91686 Alpha virt. eigenvalues -- 1.92877 1.94222 1.94926 1.95481 1.97120 Alpha virt. eigenvalues -- 1.98294 1.98718 1.99374 1.99910 2.01221 Alpha virt. eigenvalues -- 2.01848 2.02434 2.03138 2.04283 2.05717 Alpha virt. eigenvalues -- 2.06598 2.07242 2.07827 2.08428 2.08538 Alpha virt. eigenvalues -- 2.09664 2.10234 2.10730 2.11807 2.12681 Alpha virt. eigenvalues -- 2.13897 2.14186 2.15410 2.15915 2.16724 Alpha virt. eigenvalues -- 2.17350 2.18293 2.18926 2.19994 2.21059 Alpha virt. eigenvalues -- 2.22890 2.23531 2.23751 2.24427 2.24655 Alpha virt. eigenvalues -- 2.26587 2.27455 2.27681 2.28543 2.29171 Alpha virt. eigenvalues -- 2.31265 2.32201 2.33715 2.34731 2.35588 Alpha virt. eigenvalues -- 2.36009 2.37472 2.38356 2.39647 2.39974 Alpha virt. eigenvalues -- 2.41474 2.42224 2.42574 2.44273 2.45971 Alpha virt. eigenvalues -- 2.46779 2.47252 2.49151 2.49653 2.50505 Alpha virt. eigenvalues -- 2.53206 2.55211 2.55560 2.56059 2.57318 Alpha virt. eigenvalues -- 2.58022 2.58383 2.59961 2.61644 2.63153 Alpha virt. eigenvalues -- 2.63635 2.64442 2.64827 2.65907 2.66667 Alpha virt. eigenvalues -- 2.67313 2.68600 2.69314 2.69805 2.70992 Alpha virt. eigenvalues -- 2.71236 2.71911 2.72301 2.72844 2.74160 Alpha virt. eigenvalues -- 2.75037 2.75744 2.76163 2.76599 2.76929 Alpha virt. eigenvalues -- 2.78172 2.78397 2.78805 2.79015 2.79499 Alpha virt. eigenvalues -- 2.79932 2.80432 2.81014 2.81988 2.82483 Alpha virt. eigenvalues -- 2.83439 2.83916 2.85232 2.85909 2.86510 Alpha virt. eigenvalues -- 2.86773 2.87009 2.87409 2.88360 2.89182 Alpha virt. eigenvalues -- 2.89480 2.89825 2.91511 2.91796 2.93141 Alpha virt. eigenvalues -- 2.93222 2.94492 2.94984 2.95631 2.95895 Alpha virt. eigenvalues -- 2.96213 2.98176 2.98885 2.99445 3.00394 Alpha virt. eigenvalues -- 3.00736 3.01743 3.01939 3.02388 3.02731 Alpha virt. eigenvalues -- 3.03599 3.03887 3.04225 3.04846 3.04970 Alpha virt. eigenvalues -- 3.05430 3.05602 3.06469 3.07168 3.07722 Alpha virt. eigenvalues -- 3.08225 3.08798 3.09492 3.09778 3.11064 Alpha virt. eigenvalues -- 3.12068 3.12346 3.12721 3.13832 3.14163 Alpha virt. eigenvalues -- 3.14523 3.14965 3.16281 3.16433 3.17169 Alpha virt. eigenvalues -- 3.17323 3.17748 3.18673 3.19069 3.19487 Alpha virt. eigenvalues -- 3.20367 3.20640 3.21642 3.22227 3.23021 Alpha virt. eigenvalues -- 3.23695 3.23883 3.24637 3.25580 3.25651 Alpha virt. eigenvalues -- 3.26478 3.27055 3.27419 3.28473 3.29494 Alpha virt. eigenvalues -- 3.29830 3.29891 3.30327 3.30975 3.31102 Alpha virt. eigenvalues -- 3.31404 3.31912 3.32480 3.32532 3.34169 Alpha virt. eigenvalues -- 3.34602 3.34887 3.35069 3.35629 3.36653 Alpha virt. eigenvalues -- 3.37212 3.37655 3.38693 3.39123 3.39546 Alpha virt. eigenvalues -- 3.40123 3.40705 3.41207 3.42193 3.42961 Alpha virt. eigenvalues -- 3.43147 3.44308 3.45059 3.45418 3.46482 Alpha virt. eigenvalues -- 3.47152 3.47434 3.48203 3.48337 3.48955 Alpha virt. eigenvalues -- 3.49436 3.50522 3.50745 3.51979 3.52151 Alpha virt. eigenvalues -- 3.52854 3.53082 3.54690 3.55226 3.55722 Alpha virt. eigenvalues -- 3.56041 3.57065 3.57525 3.58191 3.59164 Alpha virt. eigenvalues -- 3.59471 3.59990 3.60525 3.61385 3.62161 Alpha virt. eigenvalues -- 3.62668 3.63464 3.64581 3.65812 3.66287 Alpha virt. eigenvalues -- 3.67214 3.67663 3.68540 3.68645 3.69453 Alpha virt. eigenvalues -- 3.70413 3.71237 3.72393 3.72910 3.73489 Alpha virt. eigenvalues -- 3.74608 3.74953 3.76322 3.76591 3.77376 Alpha virt. eigenvalues -- 3.77787 3.78178 3.78901 3.79349 3.79998 Alpha virt. eigenvalues -- 3.80657 3.80918 3.81593 3.81866 3.82737 Alpha virt. eigenvalues -- 3.83212 3.83443 3.84234 3.84988 3.85962 Alpha virt. eigenvalues -- 3.86049 3.87129 3.87553 3.87656 3.88587 Alpha virt. eigenvalues -- 3.89459 3.90100 3.90801 3.91908 3.92437 Alpha virt. eigenvalues -- 3.93020 3.93512 3.93668 3.95388 3.96066 Alpha virt. eigenvalues -- 3.96368 3.97069 3.98230 3.98288 3.99262 Alpha virt. eigenvalues -- 4.00168 4.01056 4.01423 4.01767 4.04231 Alpha virt. eigenvalues -- 4.04573 4.05546 4.06249 4.06556 4.07421 Alpha virt. eigenvalues -- 4.07854 4.08346 4.08790 4.09949 4.10635 Alpha virt. eigenvalues -- 4.11452 4.11933 4.12516 4.13445 4.13557 Alpha virt. eigenvalues -- 4.13923 4.14803 4.15555 4.16364 4.17119 Alpha virt. eigenvalues -- 4.17858 4.18974 4.19675 4.20585 4.21333 Alpha virt. eigenvalues -- 4.21471 4.22579 4.23097 4.23453 4.23922 Alpha virt. eigenvalues -- 4.24758 4.25070 4.25479 4.26013 4.26618 Alpha virt. eigenvalues -- 4.27071 4.27479 4.28812 4.29621 4.30318 Alpha virt. eigenvalues -- 4.31386 4.32337 4.32537 4.33517 4.34083 Alpha virt. eigenvalues -- 4.34287 4.35919 4.36595 4.37668 4.38350 Alpha virt. eigenvalues -- 4.40032 4.40907 4.41277 4.42536 4.43034 Alpha virt. eigenvalues -- 4.44391 4.46289 4.46960 4.47357 4.48866 Alpha virt. eigenvalues -- 4.49926 4.50514 4.51573 4.52039 4.52604 Alpha virt. eigenvalues -- 4.54682 4.55364 4.56367 4.57173 4.57766 Alpha virt. eigenvalues -- 4.58276 4.59266 4.60020 4.60641 4.62643 Alpha virt. eigenvalues -- 4.63771 4.65055 4.65596 4.67356 4.67780 Alpha virt. eigenvalues -- 4.68483 4.70336 4.71346 4.71605 4.72257 Alpha virt. eigenvalues -- 4.73191 4.73515 4.73856 4.74393 4.75062 Alpha virt. eigenvalues -- 4.75318 4.75574 4.76616 4.76645 4.78384 Alpha virt. eigenvalues -- 4.79453 4.79669 4.80738 4.83216 4.84547 Alpha virt. eigenvalues -- 4.85684 4.86745 4.88613 4.89984 4.92186 Alpha virt. eigenvalues -- 4.92787 4.93945 4.94251 4.96372 4.97138 Alpha virt. eigenvalues -- 4.98093 4.98505 4.99633 5.00116 5.01334 Alpha virt. eigenvalues -- 5.02056 5.03192 5.04223 5.04526 5.05836 Alpha virt. eigenvalues -- 5.06730 5.08692 5.10076 5.11064 5.12905 Alpha virt. eigenvalues -- 5.14954 5.15574 5.16694 5.17854 5.18240 Alpha virt. eigenvalues -- 5.19043 5.20236 5.20993 5.23305 5.23964 Alpha virt. eigenvalues -- 5.25812 5.26325 5.27413 5.28623 5.30106 Alpha virt. eigenvalues -- 5.31822 5.33071 5.33896 5.34221 5.35470 Alpha virt. eigenvalues -- 5.36392 5.38005 5.38634 5.40712 5.41129 Alpha virt. eigenvalues -- 5.42335 5.42747 5.45075 5.48001 5.48969 Alpha virt. eigenvalues -- 5.49384 5.52550 5.53951 5.54342 5.55599 Alpha virt. eigenvalues -- 5.56016 5.57510 5.57790 5.57827 5.61934 Alpha virt. eigenvalues -- 5.63331 5.63886 5.66743 5.68227 5.70323 Alpha virt. eigenvalues -- 5.72380 5.73046 5.73769 5.76429 5.78346 Alpha virt. eigenvalues -- 5.80151 5.81989 5.84323 5.85511 5.87431 Alpha virt. eigenvalues -- 5.88015 5.89067 5.92152 5.97182 5.99283 Alpha virt. eigenvalues -- 6.05116 6.05582 6.09015 6.10892 6.12084 Alpha virt. eigenvalues -- 6.15557 6.26233 6.28377 6.34940 6.36502 Alpha virt. eigenvalues -- 6.37006 6.43954 6.49624 6.70271 6.75402 Alpha virt. eigenvalues -- 6.78766 6.81427 6.85051 6.88045 6.93198 Alpha virt. eigenvalues -- 6.93567 7.04474 7.06409 7.16435 7.30479 Alpha virt. eigenvalues -- 7.36358 7.39043 7.40515 7.48835 7.49354 Alpha virt. eigenvalues -- 8.04986 8.06084 8.11086 8.14422 8.47007 Alpha virt. eigenvalues -- 10.70885 10.74659 11.14585 22.59864 22.71024 Alpha virt. eigenvalues -- 22.98911 23.03635 23.12003 23.15964 23.20005 Alpha virt. eigenvalues -- 23.20697 23.22325 23.22925 23.26701 23.28770 Alpha virt. eigenvalues -- 23.30910 23.41259 23.50071 23.57966 24.01380 Alpha virt. eigenvalues -- 24.04273 26.18746 44.33518 44.43049 44.52795 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.378196 0.191487 -0.036123 -0.116772 0.040473 0.410221 2 C 0.191487 5.551996 0.420320 0.025404 -0.100076 0.001423 3 C -0.036123 0.420320 5.038436 0.378756 0.000909 -0.059033 4 C -0.116772 0.025404 0.378756 5.170618 0.377170 -0.001162 5 C 0.040473 -0.100076 0.000909 0.377170 5.025874 0.433598 6 C 0.410221 0.001423 -0.059033 -0.001162 0.433598 4.994394 7 C -0.113383 0.186747 -0.078877 0.005520 -0.008650 0.010239 8 O 0.030289 -0.104422 -0.006168 -0.000254 0.000253 0.000153 9 C -0.002011 0.001256 0.000324 -0.000112 0.000018 -0.000059 10 C 0.000148 0.008290 0.003398 0.000824 -0.000156 0.000167 11 C 0.070046 0.094024 -0.080505 -0.009288 0.004133 -0.004852 12 C -0.030129 -0.060876 -0.020649 0.005975 -0.002052 0.003330 13 O 0.005311 -0.085795 0.282695 -0.050085 0.010357 -0.000884 14 H 0.439340 -0.052252 0.003725 -0.001678 0.009620 -0.032390 15 H -0.001878 0.007272 -0.048412 0.421667 -0.025858 0.008161 16 H 0.004226 0.000878 0.003152 -0.023730 0.412459 -0.027983 17 H -0.000253 -0.000878 -0.000101 0.000018 -0.000003 0.000007 18 H 0.000317 -0.001877 0.000692 -0.000062 0.000002 -0.000008 19 H -0.000514 0.001659 0.000002 0.000008 -0.000003 -0.000003 20 H -0.001944 -0.004058 0.006083 0.000356 -0.000062 0.000102 21 H -0.038144 0.010633 -0.000454 0.007161 -0.034317 0.424676 22 H -0.000086 -0.002947 0.000126 -0.000003 -0.000003 0.000017 23 H -0.006257 -0.013197 0.015946 0.009964 -0.002382 0.001010 24 C -0.000099 0.003821 0.007244 -0.002289 0.000010 0.000014 25 C -0.000103 0.000659 -0.005657 0.000499 0.000060 0.000029 26 C -0.000258 -0.004528 0.008852 0.000489 -0.000098 0.000022 27 C -0.000004 -0.000079 -0.000002 0.000049 0.000003 -0.000000 28 H -0.000046 -0.000067 -0.000278 0.000469 -0.000019 0.000012 29 C -0.000001 -0.000027 0.000013 -0.000003 -0.000000 0.000000 30 H -0.000025 -0.000124 0.000165 0.000030 -0.000002 0.000001 31 C -0.000000 -0.000013 0.000080 0.000001 -0.000000 0.000000 32 H -0.000000 0.000000 -0.000000 -0.000001 -0.000000 0.000000 33 H 0.000000 0.000001 -0.000005 0.000000 0.000000 -0.000000 34 H -0.000164 0.000442 0.000181 0.000940 0.000085 0.000021 35 Cl -0.000095 0.001944 0.005787 -0.014617 -0.001137 0.000080 36 H -0.008889 -0.059441 0.004590 0.000120 -0.000182 0.000769 37 O -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 40 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 41 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 7 8 9 10 11 12 1 C -0.113383 0.030289 -0.002011 0.000148 0.070046 -0.030129 2 C 0.186747 -0.104422 0.001256 0.008290 0.094024 -0.060876 3 C -0.078877 -0.006168 0.000324 0.003398 -0.080505 -0.020649 4 C 0.005520 -0.000254 -0.000112 0.000824 -0.009288 0.005975 5 C -0.008650 0.000253 0.000018 -0.000156 0.004133 -0.002052 6 C 0.010239 0.000153 -0.000059 0.000167 -0.004852 0.003330 7 C 4.996515 0.326646 -0.035897 -0.062789 0.069945 0.069019 8 O 0.326646 8.050125 0.292256 -0.061669 -0.085324 0.014825 9 C -0.035897 0.292256 4.714123 0.294318 -0.078243 0.010396 10 C -0.062789 -0.061669 0.294318 5.007362 0.304148 -0.004876 11 C 0.069945 -0.085324 -0.078243 0.304148 5.501852 0.085207 12 C 0.069019 0.014825 0.010396 -0.004876 0.085207 5.008406 13 O 0.015190 0.000029 -0.000032 0.002625 -0.023044 0.219119 14 H -0.010338 0.016449 -0.000124 0.000166 0.004239 -0.001152 15 H -0.000519 0.000009 -0.000002 0.000014 0.000058 -0.000784 16 H 0.000192 0.000000 0.000000 0.000000 -0.000011 0.000010 17 H 0.013031 0.005490 -0.022309 0.409913 -0.037142 -0.001448 18 H 0.005935 0.005102 -0.029630 0.412633 -0.051757 -0.001388 19 H 0.000890 -0.034669 0.398619 -0.013812 0.013975 -0.000401 20 H -0.018761 0.003045 0.002722 -0.031300 0.399996 -0.017128 21 H -0.000293 -0.000102 -0.000002 -0.000003 -0.000061 0.000058 22 H 0.012507 -0.046130 0.435912 -0.071435 -0.030329 0.002067 23 H 0.008464 0.001676 0.000668 0.000223 -0.096046 0.464346 24 C 0.004757 0.000298 -0.000149 0.006351 -0.018103 0.247289 25 C -0.000802 0.000076 0.000065 0.000176 0.014984 -0.078945 26 C 0.000038 -0.000029 0.000038 -0.001407 -0.035209 -0.108458 27 C 0.000116 0.000001 -0.000003 0.000278 -0.001764 0.005519 28 H -0.000166 0.000002 0.000002 -0.000009 0.000577 -0.005419 29 C -0.000044 0.000001 -0.000017 0.000242 0.000369 0.013922 30 H -0.000115 0.000039 0.000038 -0.000756 -0.000446 -0.002087 31 C -0.000017 -0.000000 0.000002 -0.000015 -0.000106 -0.008864 32 H 0.000000 0.000000 0.000000 -0.000003 0.000013 -0.000153 33 H -0.000002 0.000000 -0.000000 -0.000009 0.000077 -0.000265 34 H 0.000246 -0.000000 0.000004 -0.000043 -0.000275 -0.002475 35 Cl 0.000351 0.000000 0.000001 -0.000002 -0.000789 0.003205 36 H 0.463396 -0.045476 0.000750 0.007335 -0.102679 0.013714 37 O 0.000000 0.000000 0.000000 0.000001 -0.000002 0.000014 38 C -0.000000 0.000000 0.000000 -0.000000 0.000002 0.000008 39 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 40 H -0.000000 0.000000 -0.000000 -0.000001 0.000003 -0.000006 41 H 0.000000 -0.000000 0.000000 0.000000 -0.000002 0.000009 13 14 15 16 17 18 1 C 0.005311 0.439340 -0.001878 0.004226 -0.000253 0.000317 2 C -0.085795 -0.052252 0.007272 0.000878 -0.000878 -0.001877 3 C 0.282695 0.003725 -0.048412 0.003152 -0.000101 0.000692 4 C -0.050085 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0.000043 35 Cl -0.012024 0.004015 0.008201 -0.000379 0.000273 -0.000038 36 H 0.000026 0.000016 -0.000000 -0.000002 0.000012 -0.000001 37 O 0.002173 0.018538 -0.055384 -0.000154 -0.102672 -0.000053 38 C -0.001052 -0.006000 0.002108 0.000028 -0.011071 -0.000111 39 H 0.000172 0.000603 -0.001381 0.000000 -0.001538 0.000002 40 H -0.000287 -0.002432 0.002720 -0.000001 0.008035 -0.000034 41 H -0.000525 -0.003019 0.003131 -0.000003 0.007871 -0.000007 31 32 33 34 35 36 1 C -0.000000 -0.000000 0.000000 -0.000164 -0.000095 -0.008889 2 C -0.000013 0.000000 0.000001 0.000442 0.001944 -0.059441 3 C 0.000080 -0.000000 -0.000005 0.000181 0.005787 0.004590 4 C 0.000001 -0.000001 0.000000 0.000940 -0.014617 0.000120 5 C -0.000000 -0.000000 0.000000 0.000085 -0.001137 -0.000182 6 C 0.000000 0.000000 -0.000000 0.000021 0.000080 0.000769 7 C -0.000017 0.000000 -0.000002 0.000246 0.000351 0.463396 8 O -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.045476 9 C 0.000002 0.000000 -0.000000 0.000004 0.000001 0.000750 10 C -0.000015 -0.000003 -0.000009 -0.000043 -0.000002 0.007335 11 C -0.000106 0.000013 0.000077 -0.000275 -0.000789 -0.102679 12 C -0.008864 -0.000153 -0.000265 -0.002475 0.003205 0.013714 13 O 0.000530 -0.000005 -0.000012 0.061379 -0.040602 0.000122 14 H 0.000000 -0.000000 -0.000000 0.000004 -0.000001 0.000556 15 H 0.000000 0.000000 0.000000 -0.002019 0.018815 0.000067 16 H 0.000000 0.000000 -0.000000 -0.000017 -0.000026 -0.000002 17 H -0.000071 0.000001 0.000016 0.000001 -0.000001 -0.000083 18 H 0.000029 -0.000003 -0.000000 -0.000004 0.000002 0.000574 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.001695 20 H 0.000186 0.000000 -0.000017 0.000057 0.000043 -0.007507 21 H 0.000000 0.000000 -0.000000 -0.000000 0.000001 0.000010 22 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.010119 23 H 0.000362 -0.000051 0.000003 0.000649 -0.000117 0.000448 24 C -0.162553 0.016576 0.009735 0.002887 0.000877 0.000016 25 C 0.055160 -0.041730 -0.000195 -0.001864 -0.012024 0.000026 26 C 0.219304 -0.009315 -0.039077 0.002554 0.004015 0.000016 27 C 0.287388 0.443440 0.005242 0.000317 0.008201 -0.000000 28 H 0.016426 -0.007555 0.000011 0.000114 -0.000379 -0.000002 29 C 0.045772 0.025242 0.450180 -0.000374 0.000273 0.000012 30 H 0.000913 0.000059 -0.002162 0.000043 -0.000038 -0.000001 31 C 5.113686 -0.085162 -0.050589 0.000029 -0.000599 -0.000000 32 H -0.085162 0.513771 0.000058 0.000020 -0.000125 0.000000 33 H -0.050589 0.000058 0.492522 -0.000000 -0.000005 0.000000 34 H 0.000029 0.000020 -0.000000 0.334305 0.344941 0.000026 35 Cl -0.000599 -0.000125 -0.000005 0.344941 17.005639 -0.000008 36 H -0.000000 0.000000 0.000000 0.000026 -0.000008 0.635980 37 O 0.389329 0.012187 -0.010756 0.000001 -0.000028 -0.000000 38 C -0.066400 -0.000465 0.003866 0.000000 -0.000022 0.000000 39 H 0.004228 -0.000269 -0.000730 -0.000000 0.000000 0.000000 40 H -0.010162 0.000190 0.002847 0.000000 0.000000 0.000000 41 H -0.008383 0.000197 0.002181 -0.000001 0.000006 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 2 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 0.000000 4 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 0.000000 -0.000000 0.000000 10 C 0.000001 -0.000000 0.000000 -0.000001 0.000000 11 C -0.000002 0.000002 -0.000000 0.000003 -0.000002 12 C 0.000014 0.000008 -0.000000 -0.000006 0.000009 13 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 0.000000 -0.000000 0.000001 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 0.000000 0.000001 -0.000001 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.003098 0.001143 -0.000098 0.000357 0.000325 25 C 0.002173 -0.001052 0.000172 -0.000287 -0.000525 26 C 0.018538 -0.006000 0.000603 -0.002432 -0.003019 27 C -0.055384 0.002108 -0.001381 0.002720 0.003131 28 H -0.000154 0.000028 0.000000 -0.000001 -0.000003 29 C -0.102672 -0.011071 -0.001538 0.008035 0.007871 30 H -0.000053 -0.000111 0.000002 -0.000034 -0.000007 31 C 0.389329 -0.066400 0.004228 -0.010162 -0.008383 32 H 0.012187 -0.000465 -0.000269 0.000190 0.000197 33 H -0.010756 0.003866 -0.000730 0.002847 0.002181 34 H 0.000001 0.000000 -0.000000 0.000000 -0.000001 35 Cl -0.000028 -0.000022 0.000000 0.000000 0.000006 36 H -0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.916965 0.250105 -0.029293 -0.043975 -0.044795 38 C 0.250105 4.746301 0.405475 0.408820 0.408664 39 H -0.029293 0.405475 0.537332 -0.021813 -0.020895 40 H -0.043975 0.408820 -0.021813 0.581112 -0.042829 41 H -0.044795 0.408664 -0.020895 -0.042829 0.580976 Mulliken charges: 1 1 C -0.212879 2 C -0.017599 3 C 0.154788 4 C -0.185983 5 C -0.140024 6 C -0.162073 7 C 0.140909 8 O -0.362524 9 C 0.017078 10 C -0.210327 11 C 0.092331 12 C 0.181119 13 O -0.349060 14 H 0.143942 15 H 0.127243 16 H 0.151612 17 H 0.089506 18 H 0.078188 19 H 0.097926 20 H 0.077392 21 H 0.148120 22 H 0.077569 23 H 0.100923 24 C -0.053463 25 C -0.140695 26 C -0.185850 27 C -0.200656 28 H 0.136072 29 C -0.209425 30 H 0.142169 31 C 0.259508 32 H 0.133083 33 H 0.137086 34 H 0.257987 35 Cl -0.323567 36 H 0.087316 37 O -0.299104 38 C -0.141397 39 H 0.128204 40 H 0.117455 41 H 0.117100 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.068937 2 C -0.017599 3 C 0.154788 4 C -0.058740 5 C 0.011588 6 C -0.013954 7 C 0.228226 8 O -0.362524 9 C 0.192573 10 C -0.042632 11 C 0.169723 12 C 0.282041 13 O -0.349060 24 C -0.053463 25 C -0.004623 26 C -0.043681 27 C -0.067573 29 C -0.072339 31 C 0.259508 35 Cl -0.065580 37 O -0.299104 38 C 0.221363 Electronic spatial extent (au): = 8586.5186 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7281 Y= 5.2316 Z= -0.3580 Tot= 5.5213 Quadrupole moment (field-independent basis, Debye-Ang): XX= -123.4455 YY= -141.7573 ZZ= -134.9266 XY= -10.9364 XZ= 8.4642 YZ= -8.0694 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.9310 YY= -8.3808 ZZ= -1.5501 XY= -10.9364 XZ= 8.4642 YZ= -8.0694 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -151.5550 YYY= 205.1028 ZZZ= 10.4815 XYY= 20.0312 XXY= 45.7987 XXZ= -33.6129 XZZ= -20.8166 YZZ= 60.1338 YYZ= 20.0561 XYZ= 2.2083 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6907.1164 YYYY= -3024.9025 ZZZZ= -520.3522 XXXY= -237.1434 XXXZ= 327.9242 YYYX= -65.6931 YYYZ= -61.2704 ZZZX= -32.8682 ZZZY= -37.1837 XXYY= -1822.2825 XXZZ= -1433.4560 YYZZ= -602.7151 XXYZ= -58.1041 YYXZ= 17.2331 ZZXY= 30.0817 N-N= 1.927754848204D+03 E-N=-7.101364976288D+03 KE= 1.378383954666D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 415.983 5.809 341.659 19.912 -35.696 290.868 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54129 LenP2D= 110020. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072000 -0.000026378 -0.000222542 2 6 0.000041672 0.000010571 0.000048502 3 6 0.000014112 0.000033755 0.000192829 4 6 0.000033458 0.000014772 0.000206397 5 6 0.000052631 0.000011252 -0.000040691 6 6 0.000117342 -0.000056547 -0.000272515 7 6 0.000050445 0.000074971 0.000137108 8 8 -0.000110189 0.000000030 0.000379482 9 6 -0.000080328 0.000041272 0.000168186 10 6 -0.000157497 0.000055198 -0.000095781 11 6 0.000019548 -0.000002413 -0.000022130 12 6 0.000024577 0.000049739 0.000109863 13 8 -0.000005436 -0.000036516 0.000320991 14 1 0.000126644 -0.000072888 -0.000384033 15 1 -0.000030896 0.000087743 0.000381693 16 1 0.000065875 -0.000009191 -0.000048532 17 1 -0.000112881 0.000038973 -0.000302369 18 1 -0.000393180 0.000101535 -0.000109170 19 1 -0.000248511 0.000034692 0.000225370 20 1 0.000086608 -0.000124916 -0.000070346 21 1 0.000155678 -0.000063073 -0.000514994 22 1 0.000132173 0.000014459 0.000157729 23 1 -0.000005060 0.000225670 0.000104718 24 6 0.000034936 0.000037465 0.000043689 25 6 0.000038945 0.000075903 0.000070875 26 6 0.000074100 -0.000084003 -0.000027589 27 6 0.000042265 0.000039799 0.000036104 28 1 0.000041536 0.000143883 0.000100218 29 6 0.000071735 -0.000115695 -0.000062804 30 1 0.000089939 -0.000160331 -0.000063714 31 6 0.000064908 -0.000029680 -0.000014469 32 1 0.000034500 0.000074169 0.000053354 33 1 0.000092590 -0.000214668 -0.000119900 34 1 -0.000521783 -0.000357426 -0.000067225 35 17 -0.000577823 -0.000224642 -0.000387297 36 1 0.000187110 0.000241564 0.000210792 37 8 0.000060155 -0.000003366 -0.000017737 38 6 0.000092937 0.000036145 -0.000025074 39 1 0.000079014 0.000121429 -0.000014361 40 1 0.000185218 0.000023388 -0.000052615 41 1 0.000060936 -0.000006646 -0.000012011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577823 RMS 0.000159583 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 40 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09985 NET REACTION COORDINATE UP TO THIS POINT = 2.29693 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.332625 -0.409475 0.121088 2 6 0 3.001112 -0.229108 -0.243322 3 6 0 2.154397 -1.336034 -0.236899 4 6 0 2.624018 -2.608790 0.060128 5 6 0 3.962062 -2.772889 0.395443 6 6 0 4.811771 -1.671657 0.449554 7 6 0 2.453064 1.091204 -0.704066 8 8 0 3.119914 2.175281 -0.054756 9 6 0 2.174097 3.238787 0.073535 10 6 0 0.868854 2.540620 0.428394 11 6 0 0.927183 1.279561 -0.447202 12 6 0 0.304443 0.057984 0.200969 13 8 0 0.808702 -1.146834 -0.485018 14 1 0 4.988356 0.449025 0.150510 15 1 0 1.944806 -3.448728 0.049687 16 1 0 4.332709 -3.759103 0.638800 17 1 0 -0.011196 3.149819 0.236904 18 1 0 0.876421 2.267683 1.484899 19 1 0 2.542019 3.917892 0.839012 20 1 0 0.445700 1.466647 -1.404113 21 1 0 5.843793 -1.796908 0.746400 22 1 0 2.083531 3.784509 -0.873078 23 1 0 0.673184 -0.024300 1.225703 24 6 0 -1.193901 -0.009004 0.227384 25 6 0 -1.813540 -0.668586 1.293684 26 6 0 -2.002281 0.518256 -0.773738 27 6 0 -3.186243 -0.802655 1.356777 28 1 0 -1.203748 -1.090897 2.081829 29 6 0 -3.388190 0.398592 -0.725480 30 1 0 -1.565084 1.037680 -1.614410 31 6 0 -3.987038 -0.269625 0.342321 32 1 0 -3.659455 -1.317622 2.181064 33 1 0 -3.983329 0.828367 -1.515873 34 1 0 -0.201777 -2.519898 -0.607525 35 17 0 -0.909778 -3.625792 -0.746293 36 1 0 2.628296 1.170921 -1.783651 37 8 0 -5.324202 -0.448912 0.484354 38 6 0 -6.190678 0.055758 -0.528146 39 1 0 -7.195460 -0.224355 -0.226620 40 1 0 -6.121315 1.142574 -0.600196 41 1 0 -5.963840 -0.389986 -1.498051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392212 0.000000 3 C 2.394023 1.393648 0.000000 4 C 2.785685 2.428409 1.388768 0.000000 5 C 2.407969 2.793254 2.394173 1.389146 0.000000 6 C 1.389451 2.416508 2.765050 2.411667 1.391994 7 C 2.542768 1.501953 2.489765 3.781953 4.291528 8 O 2.860516 2.414695 3.646194 4.811075 5.039472 9 C 4.239260 3.579197 4.585385 5.864876 6.280183 10 C 4.560177 3.559371 4.138078 5.452765 6.148366 11 C 3.843545 2.572709 2.896829 4.272693 5.132533 12 C 4.056002 2.748061 2.357402 3.537223 4.629238 13 O 3.650904 2.388996 1.381396 2.393715 3.655537 14 H 1.080681 2.136377 3.371624 3.866328 3.390281 15 H 3.865726 3.401116 2.142320 1.080247 2.155372 16 H 3.389400 3.874553 3.373894 2.139558 1.081305 17 H 5.617007 4.552116 5.003714 6.335391 7.133750 18 H 4.579574 3.706079 4.193398 5.372527 6.009614 19 H 4.737910 4.310431 5.376949 6.573504 6.854183 20 H 4.577583 3.279200 3.483828 4.847500 5.794556 21 H 2.144671 3.393874 3.845898 3.390733 2.148632 22 H 4.861717 4.165053 5.160398 6.483615 6.938119 23 H 3.841880 2.760295 2.460456 3.441498 4.365867 24 C 5.542036 4.227073 3.631482 4.622052 5.852458 25 C 6.262385 5.073106 4.304962 4.997797 6.212287 26 C 6.464707 5.086633 4.583073 5.645918 6.911730 27 C 7.629869 6.416591 5.598815 6.221138 7.476915 28 H 5.912721 4.881583 4.088243 4.587272 5.688461 29 C 7.809010 6.438141 5.828199 6.768173 8.083376 30 H 6.315789 4.933030 4.622401 5.800810 7.007802 31 C 8.323779 7.012764 6.260187 7.018361 8.334108 32 H 8.303106 7.171168 6.296646 6.756294 7.962020 33 H 8.565454 7.177748 6.632653 7.612809 8.930365 34 H 5.054262 3.954600 2.662790 2.904957 4.290397 35 Cl 6.211267 5.204374 3.858968 3.764614 5.076005 36 H 3.005066 2.114636 2.983596 4.205443 4.699045 37 O 9.663738 8.359945 7.565490 8.247378 9.573060 38 C 10.553571 9.200613 8.465352 9.227391 10.579811 39 H 11.534813 10.196587 9.415718 10.108902 11.461775 40 H 10.593110 9.231876 8.646553 9.538847 10.862626 41 H 10.423013 9.053762 8.269902 9.005683 10.382056 6 7 8 9 10 6 C 0.000000 7 C 3.811527 0.000000 8 O 4.232687 1.428816 0.000000 9 C 5.586697 2.301000 1.429012 0.000000 10 C 5.769777 2.427549 2.331133 1.522177 0.000000 11 C 4.960230 1.558772 2.400917 2.380028 1.536341 12 C 4.834197 2.550138 3.532027 3.691796 2.556123 13 O 4.144084 2.785807 4.069800 4.627090 3.799376 14 H 2.148930 2.751436 2.552091 3.963427 4.628422 15 H 3.396670 4.630059 5.746413 6.691487 6.096998 16 H 2.150057 5.372321 6.096622 7.345039 7.192293 17 H 6.822966 3.346027 3.292209 2.193196 1.087327 18 H 5.663684 2.943038 2.722560 2.149176 1.091217 19 H 6.045371 3.221672 2.041930 1.087430 2.205667 20 H 5.687497 2.158827 3.078043 2.882929 2.165770 21 H 1.081145 4.684238 4.882586 6.267188 6.607972 22 H 6.241987 2.723787 2.081672 1.096399 2.171757 23 H 4.521515 2.852425 3.530470 3.771998 2.693103 24 C 6.235533 3.921531 4.843522 4.681370 3.285719 25 C 6.753774 5.029092 5.851909 5.714681 4.271179 26 C 7.261093 4.492574 5.431349 5.055818 3.711940 27 C 8.096076 6.295677 7.115346 6.834707 5.336965 28 H 6.260038 5.088717 5.824686 5.847157 4.496381 29 C 8.538501 5.882212 6.779522 6.296362 4.903278 30 H 7.229436 4.120328 5.067136 4.655696 3.515101 31 C 8.910457 6.664960 7.526221 7.095124 5.611112 32 H 8.653620 7.175604 7.947270 7.696289 6.201892 33 H 9.352370 6.492709 7.375982 6.800753 5.500516 34 H 5.193515 4.483030 5.777879 6.266664 5.275246 35 Cl 6.163183 5.793146 7.097118 7.569997 6.524421 36 H 4.223153 1.096615 2.059006 2.816293 3.140837 37 O 10.209519 8.016868 8.858901 8.366146 6.877091 38 C 11.180061 8.707317 9.560523 8.970126 7.544965 39 H 12.113030 9.749495 10.592201 9.993600 8.550280 40 H 11.338176 8.575161 9.314736 8.582650 7.202430 41 H 11.024956 8.583042 9.548733 9.047867 7.680193 11 12 13 14 15 11 C 0.000000 12 C 1.516634 0.000000 13 O 2.429580 1.475277 0.000000 14 H 4.188100 4.700479 4.518869 0.000000 15 H 4.862013 3.874365 2.622090 4.946296 0.000000 16 H 6.177794 5.566757 4.528305 4.286798 2.479006 17 H 2.201459 3.108112 4.433354 5.683069 6.884897 18 H 2.170709 2.618855 3.942599 4.690002 5.989877 19 H 3.350050 4.506965 5.514426 4.300191 7.432818 20 H 1.087431 2.140228 2.794064 4.907967 5.340577 21 H 5.921352 5.867071 5.224091 2.476100 4.291389 22 H 2.791644 4.266816 5.108221 4.539956 7.293179 23 H 2.136160 1.092163 2.050613 4.472224 3.837544 24 C 2.571859 1.500073 2.410932 6.199678 4.659909 25 C 3.786492 2.491542 3.204474 6.987252 4.837549 26 C 3.044334 2.546150 3.279865 7.051811 5.656367 27 C 4.950781 3.776437 4.412511 8.357383 5.919277 28 H 4.068898 2.670618 3.262175 6.666596 4.427455 29 C 4.413160 3.822285 4.478846 8.422377 6.621450 30 H 2.762657 2.783979 3.417966 6.812418 5.934341 31 C 5.212762 4.306288 4.945008 9.006162 6.736401 32 H 5.889854 4.639563 5.205918 9.056976 6.363341 33 H 5.045668 4.682524 5.284661 9.133010 7.475781 34 H 3.966880 2.748708 1.709204 6.027155 2.429500 35 Cl 5.246558 3.992724 3.027651 7.224706 2.968768 36 H 2.166029 3.252328 3.220149 3.135601 5.016915 37 O 6.552498 5.658524 6.248143 10.356960 7.875678 38 C 7.222755 6.535917 7.102071 11.206518 8.877016 39 H 8.263640 7.517386 8.061287 12.208237 9.696256 40 H 7.051488 6.565711 7.299300 11.156584 9.304015 41 H 7.167836 6.509894 6.889585 11.107309 8.619633 16 17 18 19 20 16 H 0.000000 17 H 8.170938 0.000000 18 H 6.998854 1.767349 0.000000 19 H 7.885614 2.733382 2.431990 0.000000 20 H 6.825746 2.394735 3.028790 3.928710 0.000000 21 H 2.478943 7.681835 6.460732 6.600699 6.664451 22 H 8.015651 2.454133 3.052529 1.777429 2.887381 23 H 5.261686 3.394279 2.315528 4.379834 3.031601 24 C 6.691482 3.372987 3.324287 5.454512 2.743651 25 C 6.910612 4.352636 3.986744 6.341404 4.116004 26 C 7.773234 3.451223 4.055720 5.899928 2.699894 27 C 8.111148 5.192022 5.093980 7.440741 5.095415 28 H 6.313004 4.775940 3.995433 6.376780 4.627472 29 C 8.874682 4.460888 5.154240 7.071102 4.037325 30 H 7.929064 3.209838 4.132744 5.584192 2.066758 31 C 9.026769 5.245096 5.603272 7.772425 5.070881 32 H 8.497888 6.086672 5.823506 8.226177 6.120289 33 H 9.738788 4.923333 5.890114 7.594131 4.476180 34 H 4.863180 5.735422 5.334949 7.146049 4.116591 35 Cl 5.424014 6.905290 6.549945 8.446021 5.310648 36 H 5.751385 3.868539 3.867217 3.798901 2.235001 37 O 10.209660 6.421848 6.843151 9.004010 6.366117 38 C 11.254182 6.953022 7.673908 9.645994 6.841011 39 H 12.088924 7.950695 8.619444 10.635426 7.914120 40 H 11.612414 6.485624 7.387950 9.210161 6.623971 41 H 11.042464 7.139627 7.921514 9.816788 6.673688 21 22 23 24 25 21 H 0.000000 22 H 6.922030 0.000000 23 H 5.486991 4.571759 0.000000 24 C 7.279775 5.132574 2.117282 0.000000 25 C 7.759342 6.301751 2.569732 1.398569 0.000000 26 C 8.320558 5.231839 3.383821 1.390585 2.391328 27 C 9.105089 7.333815 3.939314 2.423806 1.380677 28 H 7.207611 6.580825 2.322381 2.146988 1.082297 29 C 9.602925 6.436299 4.525562 2.426724 2.774061 30 H 8.276459 4.626773 3.768805 2.150704 3.380840 31 C 9.956963 7.400338 4.749550 2.807623 2.405900 32 H 9.622873 8.266886 4.621380 3.407095 2.148509 33 H 10.420282 6.779289 5.470503 3.394267 3.852592 34 H 6.237366 6.711088 3.217808 2.825946 3.104792 35 Cl 7.154276 7.993030 4.400601 3.756319 3.704506 36 H 5.054561 2.820772 3.782489 4.477239 5.708211 37 O 11.252106 8.639386 6.057932 4.161603 3.609435 38 C 12.242767 9.082130 7.084843 5.053989 4.796152 39 H 13.169731 10.128601 8.004050 6.022558 5.610145 40 H 12.394260 8.624023 7.131670 5.127419 5.042222 41 H 12.101124 9.087199 7.183499 5.086708 5.009630 26 27 28 29 30 26 C 0.000000 27 C 2.772303 0.000000 28 H 3.373617 2.130510 0.000000 29 C 1.391902 2.412379 3.856339 0.000000 30 H 1.080589 3.852654 4.280606 2.126580 0.000000 31 C 2.409482 1.398040 3.383354 1.394752 3.376937 32 H 3.853248 1.081003 2.468147 3.386292 4.933503 33 H 2.138103 3.398191 4.934887 1.078711 2.429286 34 H 3.535509 3.964144 3.206028 4.322583 3.940658 35 Cl 4.285727 4.192291 3.809251 4.726376 4.788635 36 H 4.784155 6.896822 5.894261 6.157460 4.198908 37 O 3.681490 2.336049 4.465671 2.435181 4.554749 38 C 4.221005 3.649170 5.744237 2.830268 4.851830 39 H 5.274458 4.349183 6.479232 3.890017 5.934629 40 H 4.169691 4.028437 6.030266 2.835344 4.668926 41 H 4.128375 4.004421 5.997108 2.802266 4.626103 31 32 33 34 35 31 C 0.000000 32 H 2.141631 0.000000 33 H 2.158352 4.286899 0.000000 34 H 4.504902 4.601872 5.131872 0.000000 35 Cl 4.681717 4.632256 5.466124 1.320426 0.000000 36 H 7.096307 7.838852 6.625906 4.797367 6.050003 37 O 1.356586 2.530783 2.725856 5.632089 5.576218 38 C 2.391572 3.953869 2.538684 6.519758 6.441220 39 H 3.258790 4.415371 3.617759 7.370631 7.165866 40 H 2.727229 4.455190 2.346950 6.960940 7.065322 41 H 2.703554 4.439210 2.325323 6.207329 6.048069 36 37 38 39 40 36 H 0.000000 37 O 8.426739 0.000000 38 C 8.977426 1.425002 0.000000 39 H 10.043770 2.014327 1.085803 0.000000 40 H 8.829329 2.084338 1.091408 1.778157 0.000000 41 H 8.737437 2.083876 1.091265 1.777880 1.783166 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4157142 0.1607067 0.1233927 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1927.3471990808 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1927.2559543862 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54129 LenP2D= 110013. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.81D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001925 -0.000917 0.000723 Rot= 1.000000 -0.000540 0.000062 0.000126 Ang= -0.06 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26409267. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2953. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1600 337. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 549 161. Error on total polarization charges = 0.01929 SCF Done: E(RB3LYP) = -1383.69827565 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.47662340D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.50788 -19.17483 -19.16731 -19.13725 -10.24656 Alpha occ. eigenvalues -- -10.24528 -10.24110 -10.23578 -10.22435 -10.21996 Alpha occ. eigenvalues -- -10.18967 -10.18937 -10.18757 -10.18652 -10.18545 Alpha occ. eigenvalues -- -10.18291 -10.18217 -10.18165 -10.18134 -10.17891 Alpha occ. eigenvalues -- -10.17781 -10.17707 -9.44138 -7.20132 -7.19499 Alpha occ. eigenvalues -- -7.19492 -1.07987 -1.07720 -1.04921 -0.87496 Alpha occ. eigenvalues -- -0.86547 -0.82620 -0.82096 -0.78798 -0.77824 Alpha occ. eigenvalues -- -0.76361 -0.75170 -0.73554 -0.70985 -0.67144 Alpha occ. eigenvalues -- -0.63799 -0.63066 -0.62067 -0.60245 -0.59625 Alpha occ. eigenvalues -- -0.56359 -0.54936 -0.54464 -0.52080 -0.50941 Alpha occ. eigenvalues -- -0.49838 -0.48976 -0.48249 -0.47715 -0.47646 Alpha occ. eigenvalues -- -0.46392 -0.45589 -0.45460 -0.44358 -0.44003 Alpha occ. eigenvalues -- -0.43514 -0.42380 -0.41894 -0.39982 -0.39780 Alpha occ. eigenvalues -- -0.39232 -0.38432 -0.38083 -0.36952 -0.36835 Alpha occ. eigenvalues -- -0.35734 -0.34954 -0.34526 -0.33781 -0.33685 Alpha occ. eigenvalues -- -0.32773 -0.32132 -0.31866 -0.31233 -0.27196 Alpha occ. eigenvalues -- -0.26942 -0.26241 -0.24770 -0.23638 Alpha virt. eigenvalues -- -0.02802 -0.02601 -0.02026 -0.01024 0.03600 Alpha virt. eigenvalues -- 0.04684 0.04883 0.05603 0.05783 0.06189 Alpha virt. eigenvalues -- 0.07223 0.07568 0.08009 0.08807 0.09195 Alpha virt. eigenvalues -- 0.09917 0.10126 0.10621 0.10930 0.11421 Alpha virt. eigenvalues -- 0.11729 0.11904 0.12440 0.12592 0.13196 Alpha virt. eigenvalues -- 0.13603 0.14187 0.14728 0.15342 0.15737 Alpha virt. eigenvalues -- 0.16850 0.17200 0.17846 0.17964 0.18663 Alpha virt. eigenvalues -- 0.19184 0.19532 0.20025 0.20239 0.20532 Alpha virt. eigenvalues -- 0.20818 0.21290 0.21681 0.22159 0.22762 Alpha virt. eigenvalues -- 0.23133 0.23447 0.23824 0.24250 0.24736 Alpha virt. eigenvalues -- 0.25093 0.25424 0.26432 0.26657 0.26892 Alpha virt. eigenvalues -- 0.27940 0.28281 0.28945 0.29420 0.29600 Alpha virt. eigenvalues -- 0.30183 0.30893 0.31605 0.31735 0.31875 Alpha virt. eigenvalues -- 0.32506 0.32623 0.33467 0.33854 0.34394 Alpha virt. eigenvalues -- 0.34670 0.34929 0.35770 0.35922 0.36313 Alpha virt. eigenvalues -- 0.36458 0.36873 0.37238 0.37847 0.38499 Alpha virt. eigenvalues -- 0.38708 0.38905 0.39600 0.39817 0.39993 Alpha virt. eigenvalues -- 0.40126 0.40766 0.41188 0.41330 0.41846 Alpha virt. eigenvalues -- 0.41984 0.42451 0.42560 0.43121 0.43506 Alpha virt. eigenvalues -- 0.43701 0.43837 0.44154 0.44835 0.45117 Alpha virt. eigenvalues -- 0.45406 0.45746 0.46144 0.46497 0.46609 Alpha virt. eigenvalues -- 0.47145 0.47464 0.48348 0.48841 0.49069 Alpha virt. eigenvalues -- 0.49432 0.49940 0.50201 0.50828 0.51365 Alpha virt. eigenvalues -- 0.52165 0.52906 0.53165 0.53479 0.54189 Alpha virt. eigenvalues -- 0.54891 0.55573 0.57411 0.58154 0.58728 Alpha virt. eigenvalues -- 0.59564 0.60090 0.61026 0.61369 0.61588 Alpha virt. eigenvalues -- 0.62248 0.62706 0.63125 0.63387 0.64053 Alpha virt. eigenvalues -- 0.64393 0.64809 0.65265 0.66052 0.66674 Alpha virt. eigenvalues -- 0.66877 0.67086 0.67535 0.68216 0.69161 Alpha virt. eigenvalues -- 0.70189 0.70310 0.70992 0.71136 0.71976 Alpha virt. eigenvalues -- 0.72397 0.72915 0.73566 0.74101 0.74512 Alpha virt. eigenvalues -- 0.75097 0.76511 0.76836 0.77867 0.78445 Alpha virt. eigenvalues -- 0.78847 0.79332 0.79665 0.81198 0.81459 Alpha virt. eigenvalues -- 0.81886 0.82684 0.82848 0.83397 0.84259 Alpha virt. eigenvalues -- 0.84612 0.85508 0.86656 0.87063 0.87314 Alpha virt. eigenvalues -- 0.87647 0.87821 0.88252 0.89314 0.89654 Alpha virt. eigenvalues -- 0.90623 0.91120 0.92404 0.93262 0.93798 Alpha virt. eigenvalues -- 0.94717 0.94880 0.95724 0.95914 0.96590 Alpha virt. eigenvalues -- 0.97199 0.97480 0.97805 0.99222 0.99321 Alpha virt. eigenvalues -- 0.99668 1.00374 1.00659 1.01597 1.02238 Alpha virt. eigenvalues -- 1.02637 1.03371 1.04067 1.04421 1.05009 Alpha virt. eigenvalues -- 1.05614 1.06479 1.06965 1.07199 1.07525 Alpha virt. eigenvalues -- 1.07585 1.08071 1.09183 1.09889 1.10216 Alpha virt. eigenvalues -- 1.11346 1.12658 1.13029 1.13674 1.13949 Alpha virt. eigenvalues -- 1.14616 1.15262 1.16417 1.16769 1.17076 Alpha virt. eigenvalues -- 1.17217 1.18724 1.19000 1.19278 1.20053 Alpha virt. eigenvalues -- 1.20674 1.21453 1.22031 1.22775 1.23632 Alpha virt. eigenvalues -- 1.24079 1.24816 1.25826 1.25991 1.26885 Alpha virt. eigenvalues -- 1.27142 1.27851 1.28770 1.29236 1.30346 Alpha virt. eigenvalues -- 1.30692 1.31523 1.31900 1.32226 1.32872 Alpha virt. eigenvalues -- 1.33409 1.33988 1.34034 1.34410 1.34938 Alpha virt. eigenvalues -- 1.35581 1.36116 1.37454 1.37636 1.38092 Alpha virt. eigenvalues -- 1.38737 1.39634 1.39948 1.40626 1.40847 Alpha virt. eigenvalues -- 1.41395 1.41846 1.42420 1.42794 1.43412 Alpha virt. eigenvalues -- 1.43734 1.43987 1.44707 1.46206 1.46605 Alpha virt. eigenvalues -- 1.47130 1.47628 1.48724 1.48927 1.49264 Alpha virt. eigenvalues -- 1.50249 1.50949 1.51441 1.52322 1.52864 Alpha virt. eigenvalues -- 1.53472 1.53859 1.54513 1.55262 1.55532 Alpha virt. eigenvalues -- 1.56627 1.57064 1.57299 1.58275 1.59507 Alpha virt. eigenvalues -- 1.60641 1.61197 1.61741 1.63044 1.63490 Alpha virt. eigenvalues -- 1.63769 1.64864 1.65443 1.65702 1.66382 Alpha virt. eigenvalues -- 1.67492 1.67704 1.68402 1.68975 1.69968 Alpha virt. eigenvalues -- 1.70157 1.70904 1.73023 1.73514 1.74624 Alpha virt. eigenvalues -- 1.75226 1.75412 1.75702 1.77636 1.77811 Alpha virt. eigenvalues -- 1.78740 1.79506 1.80138 1.81041 1.82281 Alpha virt. eigenvalues -- 1.83167 1.84150 1.85086 1.86302 1.87282 Alpha virt. eigenvalues -- 1.87977 1.88444 1.89086 1.90480 1.91648 Alpha virt. eigenvalues -- 1.92876 1.94192 1.94925 1.95511 1.97120 Alpha virt. eigenvalues -- 1.98329 1.98697 1.99391 1.99867 2.01242 Alpha virt. eigenvalues -- 2.01825 2.02428 2.03188 2.04295 2.05737 Alpha virt. eigenvalues -- 2.06503 2.07201 2.07751 2.08471 2.08567 Alpha virt. eigenvalues -- 2.09674 2.10173 2.10661 2.11692 2.12635 Alpha virt. eigenvalues -- 2.13889 2.14167 2.15406 2.15966 2.16737 Alpha virt. eigenvalues -- 2.17448 2.18274 2.18943 2.20007 2.21104 Alpha virt. eigenvalues -- 2.22912 2.23544 2.23689 2.24477 2.24689 Alpha virt. eigenvalues -- 2.26583 2.27494 2.27654 2.28446 2.29164 Alpha virt. eigenvalues -- 2.31395 2.32194 2.33719 2.34681 2.35596 Alpha virt. eigenvalues -- 2.35941 2.37338 2.38362 2.39688 2.39938 Alpha virt. eigenvalues -- 2.41444 2.42269 2.42575 2.44231 2.45944 Alpha virt. eigenvalues -- 2.46823 2.47262 2.49165 2.49587 2.50469 Alpha virt. eigenvalues -- 2.53241 2.55083 2.55431 2.56061 2.57280 Alpha virt. eigenvalues -- 2.58000 2.58405 2.59906 2.61589 2.63141 Alpha virt. eigenvalues -- 2.63562 2.64256 2.64826 2.65921 2.66664 Alpha virt. eigenvalues -- 2.67254 2.68582 2.69287 2.69803 2.71034 Alpha virt. eigenvalues -- 2.71189 2.71890 2.72356 2.72885 2.74164 Alpha virt. eigenvalues -- 2.74982 2.75703 2.76159 2.76630 2.76882 Alpha virt. eigenvalues -- 2.78153 2.78430 2.78771 2.79044 2.79491 Alpha virt. eigenvalues -- 2.79921 2.80439 2.81045 2.81913 2.82423 Alpha virt. eigenvalues -- 2.83472 2.83913 2.85246 2.85914 2.86468 Alpha virt. eigenvalues -- 2.86770 2.86999 2.87419 2.88376 2.89179 Alpha virt. eigenvalues -- 2.89482 2.89825 2.91540 2.91829 2.93095 Alpha virt. eigenvalues -- 2.93190 2.94481 2.95033 2.95618 2.95879 Alpha virt. eigenvalues -- 2.96215 2.98163 2.98912 2.99436 3.00412 Alpha virt. eigenvalues -- 3.00770 3.01730 3.01923 3.02436 3.02750 Alpha virt. eigenvalues -- 3.03615 3.03925 3.04213 3.04834 3.04984 Alpha virt. eigenvalues -- 3.05404 3.05653 3.06478 3.07162 3.07746 Alpha virt. eigenvalues -- 3.08248 3.08811 3.09496 3.09779 3.11062 Alpha virt. eigenvalues -- 3.12186 3.12396 3.12744 3.13839 3.14172 Alpha virt. eigenvalues -- 3.14589 3.14965 3.16256 3.16384 3.17184 Alpha virt. eigenvalues -- 3.17357 3.17708 3.18673 3.19076 3.19493 Alpha virt. eigenvalues -- 3.20368 3.20671 3.21648 3.22210 3.23073 Alpha virt. eigenvalues -- 3.23723 3.23849 3.24633 3.25556 3.25703 Alpha virt. eigenvalues -- 3.26495 3.27103 3.27460 3.28517 3.29537 Alpha virt. eigenvalues -- 3.29837 3.29875 3.30344 3.30991 3.31085 Alpha virt. eigenvalues -- 3.31423 3.31963 3.32502 3.32593 3.34163 Alpha virt. eigenvalues -- 3.34574 3.34903 3.35062 3.35653 3.36579 Alpha virt. eigenvalues -- 3.37164 3.37677 3.38639 3.39038 3.39459 Alpha virt. eigenvalues -- 3.40044 3.40703 3.41195 3.42164 3.42980 Alpha virt. eigenvalues -- 3.43160 3.44325 3.45047 3.45460 3.46468 Alpha virt. eigenvalues -- 3.47150 3.47433 3.48168 3.48328 3.48955 Alpha virt. eigenvalues -- 3.49438 3.50506 3.50711 3.51978 3.52127 Alpha virt. eigenvalues -- 3.52802 3.53069 3.54729 3.55194 3.55711 Alpha virt. eigenvalues -- 3.56060 3.57033 3.57521 3.58226 3.59218 Alpha virt. eigenvalues -- 3.59466 3.59977 3.60563 3.61373 3.62186 Alpha virt. eigenvalues -- 3.62630 3.63499 3.64612 3.65795 3.66296 Alpha virt. eigenvalues -- 3.67281 3.67637 3.68555 3.68681 3.69459 Alpha virt. eigenvalues -- 3.70429 3.71272 3.72381 3.72913 3.73528 Alpha virt. eigenvalues -- 3.74611 3.74954 3.76335 3.76649 3.77374 Alpha virt. eigenvalues -- 3.77760 3.78168 3.78941 3.79358 3.79976 Alpha virt. eigenvalues -- 3.80628 3.80942 3.81645 3.81825 3.82691 Alpha virt. eigenvalues -- 3.83214 3.83413 3.84226 3.84999 3.86017 Alpha virt. eigenvalues -- 3.86048 3.87133 3.87612 3.87705 3.88607 Alpha virt. eigenvalues -- 3.89409 3.90114 3.90765 3.91836 3.92447 Alpha virt. eigenvalues -- 3.93023 3.93428 3.93677 3.95375 3.96054 Alpha virt. eigenvalues -- 3.96312 3.97048 3.98224 3.98291 3.99247 Alpha virt. eigenvalues -- 4.00171 4.01070 4.01429 4.01847 4.04255 Alpha virt. eigenvalues -- 4.04610 4.05631 4.06218 4.06508 4.07488 Alpha virt. eigenvalues -- 4.07840 4.08343 4.08805 4.09957 4.10604 Alpha virt. eigenvalues -- 4.11479 4.11955 4.12532 4.13408 4.13558 Alpha virt. eigenvalues -- 4.13902 4.14776 4.15511 4.16431 4.17144 Alpha virt. eigenvalues -- 4.17890 4.18973 4.19641 4.20543 4.21305 Alpha virt. eigenvalues -- 4.21473 4.22545 4.23112 4.23479 4.23885 Alpha virt. eigenvalues -- 4.24770 4.25067 4.25488 4.26059 4.26627 Alpha virt. eigenvalues -- 4.27069 4.27502 4.28818 4.29650 4.30311 Alpha virt. eigenvalues -- 4.31382 4.32314 4.32540 4.33496 4.34021 Alpha virt. eigenvalues -- 4.34283 4.35906 4.36602 4.37636 4.38215 Alpha virt. eigenvalues -- 4.40052 4.40935 4.41283 4.42597 4.43023 Alpha virt. eigenvalues -- 4.44341 4.46331 4.46871 4.47359 4.48858 Alpha virt. eigenvalues -- 4.49971 4.50577 4.51482 4.52027 4.52630 Alpha virt. eigenvalues -- 4.54704 4.55302 4.56421 4.57176 4.57803 Alpha virt. eigenvalues -- 4.58233 4.59276 4.60035 4.60630 4.62550 Alpha virt. eigenvalues -- 4.63777 4.64992 4.65562 4.67399 4.67778 Alpha virt. eigenvalues -- 4.68478 4.70311 4.71307 4.71613 4.72246 Alpha virt. eigenvalues -- 4.73105 4.73468 4.73858 4.74354 4.75055 Alpha virt. eigenvalues -- 4.75351 4.75624 4.76600 4.76678 4.78368 Alpha virt. eigenvalues -- 4.79388 4.79714 4.80731 4.83192 4.84534 Alpha virt. eigenvalues -- 4.85591 4.86620 4.88560 4.90002 4.92203 Alpha virt. eigenvalues -- 4.92757 4.93913 4.94244 4.96315 4.97159 Alpha virt. eigenvalues -- 4.98096 4.98419 4.99604 5.00145 5.01351 Alpha virt. eigenvalues -- 5.02111 5.03151 5.04259 5.04552 5.05864 Alpha virt. eigenvalues -- 5.06723 5.08651 5.10034 5.11105 5.12943 Alpha virt. eigenvalues -- 5.14991 5.15563 5.16690 5.17879 5.18260 Alpha virt. eigenvalues -- 5.19087 5.20277 5.21025 5.23321 5.23954 Alpha virt. eigenvalues -- 5.25752 5.26319 5.27373 5.28551 5.30046 Alpha virt. eigenvalues -- 5.31771 5.33069 5.33905 5.34261 5.35470 Alpha virt. eigenvalues -- 5.36364 5.38005 5.38648 5.40703 5.41107 Alpha virt. eigenvalues -- 5.42356 5.42760 5.45117 5.48021 5.49002 Alpha virt. eigenvalues -- 5.49231 5.52463 5.54006 5.54329 5.55475 Alpha virt. eigenvalues -- 5.55994 5.57475 5.57795 5.57899 5.61897 Alpha virt. eigenvalues -- 5.63311 5.63877 5.66712 5.68224 5.70324 Alpha virt. eigenvalues -- 5.72391 5.72815 5.73718 5.76449 5.78343 Alpha virt. eigenvalues -- 5.80112 5.82085 5.84387 5.85227 5.87442 Alpha virt. eigenvalues -- 5.87903 5.89151 5.92183 5.97156 5.99182 Alpha virt. eigenvalues -- 6.05177 6.05555 6.09021 6.10904 6.12046 Alpha virt. eigenvalues -- 6.15409 6.26290 6.28436 6.34994 6.36540 Alpha virt. eigenvalues -- 6.37011 6.43874 6.49640 6.70295 6.75439 Alpha virt. eigenvalues -- 6.78794 6.81371 6.84937 6.88063 6.93191 Alpha virt. eigenvalues -- 6.93627 7.04350 7.06274 7.15645 7.30486 Alpha virt. eigenvalues -- 7.36486 7.38971 7.40514 7.48481 7.49330 Alpha virt. eigenvalues -- 8.04858 8.05917 8.10972 8.14178 8.46755 Alpha virt. eigenvalues -- 10.70763 10.74495 11.14158 22.59800 22.71083 Alpha virt. eigenvalues -- 22.98904 23.03682 23.11990 23.16060 23.19994 Alpha virt. eigenvalues -- 23.20688 23.22393 23.22949 23.26652 23.28766 Alpha virt. eigenvalues -- 23.30945 23.41245 23.49996 23.57999 24.01396 Alpha virt. eigenvalues -- 24.04338 26.19862 44.33521 44.42971 44.52917 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.382621 0.189426 -0.035015 -0.117657 0.041717 0.408835 2 C 0.189426 5.551951 0.422082 0.026297 -0.100879 0.002448 3 C -0.035015 0.422082 5.035235 0.379533 0.000345 -0.059049 4 C -0.117657 0.026297 0.379533 5.169093 0.376367 -0.001140 5 C 0.041717 -0.100879 0.000345 0.376367 5.027769 0.432530 6 C 0.408835 0.002448 -0.059049 -0.001140 0.432530 4.995763 7 C -0.115429 0.185010 -0.078996 0.005976 -0.008862 0.010503 8 O 0.029852 -0.104034 -0.006322 -0.000213 0.000240 0.000148 9 C -0.002008 0.001083 0.000331 -0.000105 0.000017 -0.000057 10 C 0.000192 0.008465 0.003260 0.000804 -0.000155 0.000168 11 C 0.070694 0.095842 -0.080021 -0.009497 0.004225 -0.004956 12 C -0.030214 -0.061563 -0.020088 0.006263 -0.002085 0.003348 13 O 0.005219 -0.085455 0.280880 -0.048902 0.010453 -0.000830 14 H 0.439764 -0.052628 0.003761 -0.001717 0.009715 -0.032566 15 H -0.001871 0.007302 -0.048445 0.421542 -0.025677 0.008158 16 H 0.004245 0.000859 0.003196 -0.023621 0.412370 -0.028072 17 H -0.000253 -0.000898 -0.000095 0.000019 -0.000003 0.000007 18 H 0.000278 -0.001852 0.000678 -0.000055 0.000001 -0.000006 19 H -0.000493 0.001657 0.000002 0.000007 -0.000003 -0.000002 20 H -0.001976 -0.004258 0.006140 0.000362 -0.000065 0.000105 21 H -0.038192 0.010710 -0.000464 0.007152 -0.034394 0.424764 22 H -0.000121 -0.003010 0.000128 -0.000002 -0.000003 0.000018 23 H -0.006261 -0.013111 0.015921 0.009810 -0.002386 0.001003 24 C -0.000131 0.004063 0.006989 -0.002312 0.000003 0.000019 25 C -0.000103 0.000638 -0.005764 0.000541 0.000067 0.000029 26 C -0.000253 -0.004458 0.008782 0.000451 -0.000099 0.000022 27 C -0.000004 -0.000078 0.000006 0.000049 0.000003 -0.000000 28 H -0.000046 -0.000069 -0.000273 0.000465 -0.000018 0.000011 29 C -0.000001 -0.000027 0.000019 -0.000003 -0.000000 0.000000 30 H -0.000025 -0.000118 0.000158 0.000030 -0.000002 0.000001 31 C -0.000000 -0.000012 0.000076 0.000001 -0.000000 0.000000 32 H -0.000000 0.000000 -0.000000 -0.000001 -0.000000 0.000000 33 H 0.000000 0.000001 -0.000005 0.000000 0.000000 -0.000000 34 H -0.000154 0.000392 0.000071 0.001114 0.000099 0.000019 35 Cl -0.000090 0.001840 0.005470 -0.013923 -0.001055 0.000076 36 H -0.009462 -0.059345 0.004446 0.000159 -0.000199 0.000796 37 O -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 38 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 40 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 41 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 7 8 9 10 11 12 1 C -0.115429 0.029852 -0.002008 0.000192 0.070694 -0.030214 2 C 0.185010 -0.104034 0.001083 0.008465 0.095842 -0.061563 3 C -0.078996 -0.006322 0.000331 0.003260 -0.080021 -0.020088 4 C 0.005976 -0.000213 -0.000105 0.000804 -0.009497 0.006263 5 C -0.008862 0.000240 0.000017 -0.000155 0.004225 -0.002085 6 C 0.010503 0.000148 -0.000057 0.000168 -0.004956 0.003348 7 C 5.001607 0.326734 -0.035630 -0.062889 0.064733 0.069941 8 O 0.326734 8.050540 0.292233 -0.061606 -0.085042 0.014695 9 C -0.035630 0.292233 4.713975 0.294482 -0.078193 0.010434 10 C -0.062889 -0.061606 0.294482 5.007246 0.304215 -0.004786 11 C 0.064733 -0.085042 -0.078193 0.304215 5.506654 0.083990 12 C 0.069941 0.014695 0.010434 -0.004786 0.083990 5.006919 13 O 0.014970 0.000030 -0.000045 0.002659 -0.023346 0.219770 14 H -0.010342 0.016289 -0.000116 0.000168 0.004306 -0.001158 15 H -0.000512 0.000009 -0.000002 0.000014 0.000059 -0.000755 16 H 0.000191 0.000000 0.000000 0.000000 -0.000011 0.000010 17 H 0.013006 0.005506 -0.022320 0.409817 -0.037052 -0.001480 18 H 0.006166 0.005016 -0.029752 0.412941 -0.052039 -0.001498 19 H 0.000680 -0.034508 0.398714 -0.013999 0.014082 -0.000395 20 H -0.018328 0.003033 0.002773 -0.031101 0.398926 -0.017049 21 H -0.000286 -0.000101 -0.000002 -0.000003 -0.000062 0.000058 22 H 0.013267 -0.046274 0.435891 -0.071454 -0.030911 0.002060 23 H 0.008931 0.001780 0.000703 0.000192 -0.096924 0.465272 24 C 0.004729 0.000329 -0.000163 0.006264 -0.017727 0.246807 25 C -0.000817 0.000076 0.000065 0.000105 0.015469 -0.079996 26 C 0.000018 -0.000031 0.000043 -0.001369 -0.035430 -0.107063 27 C 0.000114 0.000001 -0.000003 0.000282 -0.001798 0.005587 28 H -0.000168 0.000002 0.000002 -0.000012 0.000594 -0.005453 29 C -0.000049 0.000001 -0.000018 0.000246 0.000345 0.013883 30 H -0.000124 0.000040 0.000036 -0.000771 -0.000363 -0.002078 31 C -0.000017 -0.000000 0.000002 -0.000017 -0.000087 -0.008867 32 H 0.000000 0.000000 0.000000 -0.000003 0.000013 -0.000150 33 H -0.000002 0.000000 0.000000 -0.000009 0.000076 -0.000267 34 H 0.000236 -0.000000 0.000004 -0.000043 -0.000269 -0.002407 35 Cl 0.000336 0.000000 0.000001 -0.000002 -0.000780 0.003037 36 H 0.465884 -0.045778 0.000673 0.007252 -0.103875 0.013843 37 O 0.000000 0.000000 0.000000 0.000001 -0.000002 0.000014 38 C -0.000000 0.000000 0.000000 -0.000000 0.000002 0.000008 39 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 40 H -0.000000 0.000000 -0.000000 -0.000001 0.000003 -0.000006 41 H 0.000000 -0.000000 0.000000 0.000000 -0.000002 0.000009 13 14 15 16 17 18 1 C 0.005219 0.439764 -0.001871 0.004245 -0.000253 0.000278 2 C -0.085455 -0.052628 0.007302 0.000859 -0.000898 -0.001852 3 C 0.280880 0.003761 -0.048445 0.003196 -0.000095 0.000678 4 C -0.048902 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-0.000017 -0.000003 -0.000009 -0.000043 -0.000002 0.007252 11 C -0.000087 0.000013 0.000076 -0.000269 -0.000780 -0.103875 12 C -0.008867 -0.000150 -0.000267 -0.002407 0.003037 0.013843 13 O 0.000539 -0.000005 -0.000012 0.059089 -0.038787 0.000059 14 H 0.000000 -0.000000 -0.000000 0.000003 -0.000001 0.000460 15 H 0.000000 0.000000 0.000000 -0.001900 0.018350 0.000066 16 H 0.000000 0.000000 -0.000000 -0.000016 -0.000026 -0.000002 17 H -0.000071 0.000001 0.000016 0.000001 -0.000001 -0.000077 18 H 0.000029 -0.000003 -0.000000 -0.000004 0.000002 0.000562 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.001690 20 H 0.000184 0.000000 -0.000016 0.000059 0.000042 -0.007398 21 H 0.000000 0.000000 -0.000000 -0.000000 0.000001 0.000011 22 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.010186 23 H 0.000348 -0.000050 0.000003 0.000647 -0.000114 0.000463 24 C -0.162162 0.016578 0.009731 0.002847 0.000556 0.000002 25 C 0.054669 -0.041732 -0.000186 -0.001784 -0.011262 0.000025 26 C 0.218971 -0.009320 -0.039089 0.002528 0.003976 0.000005 27 C 0.287703 0.443440 0.005234 0.000298 0.007898 0.000000 28 H 0.016411 -0.007545 0.000011 0.000113 -0.000422 -0.000002 29 C 0.045938 0.025251 0.450230 -0.000376 0.000279 0.000011 30 H 0.000887 0.000059 -0.002158 0.000040 -0.000040 -0.000006 31 C 5.113632 -0.085169 -0.050603 0.000029 -0.000521 -0.000000 32 H -0.085169 0.513777 0.000058 0.000020 -0.000132 0.000000 33 H -0.050603 0.000058 0.492589 -0.000000 -0.000006 0.000000 34 H 0.000029 0.000020 -0.000000 0.335751 0.345655 0.000025 35 Cl -0.000521 -0.000132 -0.000006 0.345655 16.999753 -0.000008 36 H -0.000000 0.000000 0.000000 0.000025 -0.000008 0.635519 37 O 0.389353 0.012180 -0.010770 0.000001 -0.000029 -0.000000 38 C -0.066534 -0.000463 0.003850 0.000000 -0.000023 0.000000 39 H 0.004237 -0.000268 -0.000731 -0.000000 0.000000 0.000000 40 H -0.010094 0.000191 0.002834 0.000000 0.000000 0.000000 41 H -0.008499 0.000197 0.002200 -0.000001 0.000006 -0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 2 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000000 0.000000 0.000000 -0.000000 0.000000 4 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 7 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 0.000000 -0.000000 0.000000 10 C 0.000001 -0.000000 0.000000 -0.000001 0.000000 11 C -0.000002 0.000002 -0.000000 0.000003 -0.000002 12 C 0.000014 0.000008 -0.000000 -0.000006 0.000009 13 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000001 0.000000 -0.000000 0.000001 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 20 H -0.000000 0.000001 0.000000 0.000001 -0.000001 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 23 H -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.003105 0.001152 -0.000098 0.000360 0.000323 25 C 0.002178 -0.001063 0.000172 -0.000289 -0.000523 26 C 0.018554 -0.006018 0.000604 -0.002448 -0.003013 27 C -0.055393 0.002133 -0.001381 0.002739 0.003119 28 H -0.000154 0.000028 0.000000 -0.000001 -0.000003 29 C -0.102790 -0.011113 -0.001533 0.008059 0.007862 30 H -0.000053 -0.000112 0.000002 -0.000035 -0.000007 31 C 0.389353 -0.066534 0.004237 -0.010094 -0.008499 32 H 0.012180 -0.000463 -0.000268 0.000191 0.000197 33 H -0.010770 0.003850 -0.000731 0.002834 0.002200 34 H 0.000001 0.000000 -0.000000 0.000000 -0.000001 35 Cl -0.000029 -0.000023 0.000000 0.000000 0.000006 36 H -0.000000 0.000000 0.000000 0.000000 -0.000000 37 O 7.917119 0.250148 -0.029284 -0.044047 -0.044777 38 C 0.250148 4.746377 0.405481 0.408802 0.408722 39 H -0.029284 0.405481 0.537305 -0.021772 -0.020928 40 H -0.044047 0.408802 -0.021772 0.581148 -0.042863 41 H -0.044777 0.408722 -0.020928 -0.042863 0.581143 Mulliken charges: 1 1 C -0.213083 2 C -0.018267 3 C 0.157029 4 C -0.186886 5 C -0.140032 6 C -0.162091 7 C 0.139419 8 O -0.362644 9 C 0.016952 10 C -0.210551 11 C 0.094163 12 C 0.181408 13 O -0.351955 14 H 0.143755 15 H 0.127577 16 H 0.151569 17 H 0.089357 18 H 0.078167 19 H 0.098031 20 H 0.077310 21 H 0.148064 22 H 0.077516 23 H 0.100317 24 C -0.052870 25 C -0.141390 26 C -0.186031 27 C -0.200781 28 H 0.136035 29 C -0.209375 30 H 0.142161 31 C 0.259647 32 H 0.133077 33 H 0.137018 34 H 0.257913 35 Cl -0.320058 36 H 0.087396 37 O -0.299143 38 C -0.141379 39 H 0.128196 40 H 0.117421 41 H 0.117036 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.069328 2 C -0.018267 3 C 0.157029 4 C -0.059309 5 C 0.011537 6 C -0.014027 7 C 0.226816 8 O -0.362644 9 C 0.192499 10 C -0.043028 11 C 0.171474 12 C 0.281725 13 O -0.351955 24 C -0.052870 25 C -0.005354 26 C -0.043870 27 C -0.067704 29 C -0.072357 31 C 0.259647 35 Cl -0.062144 37 O -0.299143 38 C 0.221274 Electronic spatial extent (au): = 8590.1259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7390 Y= 5.1836 Z= -0.3825 Tot= 5.4809 Quadrupole moment (field-independent basis, Debye-Ang): XX= -123.5665 YY= -141.6009 ZZ= -134.9317 XY= -10.9129 XZ= 8.3464 YZ= -8.0947 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.7999 YY= -8.2345 ZZ= -1.5653 XY= -10.9129 XZ= 8.3464 YZ= -8.0947 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -150.5590 YYY= 204.4959 ZZZ= 10.5432 XYY= 20.1074 XXY= 45.8971 XXZ= -34.1451 XZZ= -20.8539 YZZ= 60.2009 YYZ= 20.0150 XYZ= 2.0494 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6910.3723 YYYY= -3025.1706 ZZZZ= -521.0959 XXXY= -239.3650 XXXZ= 323.7353 YYYX= -67.2546 YYYZ= -63.4576 ZZZX= -33.9484 ZZZY= -39.4436 XXYY= -1823.2685 XXZZ= -1434.3187 YYZZ= -603.3405 XXYZ= -59.1444 YYXZ= 16.6045 ZZXY= 29.6698 N-N= 1.927255954386D+03 E-N=-7.100372224518D+03 KE= 1.378384044784D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 415.914 5.829 341.405 19.665 -35.659 290.878 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54129 LenP2D= 110013. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064586 -0.000028534 -0.000217897 2 6 0.000050441 -0.000000162 0.000037847 3 6 0.000013902 0.000025057 0.000169080 4 6 0.000044851 0.000003633 0.000180889 5 6 0.000055446 0.000006802 -0.000046055 6 6 0.000111416 -0.000063415 -0.000259834 7 6 0.000046552 0.000059996 0.000129918 8 8 -0.000123798 -0.000027749 0.000366174 9 6 -0.000068061 0.000026617 0.000158408 10 6 -0.000153016 0.000056380 -0.000098116 11 6 0.000012884 -0.000010581 -0.000012513 12 6 0.000022796 0.000035835 0.000107583 13 8 -0.000009694 -0.000048181 0.000287348 14 1 0.000113965 -0.000076067 -0.000367477 15 1 -0.000011363 0.000066732 0.000338209 16 1 0.000070071 -0.000014155 -0.000050756 17 1 -0.000082542 0.000039469 -0.000328675 18 1 -0.000405429 0.000122134 -0.000129799 19 1 -0.000226866 0.000011983 0.000209888 20 1 0.000078199 -0.000146383 -0.000054950 21 1 0.000139751 -0.000062959 -0.000484199 22 1 0.000154255 -0.000011831 0.000157581 23 1 -0.000005638 0.000183420 0.000106180 24 6 0.000023030 0.000026773 0.000054478 25 6 0.000017214 0.000071664 0.000081365 26 6 0.000061145 -0.000082890 -0.000009980 27 6 0.000017975 0.000043979 0.000044376 28 1 0.000010919 0.000141560 0.000118335 29 6 0.000057885 -0.000109493 -0.000049705 30 1 0.000076737 -0.000151319 -0.000041540 31 6 0.000046070 -0.000030608 -0.000008540 32 1 0.000007258 0.000083251 0.000062919 33 1 0.000082070 -0.000200213 -0.000103021 34 1 -0.000398685 -0.000246498 -0.000065664 35 17 -0.000428245 -0.000059497 -0.000338808 36 1 0.000164721 0.000225677 0.000211254 37 8 0.000038806 -0.000013306 -0.000025345 38 6 0.000070982 0.000030592 -0.000031453 39 1 0.000059168 0.000116544 -0.000021641 40 1 0.000164163 0.000015151 -0.000055481 41 1 0.000036080 -0.000009407 -0.000020380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484199 RMS 0.000142894 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 40 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09988 NET REACTION COORDINATE UP TO THIS POINT = 2.39681 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.335639 -0.410929 0.113899 2 6 0 3.001968 -0.229194 -0.242387 3 6 0 2.154544 -1.335684 -0.231312 4 6 0 2.624715 -2.608326 0.065762 5 6 0 3.964303 -2.773493 0.393834 6 6 0 4.815692 -1.673132 0.440580 7 6 0 2.454170 1.092702 -0.699096 8 8 0 3.117413 2.174377 -0.041525 9 6 0 2.171925 3.239085 0.078899 10 6 0 0.863316 2.542503 0.424466 11 6 0 0.927337 1.278905 -0.447482 12 6 0 0.305099 0.059045 0.204467 13 8 0 0.808357 -1.148385 -0.475608 14 1 0 4.992677 0.446780 0.138089 15 1 0 1.944055 -3.447213 0.060741 16 1 0 4.335236 -3.759661 0.636931 17 1 0 -0.014858 3.151836 0.224841 18 1 0 0.862179 2.271883 1.481615 19 1 0 2.534666 3.918325 0.846745 20 1 0 0.448039 1.461303 -1.406390 21 1 0 5.849635 -1.799127 0.730331 22 1 0 2.089036 3.784347 -0.868713 23 1 0 0.673108 -0.018452 1.229920 24 6 0 -1.193107 -0.008311 0.229694 25 6 0 -1.813210 -0.666116 1.296687 26 6 0 -2.000450 0.515447 -0.773993 27 6 0 -3.185850 -0.801125 1.358538 28 1 0 -1.203687 -1.086073 2.086310 29 6 0 -3.386267 0.394859 -0.727018 30 1 0 -1.562528 1.032589 -1.615704 31 6 0 -3.985787 -0.270661 0.342078 32 1 0 -3.659567 -1.314606 2.183444 33 1 0 -3.980740 0.821725 -1.519465 34 1 0 -0.213188 -2.525847 -0.609592 35 17 0 -0.923661 -3.627402 -0.757654 36 1 0 2.633887 1.178535 -1.777492 37 8 0 -5.323094 -0.449481 0.483407 38 6 0 -6.188380 0.056644 -0.529316 39 1 0 -7.193856 -0.220462 -0.227408 40 1 0 -6.115913 1.143215 -0.602204 41 1 0 -5.962856 -0.390426 -1.498918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392352 0.000000 3 C 2.394059 1.393762 0.000000 4 C 2.785342 2.428487 1.388860 0.000000 5 C 2.407896 2.793622 2.394438 1.389031 0.000000 6 C 1.389363 2.416815 2.765324 2.411525 1.392063 7 C 2.542005 1.502023 2.491115 3.783081 4.292139 8 O 2.862173 2.414710 3.644676 4.809211 5.038668 9 C 4.243287 3.580664 4.585308 5.864931 6.281950 10 C 4.569052 3.563822 4.139764 5.455478 6.154419 11 C 3.845413 2.573037 2.896349 4.272596 5.133508 12 C 4.058858 2.748793 2.357036 3.537616 4.631296 13 O 3.651448 2.389819 1.380934 2.392419 3.654710 14 H 1.080716 2.136498 3.371740 3.866024 3.390149 15 H 3.865427 3.400988 2.141999 1.080304 2.155518 16 H 3.389332 3.874920 3.374156 2.139553 1.081303 17 H 5.624270 4.555315 5.005218 6.338148 7.139453 18 H 4.597070 3.715679 4.197484 5.378440 6.021816 19 H 4.745840 4.313524 5.376923 6.573828 6.857799 20 H 4.574928 3.276467 3.480819 4.844278 5.791236 21 H 2.144591 3.394124 3.846198 3.390658 2.148742 22 H 4.859330 4.163440 5.159970 6.482782 6.936563 23 H 3.848853 2.763275 2.462712 3.445502 4.372786 24 C 5.544595 4.227328 3.630594 4.621982 5.854234 25 C 6.266773 5.074011 4.304204 4.998254 6.215774 26 C 6.464715 5.085399 4.580956 5.644050 6.910805 27 C 7.633752 6.417099 5.597605 6.220926 7.479678 28 H 5.918645 4.883094 4.087957 4.588740 5.693855 29 C 7.809242 6.436914 5.825898 6.766057 8.082428 30 H 6.313766 4.930793 4.619727 5.797982 7.005024 31 C 8.325736 7.012278 6.258332 7.017106 8.334914 32 H 8.308006 7.172086 6.295663 6.756515 7.965830 33 H 8.564430 7.175902 6.629891 7.609878 8.928047 34 H 5.068347 3.968209 2.676890 2.918322 4.303444 35 Cl 6.226198 5.217651 3.873545 3.782526 5.093848 36 H 2.999952 2.115119 2.990274 4.211649 4.701402 37 O 9.665875 8.359543 7.563812 8.246376 9.574174 38 C 10.554019 9.199268 8.463555 9.226420 10.580116 39 H 11.536118 10.195839 9.414686 10.109015 11.463352 40 H 10.590708 9.227607 8.641930 9.535136 10.860177 41 H 10.424039 9.053891 8.269977 9.006313 10.383160 6 7 8 9 10 6 C 0.000000 7 C 3.811231 0.000000 8 O 4.233190 1.429095 0.000000 9 C 5.590187 2.300413 1.429005 0.000000 10 C 5.778677 2.427989 2.331012 1.522203 0.000000 11 C 4.962104 1.558589 2.400647 2.380837 1.536578 12 C 4.837523 2.550173 3.527642 3.689643 2.554911 13 O 4.144091 2.789465 4.069510 4.627817 3.799448 14 H 2.148686 2.749929 2.556065 3.969523 4.639578 15 H 3.396754 4.631242 5.743649 6.690205 6.097294 16 H 2.150115 5.372970 6.095589 7.346684 7.198378 17 H 6.830890 3.345115 3.292036 2.193384 1.087348 18 H 5.681299 2.946253 2.723150 2.149076 1.091238 19 H 6.052473 3.221839 2.042051 1.087444 2.205588 20 H 5.684397 2.158865 3.081703 2.887625 2.166444 21 H 1.081143 4.683494 4.883598 6.271642 6.618662 22 H 6.239629 2.721589 2.081779 1.096426 2.171838 23 H 4.530124 2.850955 3.521320 3.766012 2.691361 24 C 6.238731 3.921417 4.839242 4.678863 3.282295 25 C 6.759389 5.028630 5.845533 5.710946 4.268465 26 C 7.261188 4.492491 5.429648 5.055130 3.707616 27 C 8.101093 6.295257 7.109495 6.831290 5.333674 28 H 6.267854 5.087776 5.816367 5.842213 4.494529 29 C 8.538852 5.882047 6.777496 6.295445 4.898699 30 H 7.227096 4.120394 5.067896 4.656871 3.510961 31 C 8.913061 6.664522 7.522022 7.092602 5.606646 32 H 8.660030 7.175092 7.940462 7.692302 6.199013 33 H 9.351112 6.492650 7.375483 6.801006 5.495891 34 H 5.207650 4.496299 5.788585 6.276721 5.283588 35 Cl 6.180219 5.804529 7.106600 7.578333 6.531341 36 H 4.220440 1.096632 2.058902 2.811666 3.137506 37 O 10.212450 8.016389 8.854510 8.363281 6.872198 38 C 11.181342 8.706085 9.556177 8.966190 7.537613 39 H 12.115515 9.748400 10.587355 9.989002 8.542654 40 H 11.336630 8.570780 9.307630 8.575829 7.191780 41 H 11.026516 8.584038 9.547434 9.046410 7.674510 11 12 13 14 15 11 C 0.000000 12 C 1.516667 0.000000 13 O 2.430366 1.474333 0.000000 14 H 4.190741 4.704055 4.519923 0.000000 15 H 4.860885 3.873071 2.619560 4.946035 0.000000 16 H 6.178744 5.568801 4.527183 4.286632 2.479389 17 H 2.201731 3.109364 4.433983 5.692122 6.885616 18 H 2.170638 2.614976 3.941047 4.711378 5.991444 19 H 3.350383 4.503058 5.513647 4.312265 7.430866 20 H 1.087428 2.140472 2.794039 4.905956 5.337047 21 H 5.923727 5.871220 5.224198 2.475727 4.291631 22 H 2.793603 4.267555 5.111410 4.536974 7.292487 23 H 2.135754 1.092240 2.050333 4.479644 3.839100 24 C 2.571337 1.499931 2.408958 6.203178 4.657937 25 C 3.786269 2.491191 3.200973 6.992924 4.835194 26 C 3.043257 2.545828 3.278226 7.052690 5.653192 27 C 4.950408 3.776042 4.408897 8.362719 5.916247 28 H 4.068721 2.670030 3.258163 6.673839 4.425629 29 C 4.412127 3.821861 4.476570 8.423646 6.617735 30 H 2.761311 2.783674 3.417245 6.810996 5.930870 31 C 5.211847 4.305734 4.941946 9.009392 6.732953 32 H 5.889631 4.639163 5.201973 9.063513 6.360382 33 H 5.044540 4.682098 5.282653 9.132923 7.471551 34 H 3.975326 2.759163 1.720148 6.041239 2.439664 35 Cl 5.253023 4.003176 3.037263 7.239086 2.987647 36 H 2.165944 3.256482 3.231411 3.125508 5.025188 37 O 6.551470 5.658000 6.245228 10.360389 7.872515 38 C 7.220391 6.534808 7.099951 11.207750 8.874777 39 H 8.261375 7.516580 8.059656 12.210258 9.695172 40 H 7.046256 6.561672 7.294722 11.154991 9.299172 41 H 7.167074 6.510822 6.889919 11.108753 8.619496 16 17 18 19 20 16 H 0.000000 17 H 8.176914 0.000000 18 H 7.011073 1.767198 0.000000 19 H 7.889077 2.733925 2.431264 0.000000 20 H 6.822311 2.394387 3.028056 3.932885 0.000000 21 H 2.479077 7.691543 6.481688 6.609979 6.661323 22 H 8.014015 2.454038 3.052338 1.777451 2.894564 23 H 5.268725 3.396204 2.311868 4.371548 3.031577 24 C 6.693359 3.372657 3.315236 5.449359 2.744065 25 C 6.914383 4.354271 3.977907 6.334317 4.116525 26 C 7.772270 3.448302 4.045674 5.896918 2.699938 27 C 8.114209 5.192914 5.083804 7.433669 5.095935 28 H 6.318896 4.778938 3.988650 6.368344 4.627772 29 C 8.873669 4.457954 5.143012 7.067460 4.037419 30 H 7.926137 3.205322 4.124129 5.583737 2.066394 31 C 9.027707 5.243616 5.591588 7.766505 5.071060 32 H 8.502169 6.088442 5.813919 8.218202 6.120865 33 H 9.736252 4.919374 5.879056 7.591995 4.476151 34 H 4.874862 5.742098 5.343012 7.155345 4.119402 35 Cl 5.442275 6.910085 6.557829 8.454118 5.310116 36 H 5.754112 3.862525 3.867317 3.795116 2.235086 37 O 10.210985 6.419790 6.830801 8.997452 6.366192 38 C 11.254813 6.947038 7.659081 9.638343 6.839911 39 H 12.091029 7.944491 8.604200 10.626736 7.913083 40 H 11.610347 6.476221 7.369529 9.199631 6.620676 41 H 11.043744 7.134258 7.909018 9.812000 6.673607 21 22 23 24 25 21 H 0.000000 22 H 6.919121 0.000000 23 H 5.496983 4.568412 0.000000 24 C 7.284084 5.134512 2.117383 0.000000 25 C 7.766831 6.302627 2.570157 1.398467 0.000000 26 C 8.321303 5.236275 3.383582 1.390508 2.391415 27 C 9.112116 7.335641 3.939629 2.423607 1.380650 28 H 7.217790 6.579907 2.322839 2.146790 1.082306 29 C 9.604131 6.441091 4.525368 2.426478 2.774087 30 H 8.274216 4.632935 3.768332 2.150683 3.380896 31 C 9.961048 7.403552 4.749440 2.807227 2.405775 32 H 9.631782 8.268096 4.621828 3.406900 2.148467 33 H 10.419536 6.785484 5.470221 3.394026 3.852605 34 H 6.251507 6.722048 3.233629 2.828892 3.106858 35 Cl 7.171766 8.001419 4.418670 3.761021 3.712254 36 H 5.049424 2.813005 3.784436 4.481437 5.712266 37 O 11.256660 8.642523 6.057847 4.161226 3.609383 38 C 12.245179 9.084414 7.083825 5.053026 4.795705 39 H 13.173538 10.130245 8.003358 6.021872 5.610065 40 H 12.393844 8.623676 7.127198 5.123679 5.039119 41 H 12.103261 9.091692 7.184771 5.087693 5.011085 26 27 28 29 30 26 C 0.000000 27 C 2.772404 0.000000 28 H 3.373578 2.130685 0.000000 29 C 1.391847 2.412486 3.856375 0.000000 30 H 1.080596 3.852765 4.280467 2.126614 0.000000 31 C 2.409387 1.398028 3.383389 1.394742 3.376915 32 H 3.853335 1.080990 2.468402 3.386406 4.933601 33 H 2.138009 3.398292 4.934909 1.078696 2.429295 34 H 3.531402 3.960419 3.212775 4.314248 3.936426 35 Cl 4.280530 4.193282 3.824251 4.716349 4.781205 36 H 4.787878 6.900948 5.897829 6.161161 4.202068 37 O 3.681319 2.336091 4.465877 2.435023 4.554630 38 C 4.220086 3.648965 5.744081 2.829366 4.850899 39 H 5.273688 4.349311 6.479560 3.889211 5.933748 40 H 4.166610 4.026193 6.027254 2.833122 4.666126 41 H 4.128775 4.005682 5.998955 2.802019 4.626176 31 32 33 34 35 31 C 0.000000 32 H 2.141698 0.000000 33 H 2.158396 4.287026 0.000000 34 H 4.497115 4.598443 5.121382 0.000000 35 Cl 4.674798 4.635112 5.451680 1.319135 0.000000 36 H 7.100200 7.842979 6.629268 4.815836 6.065744 37 O 1.356591 2.530986 2.725688 5.622907 5.567264 38 C 2.391207 3.954021 2.537601 6.509886 6.429743 39 H 3.258610 4.415943 3.616584 7.361426 7.155679 40 H 2.725463 4.453577 2.345993 6.950124 7.052831 41 H 2.704146 4.440612 2.323471 6.197548 6.034978 36 37 38 39 40 36 H 0.000000 37 O 8.430638 0.000000 38 C 8.980478 1.424953 0.000000 39 H 10.047114 2.014313 1.085780 0.000000 40 H 8.828451 2.084177 1.091421 1.778215 0.000000 41 H 8.743182 2.083841 1.091265 1.777917 1.783137 41 41 H 0.000000 Symmetry turned off by external request. Stoichiometry C18H19ClO3 Framework group C1[X(C18H19ClO3)] Deg. of freedom 117 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4154509 0.1606582 0.1233563 Standard basis: def2TZVPP (5D, 7F) 959 basis functions, 1463 primitive gaussians, 1089 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1926.9797643574 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 1926.8885686114 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54129 LenP2D= 110022. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 959 RedAO= T EigKep= 6.80D-06 NBF= 959 NBsUse= 959 1.00D-06 EigRej= -1.00D+00 NBFU= 959 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001700 -0.000632 0.000903 Rot= 1.000000 -0.000577 0.000065 0.000116 Ang= -0.07 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26480523. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2955. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2955 2933. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 2967. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2964 1919. Error on total polarization charges = 0.01929 SCF Done: E(RB3LYP) = -1383.69842705 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 959 NBasis= 959 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 959 NOA= 84 NOB= 84 NVA= 875 NVB= 875 **** Warning!!: The largest alpha MO coefficient is 0.48016683D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 180254 LenC2= 54129 LenP2D= 110022. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 39 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 42 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant.